# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ip-0bar
_database_code_depnum_ccdc_archive 'CCDC 2202161'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2022-08-18 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;

_audit_creation_date             2017-08-02
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'xcalibur in F:\Charlie\Structur At 10:45 on '
_chemical_name_systematic        ?
_chemical_name_common            Sc2BDC3
_chemical_formula_moiety         'C12 H6 O6 Sc1'

# Given Formula = C12 H6 O6 Sc1 
# Dc =      1.24 Fooo =   2352.00 Mu =      4.87 M =    291.13
# Found Formula = C12 H6 O6 Sc1 
# Dc =      1.24 FOOO =   2352.00 Mu =      4.87 M =    291.13

_chemical_formula_sum            'C12 H6 O6 Sc1'
_chemical_compound_source        ?
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         101.325

#end of refcif 
_cell_length_a                   8.7425(2)
_cell_length_b                   20.7426(6)
_cell_length_c                   34.3362(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6226.6(3)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,y+1/2,z+1/2
-x,-y+1/2,-z+1/2
x+1/2,y,z+1/2
-x+1/2,-y,-z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y+1/4,z+1/4
x,-y+1/4,-z+1/4
-x,y+3/4,z+3/4
x,-y+3/4,-z+3/4
-x+1/2,y+1/4,z+3/4
x+1/2,-y+1/4,-z+3/4
-x+1/2,y+3/4,z+1/4
x+1/2,-y+3/4,-z+1/4
x+1/4,-y,z+1/4
-x+1/4,y,-z+1/4
x+1/4,-y+1/2,z+3/4
-x+1/4,y+1/2,-z+3/4
x+3/4,-y,z+3/4
-x+3/4,y,-z+3/4
x+3/4,-y+1/2,z+1/4
-x+3/4,y+1/2,-z+1/4
-x+1/4,-y+3/4,z+1/2
x+1/4,y+3/4,-z+1/2
-x+1/4,-y+5/4,z+1
x+1/4,y+5/4,-z+1
-x+3/4,-y+3/4,z+1
x+3/4,y+3/4,-z+1
-x+3/4,-y+5/4,z+1/2
x+3/4,y+5/4,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Sc 0.2436 0.3510 9.1890 9.0213 7.3679 0.5729 1.6409 136.1080 1.4680 51.3531
1.3329 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0028 0.0015 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0101 0.0057 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            16
_chemical_formula_weight         291.13


_cell_measurement_reflns_used    7581
_cell_measurement_theta_min      2
_cell_measurement_theta_max      26
_cell_measurement_temperature    298
_cell_measurement_pressure       101.325
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2352
_exptl_absorpt_coefficient_mu    0.441

# Sheldrick geometric approximatio 0.91 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  'Pilatus 300K'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.68890
_diffrn_radiation_type           synchrotron
_diffrn_source_type              'Diamond Light Source I19'
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            1495
_reflns_number_total             1495
_diffrn_reflns_av_R_equivalents  0.000
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 1495 
# Theoretical number of reflections is about 3190 


_diffrn_reflns_theta_min         2.224
_diffrn_reflns_theta_max         25.521
_diffrn_measured_fraction_theta_max 0.934

_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_full 0.937


_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       42
_reflns_limit_h_min              0
_reflns_limit_h_max              10
_reflns_limit_k_min              0
_reflns_limit_k_max              22
_reflns_limit_l_min              0
_reflns_limit_l_max              42

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.39
_refine_diff_density_max         0.28


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         1487
_refine_ls_number_restraints     0
_refine_ls_number_parameters     88
_oxford_refine_ls_R_factor_ref   0.0338
_refine_ls_wR_factor_ref         0.0695
_refine_ls_goodness_of_fit_ref   42.3716
_refine_ls_shift/su_max          0.0009716
_refine_ls_shift/su_mean         0.0000714


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        1487
_refine_ls_R_factor_all          0.0338
_refine_ls_wR_factor_all         0.0695

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                1419
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_gt          0.0693


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed

# WARNING. The IUCr will not accept pure Unit Weights for F-squared refinements 
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./4Fsq 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Sc1 Sc 0.3750 0.3750 0.635712(12) 0.0158 1.0000 Uani S T . . . .
O1 O 0.24133(16) 0.33328(8) 0.67940(4) 0.0363 1.0000 Uani . . . . . .
C1 C 0.1023(2) 0.31966(11) 0.68230(5) 0.0313 1.0000 Uani . . . . . .
O2 O 0.00457(17) 0.33428(9) 0.65742(4) 0.0480 1.0000 Uani . . . . . .
C2 C 0.0493(2) 0.28356(12) 0.71746(5) 0.0345 1.0000 Uani . . . . . .
C3 C 0.1531(2) 0.26425(14) 0.74529(7) 0.0547 1.0000 Uani . . . . . .
C4 C 0.1037(3) 0.23054(15) 0.77781(7) 0.0545 1.0000 Uani . . . . . .
O3 O 0.24478(17) 0.45830(7) 0.63535(5) 0.0428 1.0000 Uani . . . . . .
C5 C 0.1250 0.48661(14) 0.6250 0.0310 1.0000 Uani S T . . . .
C6 C 0.1250 0.55821(14) 0.6250 0.0335 1.0000 Uani S T . . . .
C7 C 0.2608(2) 0.59167(11) 0.62532(11) 0.0575 1.0000 Uani . . . . . .
H31 H 0.2584 0.2744 0.7424 0.0656 1.0000 Uiso R . . . . .
H41 H 0.1758 0.2166 0.7967 0.0654 1.0000 Uiso R . . . . .
H71 H 0.3551 0.5690 0.6263 0.0708 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          13.3(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sc1 . O1 29_554 2.0892(13) yes
Sc1 . O3 29_554 2.0692(14) yes
Sc1 . O2 16_556 2.0470(14) yes
Sc1 . O2 18_556 2.0470(14) yes
Sc1 . O1 . 2.0892(13) yes
Sc1 . O3 . 2.0692(14) yes
O1 . C1 . 1.252(2) yes
C1 . O2 . 1.246(2) yes
C1 . C2 . 1.494(2) yes
C2 . C4 4_556 1.379(3) yes
C2 . C3 . 1.377(3) yes
C3 . C4 . 1.386(3) yes
C3 . H31 . 0.950 no
C4 . H41 . 0.950 no
O3 . C5 . 1.2521(19) yes
C5 . C6 . 1.485(4) yes
C6 . C7 18_556 1.375(3) yes
C6 . C7 . 1.375(3) yes
C7 . C7 10_566 1.383(5) yes
C7 . H71 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 29_554 Sc1 . O3 29_554 92.43(7) yes
O1 29_554 Sc1 . O2 16_556 92.24(6) yes
O3 29_554 Sc1 . O2 16_556 92.04(7) yes
O1 29_554 Sc1 . O2 18_556 179.53(6) yes
O3 29_554 Sc1 . O2 18_556 87.45(7) yes
O2 16_556 Sc1 . O2 18_556 87.30(10) yes
O1 29_554 Sc1 . O1 . 88.21(8) yes
O3 29_554 Sc1 . O1 . 88.07(6) yes
O2 16_556 Sc1 . O1 . 179.53(6) yes
O2 18_556 Sc1 . O1 . 92.24(6) yes
O1 29_554 Sc1 . O3 . 88.07(6) yes
O3 29_554 Sc1 . O3 . 179.30(10) yes
O2 16_556 Sc1 . O3 . 87.45(7) yes
O2 18_556 Sc1 . O3 . 92.04(7) yes
O1 . Sc1 . O3 . 92.43(7) yes
Sc1 . O1 . C1 . 133.93(12) yes
O1 . C1 . O2 . 123.81(17) yes
O1 . C1 . C2 . 118.60(17) yes
O2 . C1 . C2 . 117.59(17) yes
Sc1 16_456 O2 . C1 . 167.47(16) yes
C1 . C2 . C4 4_556 120.17(18) yes
C1 . C2 . C3 . 120.13(18) yes
C4 4_556 C2 . C3 . 119.70(18) yes
C2 . C3 . C4 . 120.0(2) yes
C2 . C3 . H31 . 120.1 no
C4 . C3 . H31 . 119.8 no
C3 . C4 . C2 4_556 120.25(19) yes
C3 . C4 . H41 . 119.8 no
C2 4_556 C4 . H41 . 119.9 no
Sc1 . O3 . C5 . 148.60(16) yes
O3 . C5 . O3 18_556 124.0(3) yes
O3 . C5 . C6 . 117.98(14) yes
O3 18_556 C5 . C6 . 117.98(14) yes
C5 . C6 . C7 18_556 120.32(14) yes
C5 . C6 . C7 . 120.32(14) yes
C7 18_556 C6 . C7 . 119.4(3) yes
C7 10_566 C7 . C6 . 120.30(14) yes
C7 10_566 C7 . H71 . 119.7 no
C6 . C7 . H71 . 120.0 no


# looking for ARCHIVE-HKL.CIF 

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ip-200bar
_database_code_depnum_ccdc_archive 'CCDC 2202164'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2022-08-18 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;

_audit_creation_date             2017-08-02
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'xcalibur in F:\Charlie\Structur At 11:25 on '
_chemical_name_systematic        ?
_chemical_name_common            Sc2BDC3
_chemical_formula_moiety         'C12 H6 O6 Sc1, 0.249(C5 H12)'

# Given Formula = C12 H6 O6 Sc1 
# Dc =      1.24 Fooo =   2352.00 Mu =      4.88 M =    291.13
# Found Formula = C12 H6 O6 Sc1 
# Dc =      1.24 FOOO =   2352.00 Mu =      4.88 M =    291.13

_chemical_formula_sum            'C13.2 H9 O6 Sc1'
_chemical_compound_source        ?
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         20000

#end of refcif 
_cell_length_a                   8.7465(4)
_cell_length_b                   20.7246(10)
_cell_length_c                   34.3207(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6221.2(5)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,y+1/2,z+1/2
-x,-y+1/2,-z+1/2
x+1/2,y,z+1/2
-x+1/2,-y,-z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y+1/4,z+1/4
x,-y+1/4,-z+1/4
-x,y+3/4,z+3/4
x,-y+3/4,-z+3/4
-x+1/2,y+1/4,z+3/4
x+1/2,-y+1/4,-z+3/4
-x+1/2,y+3/4,z+1/4
x+1/2,-y+3/4,-z+1/4
x+1/4,-y,z+1/4
-x+1/4,y,-z+1/4
x+1/4,-y+1/2,z+3/4
-x+1/4,y+1/2,-z+3/4
x+3/4,-y,z+3/4
-x+3/4,y,-z+3/4
x+3/4,-y+1/2,z+1/4
-x+3/4,y+1/2,-z+1/4
-x+1/4,-y+3/4,z+1/2
x+1/4,y+3/4,-z+1/2
-x+1/4,-y+5/4,z+1
x+1/4,y+5/4,-z+1
-x+3/4,-y+3/4,z+1
x+3/4,y+3/4,-z+1
-x+3/4,-y+5/4,z+1/2
x+3/4,y+5/4,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Sc 0.2436 0.3510 9.1890 9.0213 7.3679 0.5729 1.6409 136.1080 1.4680 51.3531
1.3329 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0028 0.0015 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0101 0.0057 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            16
_chemical_formula_weight         291.13


_cell_measurement_reflns_used    4326
_cell_measurement_theta_min      2
_cell_measurement_theta_max      26
_cell_measurement_temperature    298
_cell_measurement_pressure       20000
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2352
_exptl_absorpt_coefficient_mu    0.446

# Sheldrick geometric approximatio 0.91 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  'Pilatus 300K'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.68890
_diffrn_radiation_type           synchrotron
_diffrn_source_type              'Diamond Light Source I19'
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            1568
_reflns_number_total             1568
_diffrn_reflns_av_R_equivalents  0.000
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 1568 
# Theoretical number of reflections is about 3179 


_diffrn_reflns_theta_min         2.225
_diffrn_reflns_theta_max         25.497
_diffrn_measured_fraction_theta_max 0.984

_diffrn_reflns_theta_full        25.497
_diffrn_measured_fraction_theta_full 0.984


_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       42
_reflns_limit_h_min              0
_reflns_limit_h_max              10
_reflns_limit_k_min              0
_reflns_limit_k_max              25
_reflns_limit_l_min              0
_reflns_limit_l_max              42

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.32
_refine_diff_density_max         0.27


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         1561
_refine_ls_number_restraints     0
_refine_ls_number_parameters     88
_oxford_refine_ls_R_factor_ref   0.0366
_refine_ls_wR_factor_ref         0.0885
_refine_ls_goodness_of_fit_ref   1.0115
_refine_ls_shift/su_max          0.0010032
_refine_ls_shift/su_mean         0.0000799


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        1561
_refine_ls_R_factor_all          0.0366
_refine_ls_wR_factor_all         0.0885

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                1373
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_gt          0.0864


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² +21.86P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Sc1 Sc 0.3750 0.3750 0.635649(11) 0.0138 1.0000 Uani S T . . . .
O1 O 0.24172(15) 0.33335(7) 0.67947(4) 0.0357 1.0000 Uani . . . . . .
C1 C 0.1026(2) 0.31977(10) 0.68229(5) 0.0309 1.0000 Uani . . . . . .
O2 O 0.00461(16) 0.33428(9) 0.65745(4) 0.0469 1.0000 Uani . . . . . .
C2 C 0.0493(2) 0.28366(11) 0.71746(5) 0.0349 1.0000 Uani . . . . . .
C3 C 0.1531(3) 0.26397(15) 0.74527(7) 0.0561 1.0000 Uani . . . . . .
C4 C 0.1033(3) 0.23078(15) 0.77787(7) 0.0576 1.0000 Uani . . . . . .
O3 O 0.24469(17) 0.45824(7) 0.63528(5) 0.0424 1.0000 Uani . . . . . .
C5 C 0.1250 0.48637(12) 0.6250 0.0299 1.0000 Uani S T . . . .
C6 C 0.1250 0.55827(13) 0.6250 0.0342 1.0000 Uani S T . . . .
C7 C 0.2611(3) 0.59143(10) 0.62540(11) 0.0617 1.0000 Uani . . . . . .
H31 H 0.2588 0.2732 0.7420 0.0667 1.0000 Uiso R . . . . .
H41 H 0.1749 0.2177 0.7971 0.0677 1.0000 Uiso R . . . . .
H71 H 0.3552 0.5686 0.6262 0.0727 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.682(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sc1 . O1 29_554 2.0896(13) yes
Sc1 . O3 29_554 2.0678(13) yes
Sc1 . O2 16_556 2.0458(13) yes
Sc1 . O2 18_556 2.0458(13) yes
Sc1 . O1 . 2.0896(13) yes
Sc1 . O3 . 2.0678(13) yes
O1 . C1 . 1.253(2) yes
C1 . O2 . 1.245(2) yes
C1 . C2 . 1.495(2) yes
C2 . C4 4_556 1.378(3) yes
C2 . C3 . 1.379(3) yes
C3 . C4 . 1.384(3) yes
C3 . H31 . 0.950 no
C4 . H41 . 0.950 no
O3 . C5 . 1.2490(18) yes
C5 . C6 . 1.490(4) yes
C6 . C7 18_556 1.374(3) yes
C6 . C7 . 1.374(3) yes
C7 . C7 10_566 1.392(4) yes
C7 . H71 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 29_554 Sc1 . O3 29_554 92.39(6) yes
O1 29_554 Sc1 . O2 16_556 92.34(6) yes
O3 29_554 Sc1 . O2 16_556 91.96(6) yes
O1 29_554 Sc1 . O2 18_556 179.71(6) yes
O3 29_554 Sc1 . O2 18_556 87.52(7) yes
O2 16_556 Sc1 . O2 18_556 87.39(10) yes
O1 29_554 Sc1 . O1 . 87.93(8) yes
O3 29_554 Sc1 . O1 . 88.13(6) yes
O2 16_556 Sc1 . O1 . 179.71(6) yes
O2 18_556 Sc1 . O1 . 92.34(6) yes
O1 29_554 Sc1 . O3 . 88.13(6) yes
O3 29_554 Sc1 . O3 . 179.29(10) yes
O2 16_556 Sc1 . O3 . 87.52(7) yes
O2 18_556 Sc1 . O3 . 91.96(6) yes
O1 . Sc1 . O3 . 92.39(6) yes
Sc1 . O1 . C1 . 133.65(12) yes
O1 . C1 . O2 . 124.14(17) yes
O1 . C1 . C2 . 118.51(16) yes
O2 . C1 . C2 . 117.35(17) yes
Sc1 16_456 O2 . C1 . 167.34(15) yes
C1 . C2 . C4 4_556 120.30(18) yes
C1 . C2 . C3 . 120.14(18) yes
C4 4_556 C2 . C3 . 119.56(18) yes
C2 . C3 . C4 . 120.0(2) yes
C2 . C3 . H31 . 120.0 no
C4 . C3 . H31 . 120.0 no
C3 . C4 . C2 4_556 120.5(2) yes
C3 . C4 . H41 . 119.8 no
C2 4_556 C4 . H41 . 119.7 no
Sc1 . O3 . C5 . 148.55(14) yes
O3 . C5 . O3 18_556 124.4(2) yes
O3 . C5 . C6 . 117.82(12) yes
O3 18_556 C5 . C6 . 117.82(12) yes
C5 . C6 . C7 18_556 120.00(14) yes
C5 . C6 . C7 . 120.00(14) yes
C7 18_556 C6 . C7 . 120.0(3) yes
C7 10_566 C7 . C6 . 119.98(14) yes
C7 10_566 C7 . H71 . 119.9 no
C6 . C7 . H71 . 120.1 no


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
# looking for PLATON_SQD.SQF 

# SQUEEZE RESULTS (Version = 290617) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.038 0.036 0.035 2193 167 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ip-100bar
_database_code_depnum_ccdc_archive 'CCDC 2202162'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2022-08-18 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;

#looking for refcif 

__publ_contact_author_name       'Stephen A. Moggach'

_audit_creation_date             2017-08-02
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'xcalibur in F:\Charlie\Structur At 11:11 on '
_chemical_name_systematic        ?
_chemical_name_common            Sc2BDC3
_chemical_formula_moiety         'C12 H6 O6 Sc1, 0.329(C5 H12)'

# Given Formula = C12 H6 O6 Sc1 
# Dc =      1.24 Fooo =   2352.00 Mu =      4.88 M =    291.13
# Found Formula = C12 H6 O6 Sc1 
# Dc =      1.24 FOOO =   2352.00 Mu =      4.88 M =    291.13

_chemical_formula_sum            'C13.6 H9.9 O6 Sc1'
_chemical_compound_source        ?
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         10000

#end of refcif 
_cell_length_a                   8.7455(4)
_cell_length_b                   20.7289(10)
_cell_length_c                   34.3277(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6223.1(5)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,y+1/2,z+1/2
-x,-y+1/2,-z+1/2
x+1/2,y,z+1/2
-x+1/2,-y,-z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y+1/4,z+1/4
x,-y+1/4,-z+1/4
-x,y+3/4,z+3/4
x,-y+3/4,-z+3/4
-x+1/2,y+1/4,z+3/4
x+1/2,-y+1/4,-z+3/4
-x+1/2,y+3/4,z+1/4
x+1/2,-y+3/4,-z+1/4
x+1/4,-y,z+1/4
-x+1/4,y,-z+1/4
x+1/4,-y+1/2,z+3/4
-x+1/4,y+1/2,-z+3/4
x+3/4,-y,z+3/4
-x+3/4,y,-z+3/4
x+3/4,-y+1/2,z+1/4
-x+3/4,y+1/2,-z+1/4
-x+1/4,-y+3/4,z+1/2
x+1/4,y+3/4,-z+1/2
-x+1/4,-y+5/4,z+1
x+1/4,y+5/4,-z+1
-x+3/4,-y+3/4,z+1
x+3/4,y+3/4,-z+1
-x+3/4,-y+5/4,z+1/2
x+3/4,y+5/4,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Sc 0.2436 0.3510 9.1890 9.0213 7.3679 0.5729 1.6409 136.1080 1.4680 51.3531
1.3329 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0028 0.0015 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0101 0.0057 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            16
_chemical_formula_weight         291.13


_cell_measurement_reflns_used    4467
_cell_measurement_theta_min      2
_cell_measurement_theta_max      26
_cell_measurement_temperature    298
_cell_measurement_pressure       10000
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2352
_exptl_absorpt_coefficient_mu    0.447

# Sheldrick geometric approximatio 0.91 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  'Pilatus 300K'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.68890
_diffrn_radiation_type           synchrotron
_diffrn_source_type              'Diamond Light Source I19'
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10697
_reflns_number_total             1567
_diffrn_reflns_av_R_equivalents  0.065
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 1567 
# Theoretical number of reflections is about 3178 


_diffrn_reflns_theta_min         2.225
_diffrn_reflns_theta_max         25.490
_diffrn_measured_fraction_theta_max 0.984

_diffrn_reflns_theta_full        25.490
_diffrn_measured_fraction_theta_full 0.984


_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_reflns_limit_h_min              0
_reflns_limit_h_max              10
_reflns_limit_k_min              0
_reflns_limit_k_max              25
_reflns_limit_l_min              0
_reflns_limit_l_max              42

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.30
_refine_diff_density_max         0.29


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         1559
_refine_ls_number_restraints     0
_refine_ls_number_parameters     88
_oxford_refine_ls_R_factor_ref   0.0374
_refine_ls_wR_factor_ref         0.0904
_refine_ls_goodness_of_fit_ref   1.0043
_refine_ls_shift/su_max          0.0049635
_refine_ls_shift/su_mean         0.0000989


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        1559
_refine_ls_R_factor_all          0.0374
_refine_ls_wR_factor_all         0.0904

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                1371
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_gt          0.0877


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² +21.02P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Sc1 Sc 0.3750 0.3750 0.635681(11) 0.0127 1.0000 Uani S T . . . .
O1 O 0.24158(15) 0.33327(7) 0.67949(4) 0.0338 1.0000 Uani . . . . . .
C1 C 0.1023(2) 0.31964(10) 0.68235(5) 0.0288 1.0000 Uani . . . . . .
O2 O 0.00457(16) 0.33421(9) 0.65741(4) 0.0456 1.0000 Uani . . . . . .
C2 C 0.0493(2) 0.28366(11) 0.71746(5) 0.0325 1.0000 Uani . . . . . .
C3 C 0.1530(2) 0.26413(15) 0.74534(7) 0.0530 1.0000 Uani . . . . . .
C4 C 0.1034(2) 0.23060(15) 0.77775(7) 0.0536 1.0000 Uani . . . . . .
O3 O 0.24460(16) 0.45826(6) 0.63527(5) 0.0406 1.0000 Uani . . . . . .
C5 C 0.1250 0.48640(12) 0.6250 0.0280 1.0000 Uani S T . . . .
C6 C 0.1250 0.55838(13) 0.6250 0.0319 1.0000 Uani S T . . . .
C7 C 0.2609(3) 0.59139(10) 0.62546(10) 0.0572 1.0000 Uani . . . . . .
H31 H 0.2585 0.2737 0.7422 0.0630 1.0000 Uiso R . . . . .
H41 H 0.1752 0.2172 0.7969 0.0639 1.0000 Uiso R . . . . .
H71 H 0.3549 0.5685 0.6264 0.0678 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.722(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sc1 . O1 29_554 2.0909(12) yes
Sc1 . O3 29_554 2.0686(13) yes
Sc1 . O2 16_556 2.0462(13) yes
Sc1 . O2 18_556 2.0462(13) yes
Sc1 . O1 . 2.0909(12) yes
Sc1 . O3 . 2.0686(13) yes
O1 . C1 . 1.255(2) yes
C1 . O2 . 1.247(2) yes
C1 . C2 . 1.491(2) yes
C2 . C4 4_556 1.378(3) yes
C2 . C3 . 1.379(3) yes
C3 . C4 . 1.382(3) yes
C3 . H31 . 0.950 no
C4 . H41 . 0.950 no
O3 . C5 . 1.2484(18) yes
C5 . C6 . 1.492(4) yes
C6 . C7 18_556 1.371(3) yes
C6 . C7 . 1.371(3) yes
C7 . C7 10_566 1.394(4) yes
C7 . H71 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 29_554 Sc1 . O3 29_554 92.43(6) yes
O1 29_554 Sc1 . O2 16_556 92.29(6) yes
O3 29_554 Sc1 . O2 16_556 91.98(6) yes
O1 29_554 Sc1 . O2 18_556 179.68(6) yes
O3 29_554 Sc1 . O2 18_556 87.46(7) yes
O2 16_556 Sc1 . O2 18_556 87.41(10) yes
O1 29_554 Sc1 . O1 . 88.01(8) yes
O3 29_554 Sc1 . O1 . 88.13(6) yes
O2 16_556 Sc1 . O1 . 179.68(6) yes
O2 18_556 Sc1 . O1 . 92.29(6) yes
O1 29_554 Sc1 . O3 . 88.13(6) yes
O3 29_554 Sc1 . O3 . 179.22(10) yes
O2 16_556 Sc1 . O3 . 87.46(7) yes
O2 18_556 Sc1 . O3 . 91.98(6) yes
O1 . Sc1 . O3 . 92.43(6) yes
Sc1 . O1 . C1 . 133.74(12) yes
O1 . C1 . O2 . 123.87(16) yes
O1 . C1 . C2 . 118.52(16) yes
O2 . C1 . C2 . 117.61(17) yes
Sc1 16_456 O2 . C1 . 167.45(15) yes
C1 . C2 . C4 4_556 120.32(17) yes
C1 . C2 . C3 . 120.24(17) yes
C4 4_556 C2 . C3 . 119.44(18) yes
C2 . C3 . C4 . 120.00(19) yes
C2 . C3 . H31 . 120.0 no
C4 . C3 . H31 . 120.0 no
C3 . C4 . C2 4_556 120.56(19) yes
C3 . C4 . H41 . 119.7 no
C2 4_556 C4 . H41 . 119.7 no
Sc1 . O3 . C5 . 148.61(14) yes
O3 . C5 . O3 18_556 124.3(2) yes
O3 . C5 . C6 . 117.86(12) yes
O3 18_556 C5 . C6 . 117.86(12) yes
C5 . C6 . C7 18_556 119.93(13) yes
C5 . C6 . C7 . 119.93(13) yes
C7 18_556 C6 . C7 . 120.1(3) yes
C7 10_566 C7 . C6 . 119.91(13) yes
C7 10_566 C7 . H71 . 120.0 no
C6 . C7 . H71 . 120.1 no


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
# looking for PLATON_SQD.SQF 

# SQUEEZE RESULTS (Version = 290617) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.038 0.037 0.035 2192 221 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ip-700bar
_database_code_depnum_ccdc_archive 'CCDC 2202165'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2022-08-18 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;
_audit_creation_date             2017-08-02
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'xcalibur in C:\frames\Diamond\M At 16:42 on '
_chemical_name_systematic        ?
_chemical_name_common            Sc2BDC3
_chemical_formula_moiety         'C12 H6 O6 Sc1, 0.405(C5 H12)'

# Given Formula = C12 H6 O6 Sc1 
# Dc =      1.24 Fooo =   2352.00 Mu =      4.88 M =    291.13
# Found Formula = C12 H6 O6 Sc1 
# Dc =      1.24 FOOO =   2352.00 Mu =      4.88 M =    291.13

_chemical_formula_sum            'C14 H10.9 O6 Sc1'
_chemical_compound_source        ?
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         70000

#end of refcif 
_cell_length_a                   8.7541(4)
_cell_length_b                   20.7081(12)
_cell_length_c                   34.2740(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6213.2(6)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,y+1/2,z+1/2
-x,-y+1/2,-z+1/2
x+1/2,y,z+1/2
-x+1/2,-y,-z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y+1/4,z+1/4
x,-y+1/4,-z+1/4
-x,y+3/4,z+3/4
x,-y+3/4,-z+3/4
-x+1/2,y+1/4,z+3/4
x+1/2,-y+1/4,-z+3/4
-x+1/2,y+3/4,z+1/4
x+1/2,-y+3/4,-z+1/4
x+1/4,-y,z+1/4
-x+1/4,y,-z+1/4
x+1/4,-y+1/2,z+3/4
-x+1/4,y+1/2,-z+3/4
x+3/4,-y,z+3/4
-x+3/4,y,-z+3/4
x+3/4,-y+1/2,z+1/4
-x+3/4,y+1/2,-z+1/4
-x+1/4,-y+3/4,z+1/2
x+1/4,y+3/4,-z+1/2
-x+1/4,-y+5/4,z+1
x+1/4,y+5/4,-z+1
-x+3/4,-y+3/4,z+1
x+3/4,y+3/4,-z+1
-x+3/4,-y+5/4,z+1/2
x+3/4,y+5/4,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Sc 0.2436 0.3510 9.1890 9.0213 7.3679 0.5729 1.6409 136.1080 1.4680 51.3531
1.3329 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0028 0.0015 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0101 0.0057 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            16
_chemical_formula_weight         291.13


_cell_measurement_reflns_used    3532
_cell_measurement_theta_min      2
_cell_measurement_theta_max      26
_cell_measurement_temperature    298
_cell_measurement_pressure       70000
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2352
_exptl_absorpt_coefficient_mu    0.449

# Sheldrick geometric approximatio 0.91 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  'Pilatus 300K'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.68890
_diffrn_radiation_type           synchrotron
_diffrn_source_type              'Diamond Light Source I19'
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10768
_reflns_number_total             1565
_diffrn_reflns_av_R_equivalents  0.073
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 1565 
# Theoretical number of reflections is about 3179 


_diffrn_reflns_theta_min         2.228
_diffrn_reflns_theta_max         25.509
_diffrn_measured_fraction_theta_max 0.982

_diffrn_reflns_theta_full        25.509
_diffrn_measured_fraction_theta_full 0.982


_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_reflns_limit_h_min              0
_reflns_limit_h_max              10
_reflns_limit_k_min              0
_reflns_limit_k_max              25
_reflns_limit_l_min              0
_reflns_limit_l_max              42

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.35
_refine_diff_density_max         0.37


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         1556
_refine_ls_number_restraints     0
_refine_ls_number_parameters     88
_oxford_refine_ls_R_factor_ref   0.0448
_refine_ls_wR_factor_ref         0.1039
_refine_ls_goodness_of_fit_ref   0.9879
_refine_ls_shift/su_max          0.0007478
_refine_ls_shift/su_mean         0.0000600


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        1556
_refine_ls_R_factor_all          0.0448
_refine_ls_wR_factor_all         0.1039

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                1315
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_gt          0.1001


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² +21.58P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Sc1 Sc 0.3750 0.3750 0.635600(13) 0.0159 1.0000 Uani S T . . . .
O1 O 0.24168(17) 0.33335(9) 0.67942(5) 0.0399 1.0000 Uani . . . . . .
C1 C 0.1025(3) 0.31983(12) 0.68223(6) 0.0344 1.0000 Uani . . . . . .
O2 O 0.00480(18) 0.33435(10) 0.65745(5) 0.0513 1.0000 Uani . . . . . .
C2 C 0.0493(3) 0.28369(13) 0.71747(7) 0.0408 1.0000 Uani . . . . . .
C3 C 0.1532(3) 0.26378(18) 0.74520(8) 0.0647 1.0000 Uani . . . . . .
C4 C 0.1028(3) 0.23037(18) 0.77769(8) 0.0643 1.0000 Uani . . . . . .
O3 O 0.24448(19) 0.45819(8) 0.63534(6) 0.0475 1.0000 Uani . . . . . .
C5 C 0.1250 0.48637(15) 0.6250 0.0330 1.0000 Uani S T . . . .
C6 C 0.1250 0.55837(16) 0.6250 0.0405 1.0000 Uani S T . . . .
C7 C 0.2602(3) 0.59136(13) 0.62569(14) 0.0781 1.0000 Uani . . . . . .
H31 H 0.2587 0.2743 0.7425 0.0656 1.0000 Uiso R . . . . .
H41 H 0.1755 0.2166 0.7966 0.0654 1.0000 Uiso R . . . . .
H71 H 0.3556 0.5689 0.6265 0.0708 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.674(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sc1 . O1 29_554 2.0885(15) yes
Sc1 . O3 29_554 2.0673(16) yes
Sc1 . O2 16_556 2.0438(16) yes
Sc1 . O2 18_556 2.0438(16) yes
Sc1 . O1 . 2.0885(15) yes
Sc1 . O3 . 2.0673(16) yes
O1 . C1 . 1.254(3) yes
C1 . O2 . 1.242(3) yes
C1 . C2 . 1.495(3) yes
C2 . C4 4_556 1.373(3) yes
C2 . C3 . 1.378(3) yes
C3 . C4 . 1.383(3) yes
C3 . H31 . 0.953 no
C4 . H41 . 0.951 no
O3 . C5 . 1.249(2) yes
C5 . C6 . 1.491(4) yes
C6 . C7 18_556 1.367(3) yes
C6 . C7 . 1.367(3) yes
C7 . C7 10_566 1.394(6) yes
C7 . H71 . 0.957 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 29_554 Sc1 . O3 29_554 92.20(7) yes
O1 29_554 Sc1 . O2 16_556 92.21(7) yes
O3 29_554 Sc1 . O2 16_556 91.88(7) yes
O1 29_554 Sc1 . O2 18_556 179.76(7) yes
O3 29_554 Sc1 . O2 18_556 87.76(8) yes
O2 16_556 Sc1 . O2 18_556 87.56(11) yes
O1 29_554 Sc1 . O1 . 88.03(9) yes
O3 29_554 Sc1 . O1 . 88.16(7) yes
O2 16_556 Sc1 . O1 . 179.76(7) yes
O2 18_556 Sc1 . O1 . 92.21(7) yes
O1 29_554 Sc1 . O3 . 88.16(7) yes
O3 29_554 Sc1 . O3 . 179.51(12) yes
O2 16_556 Sc1 . O3 . 87.76(8) yes
O2 18_556 Sc1 . O3 . 91.88(7) yes
O1 . Sc1 . O3 . 92.20(7) yes
Sc1 . O1 . C1 . 133.67(14) yes
O1 . C1 . O2 . 124.2(2) yes
O1 . C1 . C2 . 118.46(19) yes
O2 . C1 . C2 . 117.3(2) yes
Sc1 16_456 O2 . C1 . 167.44(17) yes
C1 . C2 . C4 4_556 120.4(2) yes
C1 . C2 . C3 . 120.1(2) yes
C4 4_556 C2 . C3 . 119.5(2) yes
C2 . C3 . C4 . 119.6(2) yes
C2 . C3 . H31 . 120.3 no
C4 . C3 . H31 . 120.0 no
C3 . C4 . C2 4_556 120.8(2) yes
C3 . C4 . H41 . 118.9 no
C2 4_556 C4 . H41 . 120.2 no
Sc1 . O3 . C5 . 148.58(17) yes
O3 . C5 . O3 18_556 124.3(3) yes
O3 . C5 . C6 . 117.85(14) yes
O3 18_556 C5 . C6 . 117.85(14) yes
C5 . C6 . C7 18_556 120.00(17) yes
C5 . C6 . C7 . 120.00(17) yes
C7 18_556 C6 . C7 . 120.0(3) yes
C7 10_566 C7 . C6 . 119.94(17) yes
C7 10_566 C7 . H71 . 119.1 no
C6 . C7 . H71 . 120.9 no


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
# looking for PLATON_SQD.SQF 

# SQUEEZE RESULTS (Version = 290617) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.039 0.037 0.036 2181 272 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ip-300bar
_database_code_depnum_ccdc_archive 'CCDC 2202163'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2022-08-18 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;

_audit_creation_date             2017-08-02
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'xcalibur in F:\Charlie\Structur At 11:41 on '
_chemical_name_systematic        ?
_chemical_name_common            Sc2BDC3
_chemical_formula_moiety         'C12 H6 O6 Sc1, 0.348(C5 H12)'

# Given Formula = C12 H6 O6 Sc1 
# Dc =      1.24 Fooo =   2352.00 Mu =      4.88 M =    291.13
# Found Formula = C12 H6 O6 Sc1 
# Dc =      1.24 FOOO =   2352.00 Mu =      4.88 M =    291.13

_chemical_formula_sum            'C13.7 H10.2 O6 Sc1'
_chemical_compound_source        ?
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         30000

#end of refcif 
_cell_length_a                   8.7486(4)
_cell_length_b                   20.7218(10)
_cell_length_c                   34.3093(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6219.8(5)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,y+1/2,z+1/2
-x,-y+1/2,-z+1/2
x+1/2,y,z+1/2
-x+1/2,-y,-z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y+1/4,z+1/4
x,-y+1/4,-z+1/4
-x,y+3/4,z+3/4
x,-y+3/4,-z+3/4
-x+1/2,y+1/4,z+3/4
x+1/2,-y+1/4,-z+3/4
-x+1/2,y+3/4,z+1/4
x+1/2,-y+3/4,-z+1/4
x+1/4,-y,z+1/4
-x+1/4,y,-z+1/4
x+1/4,-y+1/2,z+3/4
-x+1/4,y+1/2,-z+3/4
x+3/4,-y,z+3/4
-x+3/4,y,-z+3/4
x+3/4,-y+1/2,z+1/4
-x+3/4,y+1/2,-z+1/4
-x+1/4,-y+3/4,z+1/2
x+1/4,y+3/4,-z+1/2
-x+1/4,-y+5/4,z+1
x+1/4,y+5/4,-z+1
-x+3/4,-y+3/4,z+1
x+3/4,y+3/4,-z+1
-x+3/4,-y+5/4,z+1/2
x+3/4,y+5/4,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Sc 0.2436 0.3510 9.1890 9.0213 7.3679 0.5729 1.6409 136.1080 1.4680 51.3531
1.3329 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0028 0.0015 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0101 0.0057 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            16
_chemical_formula_weight         291.13


_cell_measurement_reflns_used    4321
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25
_cell_measurement_temperature    298
_cell_measurement_pressure       30000
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2352
_exptl_absorpt_coefficient_mu    0.447

# Sheldrick geometric approximatio 0.91 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  'Pilatus 300K'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.68890
_diffrn_radiation_type           synchrotron
_diffrn_source_type              'Diamond Light Source I19'
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10946
_reflns_number_total             1567
_diffrn_reflns_av_R_equivalents  0.063
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 1567 
# Theoretical number of reflections is about 3180 


_diffrn_reflns_theta_min         2.226
_diffrn_reflns_theta_max         25.502
_diffrn_measured_fraction_theta_max 0.983

_diffrn_reflns_theta_full        25.502
_diffrn_measured_fraction_theta_full 0.983


_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_reflns_limit_h_min              0
_reflns_limit_h_max              10
_reflns_limit_k_min              0
_reflns_limit_k_max              25
_reflns_limit_l_min              0
_reflns_limit_l_max              42

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.40
_refine_diff_density_max         0.28


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         1559
_refine_ls_number_restraints     0
_refine_ls_number_parameters     88
_oxford_refine_ls_R_factor_ref   0.0384
_refine_ls_wR_factor_ref         0.0933
_refine_ls_goodness_of_fit_ref   1.0053
_refine_ls_shift/su_max          0.0005493
_refine_ls_shift/su_mean         0.0000561


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        1559
_refine_ls_R_factor_all          0.0384
_refine_ls_wR_factor_all         0.0933

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                1350
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_gt          0.0905


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² +21.28P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Sc1 Sc 0.3750 0.3750 0.635630(11) 0.0142 1.0000 Uani S T . . . .
O1 O 0.24166(15) 0.33331(8) 0.67942(4) 0.0357 1.0000 Uani . . . . . .
C1 C 0.1027(2) 0.31978(11) 0.68234(5) 0.0312 1.0000 Uani . . . . . .
O2 O 0.00477(17) 0.33435(9) 0.65747(4) 0.0476 1.0000 Uani . . . . . .
C2 C 0.0495(2) 0.28372(12) 0.71750(6) 0.0358 1.0000 Uani . . . . . .
C3 C 0.1531(3) 0.26434(16) 0.74547(7) 0.0575 1.0000 Uani . . . . . .
C4 C 0.1032(3) 0.23054(16) 0.77777(7) 0.0582 1.0000 Uani . . . . . .
O3 O 0.24463(17) 0.45827(7) 0.63533(5) 0.0430 1.0000 Uani . . . . . .
C5 C 0.1250 0.48633(13) 0.6250 0.0303 1.0000 Uani S T . . . .
C6 C 0.1250 0.55838(14) 0.6250 0.0353 1.0000 Uani S T . . . .
C7 C 0.2608(3) 0.59151(11) 0.62544(11) 0.0630 1.0000 Uani . . . . . .
H31 H 0.2586 0.2740 0.7424 0.0684 1.0000 Uiso R . . . . .
H41 H 0.1748 0.2171 0.7969 0.0694 1.0000 Uiso R . . . . .
H71 H 0.3548 0.5686 0.6264 0.0749 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.640(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sc1 . O1 29_554 2.0890(13) yes
Sc1 . O3 29_554 2.0684(14) yes
Sc1 . O2 16_556 2.0457(14) yes
Sc1 . O2 18_556 2.0457(14) yes
Sc1 . O1 . 2.0890(13) yes
Sc1 . O3 . 2.0684(14) yes
O1 . C1 . 1.252(2) yes
C1 . O2 . 1.246(2) yes
C1 . C2 . 1.493(2) yes
C2 . C4 4_556 1.378(3) yes
C2 . C3 . 1.380(3) yes
C3 . C4 . 1.382(3) yes
C3 . H31 . 0.950 no
C4 . H41 . 0.950 no
O3 . C5 . 1.2485(19) yes
C5 . C6 . 1.493(4) yes
C6 . C7 18_556 1.372(3) yes
C6 . C7 . 1.372(3) yes
C7 . C7 10_566 1.388(5) yes
C7 . H71 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 29_554 Sc1 . O3 29_554 92.33(7) yes
O1 29_554 Sc1 . O2 16_556 92.27(7) yes
O3 29_554 Sc1 . O2 16_556 91.94(7) yes
O1 29_554 Sc1 . O2 18_556 179.70(6) yes
O3 29_554 Sc1 . O2 18_556 87.64(7) yes
O2 16_556 Sc1 . O2 18_556 87.43(10) yes
O1 29_554 Sc1 . O1 . 88.03(8) yes
O3 29_554 Sc1 . O1 . 88.08(6) yes
O2 16_556 Sc1 . O1 . 179.70(6) yes
O2 18_556 Sc1 . O1 . 92.27(7) yes
O1 29_554 Sc1 . O3 . 88.08(6) yes
O3 29_554 Sc1 . O3 . 179.42(10) yes
O2 16_556 Sc1 . O3 . 87.64(7) yes
O2 18_556 Sc1 . O3 . 91.94(7) yes
O1 . Sc1 . O3 . 92.33(7) yes
Sc1 . O1 . C1 . 133.83(12) yes
O1 . C1 . O2 . 123.97(17) yes
O1 . C1 . C2 . 118.65(17) yes
O2 . C1 . C2 . 117.39(18) yes
Sc1 16_456 O2 . C1 . 167.45(16) yes
C1 . C2 . C4 4_556 120.31(18) yes
C1 . C2 . C3 . 120.18(18) yes
C4 4_556 C2 . C3 . 119.51(19) yes
C2 . C3 . C4 . 119.8(2) yes
C2 . C3 . H31 . 120.0 no
C4 . C3 . H31 . 120.1 no
C3 . C4 . C2 4_556 120.6(2) yes
C3 . C4 . H41 . 119.7 no
C2 4_556 C4 . H41 . 119.7 no
Sc1 . O3 . C5 . 148.44(15) yes
O3 . C5 . O3 18_556 124.5(3) yes
O3 . C5 . C6 . 117.75(13) yes
O3 18_556 C5 . C6 . 117.75(13) yes
C5 . C6 . C7 18_556 120.01(14) yes
C5 . C6 . C7 . 120.01(14) yes
C7 18_556 C6 . C7 . 120.0(3) yes
C7 10_566 C7 . C6 . 119.99(14) yes
C7 10_566 C7 . H71 . 120.0 no
C6 . C7 . H71 . 120.0 no


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
# looking for PLATON_SQD.SQF 

# SQUEEZE RESULTS (Version = 290617) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.038 0.037 0.035 2190 234 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ip-800bar
_database_code_depnum_ccdc_archive 'CCDC 2202167'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2022-08-18 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;
_audit_creation_date             2017-08-02
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'xcalibur in C:\frames\Diamond\M At 17: 4 on '
_chemical_name_systematic        ?
_chemical_name_common            Sc2BDC3
_chemical_formula_moiety         'C12 H6 O6 Sc1, 0.397(C5 H12)'

# Given Formula = C12 H6 O6 Sc1 
# Dc =      1.25 Fooo =   2352.00 Mu =      4.89 M =    291.13
# Found Formula = C12 H6 O6 Sc1 
# Dc =      1.25 FOOO =   2352.00 Mu =      4.89 M =    291.13

_chemical_formula_sum            'C14 H10.8 O6 Sc1'
_chemical_compound_source        ?
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         80000

#end of refcif 
_cell_length_a                   8.7564(5)
_cell_length_b                   20.7042(13)
_cell_length_c                   34.2663(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6212.3(6)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,y+1/2,z+1/2
-x,-y+1/2,-z+1/2
x+1/2,y,z+1/2
-x+1/2,-y,-z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y+1/4,z+1/4
x,-y+1/4,-z+1/4
-x,y+3/4,z+3/4
x,-y+3/4,-z+3/4
-x+1/2,y+1/4,z+3/4
x+1/2,-y+1/4,-z+3/4
-x+1/2,y+3/4,z+1/4
x+1/2,-y+3/4,-z+1/4
x+1/4,-y,z+1/4
-x+1/4,y,-z+1/4
x+1/4,-y+1/2,z+3/4
-x+1/4,y+1/2,-z+3/4
x+3/4,-y,z+3/4
-x+3/4,y,-z+3/4
x+3/4,-y+1/2,z+1/4
-x+3/4,y+1/2,-z+1/4
-x+1/4,-y+3/4,z+1/2
x+1/4,y+3/4,-z+1/2
-x+1/4,-y+5/4,z+1
x+1/4,y+5/4,-z+1
-x+3/4,-y+3/4,z+1
x+3/4,y+3/4,-z+1
-x+3/4,-y+5/4,z+1/2
x+3/4,y+5/4,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Sc 0.2436 0.3510 9.1890 9.0213 7.3679 0.5729 1.6409 136.1080 1.4680 51.3531
1.3329 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0028 0.0015 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0101 0.0057 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            16
_chemical_formula_weight         291.13


_cell_measurement_reflns_used    3479
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25
_cell_measurement_temperature    298
_cell_measurement_pressure       80000
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2352
_exptl_absorpt_coefficient_mu    0.449

# Sheldrick geometric approximatio 0.91 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  'Pilatus 300K'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.68890
_diffrn_radiation_type           synchrotron
_diffrn_source_type              'Diamond Light Source I19'
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10882
_reflns_number_total             1564
_diffrn_reflns_av_R_equivalents  0.076
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 1564 
# Theoretical number of reflections is about 3177 


_diffrn_reflns_theta_min         2.228
_diffrn_reflns_theta_max         25.506
_diffrn_measured_fraction_theta_max 0.983

_diffrn_reflns_theta_full        25.506
_diffrn_measured_fraction_theta_full 0.983


_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_reflns_limit_h_min              0
_reflns_limit_h_max              10
_reflns_limit_k_min              0
_reflns_limit_k_max              25
_reflns_limit_l_min              0
_reflns_limit_l_max              42

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.36
_refine_diff_density_max         0.32


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         1556
_refine_ls_number_restraints     0
_refine_ls_number_parameters     88
_oxford_refine_ls_R_factor_ref   0.0454
_refine_ls_wR_factor_ref         0.1035
_refine_ls_goodness_of_fit_ref   0.9956
_refine_ls_shift/su_max          0.0051303
_refine_ls_shift/su_mean         0.0001059


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        1556
_refine_ls_R_factor_all          0.0454
_refine_ls_wR_factor_all         0.1035

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                1327
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_gt          0.0983


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² +22.13P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Sc1 Sc 0.3750 0.3750 0.635596(13) 0.0159 1.0000 Uani S T . . . .
O1 O 0.24139(17) 0.33334(9) 0.67942(5) 0.0396 1.0000 Uani . . . . . .
C1 C 0.1025(3) 0.31982(13) 0.68227(6) 0.0350 1.0000 Uani . . . . . .
O2 O 0.00496(19) 0.33451(10) 0.65749(5) 0.0519 1.0000 Uani . . . . . .
C2 C 0.0494(3) 0.28366(14) 0.71744(7) 0.0409 1.0000 Uani . . . . . .
C3 C 0.1531(3) 0.26370(19) 0.74529(8) 0.0655 1.0000 Uani . . . . . .
C4 C 0.1029(3) 0.23034(18) 0.77771(8) 0.0640 1.0000 Uani . . . . . .
O3 O 0.24454(19) 0.45819(8) 0.63531(6) 0.0477 1.0000 Uani . . . . . .
C5 C 0.1250 0.48629(15) 0.6250 0.0350 1.0000 Uani S T . . . .
C6 C 0.1250 0.55835(16) 0.6250 0.0413 1.0000 Uani S T . . . .
C7 C 0.2595(3) 0.59144(14) 0.62575(15) 0.0837 1.0000 Uani . . . . . .
H31 H 0.2587 0.2727 0.7420 0.0770 1.0000 Uiso R . . . . .
H41 H 0.1744 0.2170 0.7969 0.0776 1.0000 Uiso R . . . . .
H71 H 0.3534 0.5686 0.6272 0.1015 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.439(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sc1 . O1 29_554 2.0898(15) yes
Sc1 . O3 29_554 2.0667(16) yes
Sc1 . O2 16_556 2.0440(16) yes
Sc1 . O2 18_556 2.0440(16) yes
Sc1 . O1 . 2.0898(15) yes
Sc1 . O3 . 2.0667(16) yes
O1 . C1 . 1.252(3) yes
C1 . O2 . 1.242(3) yes
C1 . C2 . 1.493(3) yes
C2 . C4 4_556 1.374(3) yes
C2 . C3 . 1.381(3) yes
C3 . C4 . 1.380(3) yes
C3 . H31 . 0.950 no
C4 . H41 . 0.950 no
O3 . C5 . 1.249(2) yes
C5 . C6 . 1.492(4) yes
C6 . C7 18_556 1.363(3) yes
C6 . C7 . 1.363(3) yes
C7 . C7 10_566 1.390(6) yes
C7 . H71 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 29_554 Sc1 . O3 29_554 92.17(7) yes
O1 29_554 Sc1 . O2 16_556 92.18(8) yes
O3 29_554 Sc1 . O2 16_556 91.76(8) yes
O1 29_554 Sc1 . O2 18_556 179.68(8) yes
O3 29_554 Sc1 . O2 18_556 87.86(8) yes
O2 16_556 Sc1 . O2 18_556 87.50(12) yes
O1 29_554 Sc1 . O1 . 88.13(10) yes
O3 29_554 Sc1 . O1 . 88.22(7) yes
O2 16_556 Sc1 . O1 . 179.68(8) yes
O2 18_556 Sc1 . O1 . 92.18(8) yes
O1 29_554 Sc1 . O3 . 88.22(7) yes
O3 29_554 Sc1 . O3 . 179.46(12) yes
O2 16_556 Sc1 . O3 . 87.86(8) yes
O2 18_556 Sc1 . O3 . 91.76(8) yes
O1 . Sc1 . O3 . 92.17(7) yes
Sc1 . O1 . C1 . 133.81(14) yes
O1 . C1 . O2 . 124.0(2) yes
O1 . C1 . C2 . 118.5(2) yes
O2 . C1 . C2 . 117.4(2) yes
Sc1 16_456 O2 . C1 . 167.71(18) yes
C1 . C2 . C4 4_556 120.4(2) yes
C1 . C2 . C3 . 120.2(2) yes
C4 4_556 C2 . C3 . 119.4(2) yes
C2 . C3 . C4 . 119.8(2) yes
C2 . C3 . H31 . 120.1 no
C4 . C3 . H31 . 120.2 no
C3 . C4 . C2 4_556 120.8(2) yes
C3 . C4 . H41 . 119.6 no
C2 4_556 C4 . H41 . 119.6 no
Sc1 . O3 . C5 . 148.54(17) yes
O3 . C5 . O3 18_556 124.4(3) yes
O3 . C5 . C6 . 117.78(15) yes
O3 18_556 C5 . C6 . 117.78(15) yes
C5 . C6 . C7 18_556 120.19(17) yes
C5 . C6 . C7 . 120.19(17) yes
C7 18_556 C6 . C7 . 119.6(3) yes
C7 10_566 C7 . C6 . 120.12(18) yes
C7 10_566 C7 . H71 . 119.9 no
C6 . C7 . H71 . 120.0 no


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
# looking for PLATON_SQD.SQF 

# SQUEEZE RESULTS (Version = 290617) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.039 0.036 0.036 2182 267 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ip-600bar
_database_code_depnum_ccdc_archive 'CCDC 2202166'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2022-08-18 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;
_audit_creation_date             2017-08-02
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'xcalibur in C:\frames\Diamond\M At 16: 9 on '
_chemical_name_systematic        ?
_chemical_name_common            Sc2BDC3
_chemical_formula_moiety         'C12 H6 O6 Sc1, 0.356(C5 H12)'

# Given Formula = C12 H6 O6 Sc1 
# Dc =      1.24 Fooo =   2352.00 Mu =      4.88 M =    291.13
# Found Formula = C12 H6 O6 Sc1 
# Dc =      1.24 FOOO =   2352.00 Mu =      4.88 M =    291.13

_chemical_formula_sum            'C13.8 H10.3 O6 Sc1'
_chemical_compound_source        ?
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         60000

#end of refcif 
_cell_length_a                   8.7518(5)
_cell_length_b                   20.7136(12)
_cell_length_c                   34.2831(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6214.9(6)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,y+1/2,z+1/2
-x,-y+1/2,-z+1/2
x+1/2,y,z+1/2
-x+1/2,-y,-z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y+1/4,z+1/4
x,-y+1/4,-z+1/4
-x,y+3/4,z+3/4
x,-y+3/4,-z+3/4
-x+1/2,y+1/4,z+3/4
x+1/2,-y+1/4,-z+3/4
-x+1/2,y+3/4,z+1/4
x+1/2,-y+3/4,-z+1/4
x+1/4,-y,z+1/4
-x+1/4,y,-z+1/4
x+1/4,-y+1/2,z+3/4
-x+1/4,y+1/2,-z+3/4
x+3/4,-y,z+3/4
-x+3/4,y,-z+3/4
x+3/4,-y+1/2,z+1/4
-x+3/4,y+1/2,-z+1/4
-x+1/4,-y+3/4,z+1/2
x+1/4,y+3/4,-z+1/2
-x+1/4,-y+5/4,z+1
x+1/4,y+5/4,-z+1
-x+3/4,-y+3/4,z+1
x+3/4,y+3/4,-z+1
-x+3/4,-y+5/4,z+1/2
x+3/4,y+5/4,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Sc 0.2436 0.3510 9.1890 9.0213 7.3679 0.5729 1.6409 136.1080 1.4680 51.3531
1.3329 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0028 0.0015 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0101 0.0057 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            16
_chemical_formula_weight         291.13


_cell_measurement_reflns_used    3677
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25
_cell_measurement_temperature    298
_cell_measurement_pressure       60000
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2352
_exptl_absorpt_coefficient_mu    0.448

# Sheldrick geometric approximatio 0.91 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  'Pilatus 300K'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.68890
_diffrn_radiation_type           synchrotron
_diffrn_source_type              'Diamond Light Source I19'
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10888
_reflns_number_total             1569
_diffrn_reflns_av_R_equivalents  0.075
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 1569 
# Theoretical number of reflections is about 3178 


_diffrn_reflns_theta_min         2.227
_diffrn_reflns_theta_max         25.505
_diffrn_measured_fraction_theta_max 0.985

_diffrn_reflns_theta_full        25.505
_diffrn_measured_fraction_theta_full 0.985


_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_reflns_limit_h_min              0
_reflns_limit_h_max              10
_reflns_limit_k_min              0
_reflns_limit_k_max              25
_reflns_limit_l_min              0
_reflns_limit_l_max              42

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.32
_refine_diff_density_max         0.33


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         1561
_refine_ls_number_restraints     0
_refine_ls_number_parameters     88
_oxford_refine_ls_R_factor_ref   0.0430
_refine_ls_wR_factor_ref         0.0982
_refine_ls_goodness_of_fit_ref   0.9972
_refine_ls_shift/su_max          0.0023384
_refine_ls_shift/su_mean         0.0000525


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        1561
_refine_ls_R_factor_all          0.0430
_refine_ls_wR_factor_all         0.0982

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                1335
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_gt          0.0949


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² +22.52P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Sc1 Sc 0.3750 0.3750 0.635601(12) 0.0151 1.0000 Uani S T . . . .
O1 O 0.24178(17) 0.33329(8) 0.67942(4) 0.0383 1.0000 Uani . . . . . .
C1 C 0.1026(2) 0.31971(12) 0.68224(6) 0.0336 1.0000 Uani . . . . . .
O2 O 0.00478(18) 0.33440(10) 0.65745(5) 0.0497 1.0000 Uani . . . . . .
C2 C 0.0494(3) 0.28365(13) 0.71743(6) 0.0391 1.0000 Uani . . . . . .
C3 C 0.1530(3) 0.26384(17) 0.74529(8) 0.0622 1.0000 Uani . . . . . .
C4 C 0.1028(3) 0.23030(17) 0.77771(8) 0.0624 1.0000 Uani . . . . . .
O3 O 0.24464(19) 0.45812(7) 0.63538(6) 0.0466 1.0000 Uani . . . . . .
C5 C 0.1250 0.48634(14) 0.6250 0.0323 1.0000 Uani S T . . . .
C6 C 0.1250 0.55837(15) 0.6250 0.0388 1.0000 Uani S T . . . .
C7 C 0.2602(3) 0.59138(12) 0.62546(13) 0.0731 1.0000 Uani . . . . . .
H31 H 0.2584 0.2740 0.7424 0.0656 1.0000 Uiso R . . . . .
H41 H 0.1749 0.2164 0.7966 0.0654 1.0000 Uiso R . . . . .
H71 H 0.3546 0.5687 0.6265 0.0708 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.420(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sc1 . O1 29_554 2.0886(14) yes
Sc1 . O3 29_554 2.0654(15) yes
Sc1 . O2 16_556 2.0435(15) yes
Sc1 . O2 18_556 2.0435(15) yes
Sc1 . O1 . 2.0886(14) yes
Sc1 . O3 . 2.0654(15) yes
O1 . C1 . 1.254(3) yes
C1 . O2 . 1.244(3) yes
C1 . C2 . 1.493(3) yes
C2 . C4 4_556 1.373(3) yes
C2 . C3 . 1.379(3) yes
C3 . C4 . 1.383(3) yes
C3 . H31 . 0.951 no
C4 . H41 . 0.950 no
O3 . C5 . 1.251(2) yes
C5 . C6 . 1.492(4) yes
C6 . C7 18_556 1.367(3) yes
C6 . C7 . 1.367(3) yes
C7 . C7 10_566 1.393(5) yes
C7 . H71 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 29_554 Sc1 . O3 29_554 92.24(7) yes
O1 29_554 Sc1 . O2 16_556 92.24(7) yes
O3 29_554 Sc1 . O2 16_556 91.91(7) yes
O1 29_554 Sc1 . O2 18_556 179.74(7) yes
O3 29_554 Sc1 . O2 18_556 87.79(8) yes
O2 16_556 Sc1 . O2 18_556 87.51(11) yes
O1 29_554 Sc1 . O1 . 88.02(9) yes
O3 29_554 Sc1 . O1 . 88.06(7) yes
O2 16_556 Sc1 . O1 . 179.74(7) yes
O2 18_556 Sc1 . O1 . 92.24(7) yes
O1 29_554 Sc1 . O3 . 88.06(7) yes
O3 29_554 Sc1 . O3 . 179.59(12) yes
O2 16_556 Sc1 . O3 . 87.79(8) yes
O2 18_556 Sc1 . O3 . 91.91(7) yes
O1 . Sc1 . O3 . 92.24(7) yes
Sc1 . O1 . C1 . 133.67(14) yes
O1 . C1 . O2 . 124.14(19) yes
O1 . C1 . C2 . 118.51(19) yes
O2 . C1 . C2 . 117.35(19) yes
Sc1 16_456 O2 . C1 . 167.55(17) yes
C1 . C2 . C4 4_556 120.4(2) yes
C1 . C2 . C3 . 120.2(2) yes
C4 4_556 C2 . C3 . 119.4(2) yes
C2 . C3 . C4 . 119.8(2) yes
C2 . C3 . H31 . 120.0 no
C4 . C3 . H31 . 120.2 no
C3 . C4 . C2 4_556 120.8(2) yes
C3 . C4 . H41 . 119.4 no
C2 4_556 C4 . H41 . 119.8 no
Sc1 . O3 . C5 . 148.54(16) yes
O3 . C5 . O3 18_556 124.3(3) yes
O3 . C5 . C6 . 117.86(14) yes
O3 18_556 C5 . C6 . 117.86(14) yes
C5 . C6 . C7 18_556 120.02(16) yes
C5 . C6 . C7 . 120.02(16) yes
C7 18_556 C6 . C7 . 120.0(3) yes
C7 10_566 C7 . C6 . 119.99(16) yes
C7 10_566 C7 . H71 . 119.6 no
C6 . C7 . H71 . 120.4 no


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
# looking for PLATON_SQD.SQF 

# SQUEEZE RESULTS (Version = 290617) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.038 0.037 0.035 2188 239 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ip-1200bar
_database_code_depnum_ccdc_archive 'CCDC 2202169'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2022-08-18 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;
_audit_creation_date             2017-08-02
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'xcalibur in F:\Charlie\Structur At 11:49 on '
_chemical_name_systematic        ?
_chemical_name_common            Sc2BDC3
_chemical_formula_moiety         'C12 H6 O6 Sc1, 0.365(C5 H12)'

# Given Formula = C12 H6 O6 Sc1 
# Dc =      1.25 Fooo =   2352.00 Mu =      4.89 M =    291.13
# Found Formula = C12 H6 O6 Sc1 
# Dc =      1.25 FOOO =   2352.00 Mu =      4.89 M =    291.13

_chemical_formula_sum            'C13.8 H10.4 O6 Sc1'
_chemical_compound_source        ?
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         120000

#end of refcif 
_cell_length_a                   8.7648(6)
_cell_length_b                   20.7017(14)
_cell_length_c                   34.221(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6209.3(7)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,y+1/2,z+1/2
-x,-y+1/2,-z+1/2
x+1/2,y,z+1/2
-x+1/2,-y,-z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y+1/4,z+1/4
x,-y+1/4,-z+1/4
-x,y+3/4,z+3/4
x,-y+3/4,-z+3/4
-x+1/2,y+1/4,z+3/4
x+1/2,-y+1/4,-z+3/4
-x+1/2,y+3/4,z+1/4
x+1/2,-y+3/4,-z+1/4
x+1/4,-y,z+1/4
-x+1/4,y,-z+1/4
x+1/4,-y+1/2,z+3/4
-x+1/4,y+1/2,-z+3/4
x+3/4,-y,z+3/4
-x+3/4,y,-z+3/4
x+3/4,-y+1/2,z+1/4
-x+3/4,y+1/2,-z+1/4
-x+1/4,-y+3/4,z+1/2
x+1/4,y+3/4,-z+1/2
-x+1/4,-y+5/4,z+1
x+1/4,y+5/4,-z+1
-x+3/4,-y+3/4,z+1
x+3/4,y+3/4,-z+1
-x+3/4,-y+5/4,z+1/2
x+3/4,y+5/4,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Sc 0.2436 0.3510 9.1890 9.0213 7.3679 0.5729 1.6409 136.1080 1.4680 51.3531
1.3329 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0028 0.0015 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0101 0.0057 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            16
_chemical_formula_weight         291.13


_cell_measurement_reflns_used    2910
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25
_cell_measurement_temperature    298
_cell_measurment_pressure        120000
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2352
_exptl_absorpt_coefficient_mu    0.448

# Sheldrick geometric approximatio 0.91 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  'Pilatus 300K'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.68890
_diffrn_radiation_type           synchrotron
_diffrn_source_type              'Diamond Light Source I19'
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10718
_reflns_number_total             1565
_diffrn_reflns_av_R_equivalents  0.083
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 1565 
# Theoretical number of reflections is about 3178 


_diffrn_reflns_theta_min         2.229
_diffrn_reflns_theta_max         25.512
_diffrn_measured_fraction_theta_max 0.983

_diffrn_reflns_theta_full        25.002
_diffrn_measured_fraction_theta_full 0.983


_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_reflns_limit_h_min              0
_reflns_limit_h_max              10
_reflns_limit_k_min              0
_reflns_limit_k_max              25
_reflns_limit_l_min              0
_reflns_limit_l_max              42

_oxford_diffrn_Wilson_B_factor   1.70
_oxford_diffrn_Wilson_scale      0.57

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.49
_refine_diff_density_max         0.45


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         1557
_refine_ls_number_restraints     61
_refine_ls_number_parameters     97
_oxford_refine_ls_R_factor_ref   0.0547
_refine_ls_wR_factor_ref         0.1354
_refine_ls_goodness_of_fit_ref   1.0137
_refine_ls_shift/su_max          0.0093777
_refine_ls_shift/su_mean         0.0003935


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        1557
_refine_ls_R_factor_all          0.0547
_refine_ls_wR_factor_all         0.1354

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                1255
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_gt          0.1276


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.08P)² +23.67P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Sc1 Sc 0.3750 0.3750 0.635597(18) 0.0178 1.0000 Uani S T . . . .
O1 O 0.2417(2) 0.33312(11) 0.67947(6) 0.0422 1.0000 Uani . . . . . .
C1 C 0.1027(3) 0.31983(15) 0.68237(9) 0.0369 1.0000 Uani . . . . . .
O2 O 0.0048(2) 0.33472(12) 0.65746(7) 0.0522 1.0000 Uani . . . . . .
C2 C 0.0494(3) 0.28397(17) 0.71755(9) 0.0439 1.0000 Uani . . . . . .
C3 C 0.1528(4) 0.2634(2) 0.74522(11) 0.0682 1.0000 Uani . . . . . .
C4 C 0.1029(4) 0.2295(2) 0.77756(11) 0.0681 1.0000 Uani . . . . . .
O3 O 0.2444(2) 0.45825(9) 0.63572(8) 0.0512 1.0000 Uani . . . . . .
C5 C 0.1250 0.48575(18) 0.6250 0.0380 1.0000 Uani DS T . . . .
C6 C 0.1250 0.55853(18) 0.6250 0.0478 1.0000 Uani DS TU . . . .
C70 C 0.2551(8) 0.5914(4) 0.63379(16) 0.0809 0.5000 Uani D U . . . .
C71 C 0.2564(8) 0.5914(4) 0.61708(16) 0.0811 0.5000 Uani D U . . . .
H31 H 0.2596 0.2721 0.7418 0.0813 1.0000 Uiso R . . . . .
H41 H 0.1750 0.2162 0.7971 0.0822 1.0000 Uiso R . . . . .
H701 H 0.3457 0.5681 0.6404 0.0559 0.5000 Uiso R . . . . .
H711 H 0.3483 0.5683 0.6114 0.0574 0.5000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.423(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sc1 . O1 29_554 2.0907(19) yes
Sc1 . O3 29_554 2.0689(19) yes
Sc1 . O2 16_556 2.040(2) yes
Sc1 . O2 18_556 2.040(2) yes
Sc1 . O1 . 2.0907(19) yes
Sc1 . O3 . 2.0689(19) yes
O1 . C1 . 1.253(3) yes
C1 . O2 . 1.248(3) yes
C1 . C2 . 1.490(4) yes
C2 . C4 4_556 1.374(4) yes
C2 . C3 . 1.378(4) yes
C3 . C4 . 1.382(4) yes
C3 . H31 . 0.960 no
C4 . H41 . 0.960 no
O3 . C5 . 1.247(3) yes
C5 . C6 . 1.507(5) yes
C6 . C71 18_556 1.365(6) yes
C6 . C70 18_556 1.361(6) yes
C6 . C70 . 1.361(6) yes
C6 . C71 . 1.365(6) yes
C70 . C71 10_566 1.391(5) yes
C70 . H701 . 0.956 no
C71 . H711 . 0.957 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 29_554 Sc1 . O3 29_554 92.00(9) yes
O1 29_554 Sc1 . O2 16_556 92.16(9) yes
O3 29_554 Sc1 . O2 16_556 91.92(9) yes
O1 29_554 Sc1 . O2 18_556 179.58(10) yes
O3 29_554 Sc1 . O2 18_556 88.24(10) yes
O2 16_556 Sc1 . O2 18_556 87.48(14) yes
O1 29_554 Sc1 . O1 . 88.20(12) yes
O3 29_554 Sc1 . O1 . 87.84(9) yes
O2 16_556 Sc1 . O1 . 179.58(10) yes
O2 18_556 Sc1 . O1 . 92.16(9) yes
O1 29_554 Sc1 . O3 . 87.84(9) yes
O3 29_554 Sc1 . O3 . 179.77(16) yes
O2 16_556 Sc1 . O3 . 88.24(10) yes
O2 18_556 Sc1 . O3 . 91.92(9) yes
O1 . Sc1 . O3 . 92.00(9) yes
Sc1 . O1 . C1 . 133.74(19) yes
O1 . C1 . O2 . 124.1(3) yes
O1 . C1 . C2 . 118.6(3) yes
O2 . C1 . C2 . 117.3(3) yes
Sc1 16_456 O2 . C1 . 167.9(2) yes
C1 . C2 . C4 4_556 120.3(3) yes
C1 . C2 . C3 . 120.2(3) yes
C4 4_556 C2 . C3 . 119.5(3) yes
C2 . C3 . C4 . 119.9(3) yes
C2 . C3 . H31 . 119.9 no
C4 . C3 . H31 . 120.2 no
C3 . C4 . C2 4_556 120.6(3) yes
C3 . C4 . H41 . 119.6 no
C2 4_556 C4 . H41 . 119.8 no
Sc1 . O3 . C5 . 147.6(2) yes
O3 . C5 . O3 18_556 125.7(3) yes
O3 . C5 . C6 . 117.17(17) yes
O3 18_556 C5 . C6 . 117.17(17) yes
C5 . C6 . C71 18_556 119.9(4) yes
C5 . C6 . C70 18_556 120.0(4) yes
C71 18_556 C6 . C70 18_556 24.2(3) yes
C5 . C6 . C70 . 120.0(4) yes
C71 18_556 C6 . C70 . 114.4(4) yes
C70 18_556 C6 . C70 . 120.1(9) yes
C5 . C6 . C71 . 119.9(4) yes
C71 18_556 C6 . C71 . 120.1(9) yes
C70 18_556 C6 . C71 . 114.4(4) yes
C70 . C6 . C71 . 24.2(3) yes
C71 10_566 C70 . C6 . 120.1(8) yes
C71 10_566 C70 . H701 . 120.2 no
C6 . C70 . H701 . 119.7 no
C70 10_566 C71 . C6 . 119.8(8) yes
C70 10_566 C71 . H711 . 120.2 no
C6 . C71 . H711 . 120.0 no


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
# looking for PLATON_SQD.SQF 

# SQUEEZE RESULTS (Version = 290617) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.042 0.041 0.037 1989 245 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ip-1000bar
_database_code_depnum_ccdc_archive 'CCDC 2202168'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2022-08-18 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;
_audit_creation_date             2017-08-02
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'xcalibur in C:\frames\Diamond\M At 17:25 on '
_chemical_name_systematic        ?
_chemical_name_common            Sc2BDC3
_chemical_formula_moiety         'C12 H6 O6 Sc1, 0.372(C5 H12)'

# Given Formula = C12 H6 O6 Sc1 
# Dc =      1.25 Fooo =   2352.00 Mu =      4.89 M =    291.13
# Found Formula = C12 H6 O6 Sc1 
# Dc =      1.25 FOOO =   2352.00 Mu =      4.89 M =    291.13

_chemical_formula_sum            'C13.9 H10.5 O6 Sc1'
_chemical_compound_source        ?
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         100000

#end of refcif 
_cell_length_a                   8.7606(5)
_cell_length_b                   20.7017(13)
_cell_length_c                   34.245(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6210.7(6)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,y+1/2,z+1/2
-x,-y+1/2,-z+1/2
x+1/2,y,z+1/2
-x+1/2,-y,-z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y+1/4,z+1/4
x,-y+1/4,-z+1/4
-x,y+3/4,z+3/4
x,-y+3/4,-z+3/4
-x+1/2,y+1/4,z+3/4
x+1/2,-y+1/4,-z+3/4
-x+1/2,y+3/4,z+1/4
x+1/2,-y+3/4,-z+1/4
x+1/4,-y,z+1/4
-x+1/4,y,-z+1/4
x+1/4,-y+1/2,z+3/4
-x+1/4,y+1/2,-z+3/4
x+3/4,-y,z+3/4
-x+3/4,y,-z+3/4
x+3/4,-y+1/2,z+1/4
-x+3/4,y+1/2,-z+1/4
-x+1/4,-y+3/4,z+1/2
x+1/4,y+3/4,-z+1/2
-x+1/4,-y+5/4,z+1
x+1/4,y+5/4,-z+1
-x+3/4,-y+3/4,z+1
x+3/4,y+3/4,-z+1
-x+3/4,-y+5/4,z+1/2
x+3/4,y+5/4,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Sc 0.2436 0.3510 9.1890 9.0213 7.3679 0.5729 1.6409 136.1080 1.4680 51.3531
1.3329 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0028 0.0015 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0101 0.0057 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            16
_chemical_formula_weight         291.13


_cell_measurement_reflns_used    3185
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25
_cell_measurement_temperature    298
_cell_measurement_pressure       100000
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2352
_exptl_absorpt_coefficient_mu    0.448

# Sheldrick geometric approximatio 0.91 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  'Pilatus 300K'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.68890
_diffrn_radiation_type           synchrotron
_diffrn_source_type              'Diamond Light Source I19'
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10779
_reflns_number_total             1559
_diffrn_reflns_av_R_equivalents  0.084
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 1559 
# Theoretical number of reflections is about 3178 


_diffrn_reflns_theta_min         2.229
_diffrn_reflns_theta_max         25.510
_diffrn_measured_fraction_theta_max 0.980

_diffrn_reflns_theta_full        25.510
_diffrn_measured_fraction_theta_full 0.980


_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_reflns_limit_h_min              0
_reflns_limit_h_max              10
_reflns_limit_k_min              0
_reflns_limit_k_max              25
_reflns_limit_l_min              0
_reflns_limit_l_max              42

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.41
_refine_diff_density_max         0.44


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         1552
_refine_ls_number_restraints     0
_refine_ls_number_parameters     88
_oxford_refine_ls_R_factor_ref   0.0508
_refine_ls_wR_factor_ref         0.1149
_refine_ls_goodness_of_fit_ref   1.0010
_refine_ls_shift/su_max          0.0018762
_refine_ls_shift/su_mean         0.0000943


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        1552
_refine_ls_R_factor_all          0.0508
_refine_ls_wR_factor_all         0.1149

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                1274
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_gt          0.1085


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² +27.41P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Sc1 Sc 0.3750 0.3750 0.635593(16) 0.0164 1.0000 Uani S T . . . .
O1 O 0.2416(2) 0.33322(10) 0.67947(6) 0.0405 1.0000 Uani . . . . . .
C1 C 0.1027(3) 0.31989(14) 0.68237(8) 0.0348 1.0000 Uani . . . . . .
O2 O 0.0048(2) 0.33467(12) 0.65751(6) 0.0514 1.0000 Uani . . . . . .
C2 C 0.0495(3) 0.28385(15) 0.71747(8) 0.0419 1.0000 Uani . . . . . .
C3 C 0.1531(4) 0.2637(2) 0.74526(10) 0.0669 1.0000 Uani . . . . . .
C4 C 0.1031(3) 0.2299(2) 0.77756(10) 0.0668 1.0000 Uani . . . . . .
O3 O 0.2445(2) 0.45818(9) 0.63544(7) 0.0485 1.0000 Uani . . . . . .
C5 C 0.1250 0.48601(16) 0.6250 0.0355 1.0000 Uani S T . . . .
C6 C 0.1250 0.55856(18) 0.6250 0.0432 1.0000 Uani S T . . . .
C7 C 0.2585(4) 0.59114(15) 0.6257(2) 0.0994 1.0000 Uani . . . . . .
H31 H 0.2586 0.2729 0.7421 0.0798 1.0000 Uiso R . . . . .
H41 H 0.1749 0.2157 0.7965 0.0796 1.0000 Uiso R . . . . .
H71 H 0.3524 0.5683 0.6271 0.1168 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.490(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sc1 . O1 29_554 2.0906(18) yes
Sc1 . O3 29_554 2.0671(17) yes
Sc1 . O2 16_556 2.0417(19) yes
Sc1 . O2 18_556 2.0417(19) yes
Sc1 . O1 . 2.0906(18) yes
Sc1 . O3 . 2.0671(17) yes
O1 . C1 . 1.252(3) yes
C1 . O2 . 1.247(3) yes
C1 . C2 . 1.489(3) yes
C2 . C4 4_556 1.378(4) yes
C2 . C3 . 1.379(4) yes
C3 . C4 . 1.380(4) yes
C3 . H31 . 0.950 no
C4 . H41 . 0.950 no
O3 . C5 . 1.247(2) yes
C5 . C6 . 1.502(5) yes
C6 . C7 18_556 1.350(4) yes
C6 . C7 . 1.350(4) yes
C7 . C7 10_566 1.403(6) yes
C7 . H71 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 29_554 Sc1 . O3 29_554 92.14(9) yes
O1 29_554 Sc1 . O2 16_556 92.25(9) yes
O3 29_554 Sc1 . O2 16_556 91.76(9) yes
O1 29_554 Sc1 . O2 18_556 179.61(9) yes
O3 29_554 Sc1 . O2 18_556 88.03(9) yes
O2 16_556 Sc1 . O2 18_556 87.40(13) yes
O1 29_554 Sc1 . O1 . 88.11(11) yes
O3 29_554 Sc1 . O1 . 88.07(8) yes
O2 16_556 Sc1 . O1 . 179.61(9) yes
O2 18_556 Sc1 . O1 . 92.25(9) yes
O1 29_554 Sc1 . O3 . 88.07(8) yes
O3 29_554 Sc1 . O3 . 179.71(14) yes
O2 16_556 Sc1 . O3 . 88.03(9) yes
O2 18_556 Sc1 . O3 . 91.76(9) yes
O1 . Sc1 . O3 . 92.14(9) yes
Sc1 . O1 . C1 . 133.76(17) yes
O1 . C1 . O2 . 124.1(2) yes
O1 . C1 . C2 . 118.6(2) yes
O2 . C1 . C2 . 117.3(2) yes
Sc1 16_456 O2 . C1 . 167.7(2) yes
C1 . C2 . C4 4_556 120.4(2) yes
C1 . C2 . C3 . 120.2(2) yes
C4 4_556 C2 . C3 . 119.4(3) yes
C2 . C3 . C4 . 119.9(3) yes
C2 . C3 . H31 . 120.1 no
C4 . C3 . H31 . 120.1 no
C3 . C4 . C2 4_556 120.8(3) yes
C3 . C4 . H41 . 119.6 no
C2 4_556 C4 . H41 . 119.7 no
Sc1 . O3 . C5 . 148.19(19) yes
O3 . C5 . O3 18_556 125.0(3) yes
O3 . C5 . C6 . 117.51(16) yes
O3 18_556 C5 . C6 . 117.51(16) yes
C5 . C6 . C7 18_556 120.0(2) yes
C5 . C6 . C7 . 120.0(2) yes
C7 18_556 C6 . C7 . 120.1(4) yes
C7 10_566 C7 . C6 . 119.9(2) yes
C7 10_566 C7 . H71 . 119.9 no
C6 . C7 . H71 . 120.2 no


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
# looking for PLATON_SQD.SQF 

# SQUEEZE RESULTS (Version = 290617) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.041 0.038 0.036 2182 250 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ip-400bar
_database_code_depnum_ccdc_archive 'CCDC 2202170'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2022-08-18 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;

_audit_creation_date             2017-08-02
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'xcalibur in F:\Charlie\Structur At 11:45 on '
_chemical_name_systematic        ?
_chemical_name_common            Sc2BDC3
_chemical_formula_moiety         'C12 H6 O6 Sc1, 0.293(C5 H12)'

# Given Formula = C12 H6 O6 Sc1 
# Dc =      1.24 Fooo =   2352.00 Mu =      4.88 M =    291.13
# Found Formula = C12 H6 O6 Sc1 
# Dc =      1.24 FOOO =   2352.00 Mu =      4.88 M =    291.13

_chemical_formula_sum            'C13.5 H9.5 O6 Sc1'
_chemical_compound_source        ?
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         40000

#end of refcif 
_cell_length_a                   8.7488(4)
_cell_length_b                   20.7196(11)
_cell_length_c                   34.2997(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6217.6(5)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,y+1/2,z+1/2
-x,-y+1/2,-z+1/2
x+1/2,y,z+1/2
-x+1/2,-y,-z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y+1/4,z+1/4
x,-y+1/4,-z+1/4
-x,y+3/4,z+3/4
x,-y+3/4,-z+3/4
-x+1/2,y+1/4,z+3/4
x+1/2,-y+1/4,-z+3/4
-x+1/2,y+3/4,z+1/4
x+1/2,-y+3/4,-z+1/4
x+1/4,-y,z+1/4
-x+1/4,y,-z+1/4
x+1/4,-y+1/2,z+3/4
-x+1/4,y+1/2,-z+3/4
x+3/4,-y,z+3/4
-x+3/4,y,-z+3/4
x+3/4,-y+1/2,z+1/4
-x+3/4,y+1/2,-z+1/4
-x+1/4,-y+3/4,z+1/2
x+1/4,y+3/4,-z+1/2
-x+1/4,-y+5/4,z+1
x+1/4,y+5/4,-z+1
-x+3/4,-y+3/4,z+1
x+3/4,y+3/4,-z+1
-x+3/4,-y+5/4,z+1/2
x+3/4,y+5/4,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Sc 0.2436 0.3510 9.1890 9.0213 7.3679 0.5729 1.6409 136.1080 1.4680 51.3531
1.3329 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0028 0.0015 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0101 0.0057 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            16
_chemical_formula_weight         291.13


_cell_measurement_reflns_used    3872
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25
_cell_measurement_temperature    298
_cell_measurement_pressure       40000
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2352
_exptl_absorpt_coefficient_mu    0.447

# Sheldrick geometric approximatio 0.91 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  'Pilatus 300K'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.68890
_diffrn_radiation_type           synchrotron
_diffrn_source_type              'Diamond Light Source I19'
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10868
_reflns_number_total             1570
_diffrn_reflns_av_R_equivalents  0.074
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 1570 
# Theoretical number of reflections is about 3181 


_diffrn_reflns_theta_min         2.226
_diffrn_reflns_theta_max         25.508
_diffrn_measured_fraction_theta_max 0.984

_diffrn_reflns_theta_full        25.508
_diffrn_measured_fraction_theta_full 0.984


_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_reflns_limit_h_min              0
_reflns_limit_h_max              10
_reflns_limit_k_min              0
_reflns_limit_k_max              25
_reflns_limit_l_min              0
_reflns_limit_l_max              42

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.37
_refine_diff_density_max         0.32


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         1561
_refine_ls_number_restraints     0
_refine_ls_number_parameters     88
_oxford_refine_ls_R_factor_ref   0.0424
_refine_ls_wR_factor_ref         0.0964
_refine_ls_goodness_of_fit_ref   0.9940
_refine_ls_shift/su_max          0.0016501
_refine_ls_shift/su_mean         0.0000515


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        1561
_refine_ls_R_factor_all          0.0424
_refine_ls_wR_factor_all         0.0964

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                1327
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_gt          0.0932


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² +19.09P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Sc1 Sc 0.3750 0.3750 0.635629(12) 0.0145 1.0000 Uani S T . . . .
O1 O 0.24158(16) 0.33323(8) 0.67944(4) 0.0369 1.0000 Uani . . . . . .
C1 C 0.1023(2) 0.31978(11) 0.68230(6) 0.0313 1.0000 Uani . . . . . .
O2 O 0.00469(17) 0.33432(9) 0.65747(5) 0.0493 1.0000 Uani . . . . . .
C2 C 0.0494(2) 0.28363(12) 0.71746(6) 0.0366 1.0000 Uani . . . . . .
C3 C 0.1533(3) 0.26410(16) 0.74530(8) 0.0580 1.0000 Uani . . . . . .
C4 C 0.1029(3) 0.23057(16) 0.77782(8) 0.0591 1.0000 Uani . . . . . .
O3 O 0.24470(18) 0.45814(7) 0.63526(6) 0.0443 1.0000 Uani . . . . . .
C5 C 0.1250 0.48638(13) 0.6250 0.0306 1.0000 Uani S T . . . .
C6 C 0.1250 0.55805(14) 0.6250 0.0368 1.0000 Uani S T . . . .
C7 C 0.2606(3) 0.59140(12) 0.62554(12) 0.0641 1.0000 Uani . . . . . .
H31 H 0.2589 0.2734 0.7422 0.0695 1.0000 Uiso R . . . . .
H41 H 0.1744 0.2173 0.7970 0.0703 1.0000 Uiso R . . . . .
H71 H 0.3547 0.5686 0.6266 0.0768 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.508(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sc1 . O1 29_554 2.0904(14) yes
Sc1 . O3 29_554 2.0657(14) yes
Sc1 . O2 16_556 2.0454(15) yes
Sc1 . O2 18_556 2.0454(15) yes
Sc1 . O1 . 2.0904(14) yes
Sc1 . O3 . 2.0657(14) yes
O1 . C1 . 1.254(2) yes
C1 . O2 . 1.243(2) yes
C1 . C2 . 1.493(3) yes
C2 . C4 4_556 1.374(3) yes
C2 . C3 . 1.379(3) yes
C3 . C4 . 1.386(3) yes
C3 . H31 . 0.950 no
C4 . H41 . 0.950 no
O3 . C5 . 1.2502(19) yes
C5 . C6 . 1.485(4) yes
C6 . C7 18_556 1.373(3) yes
C6 . C7 . 1.373(3) yes
C7 . C7 10_566 1.393(5) yes
C7 . H71 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 29_554 Sc1 . O3 29_554 92.38(7) yes
O1 29_554 Sc1 . O2 16_556 92.24(7) yes
O3 29_554 Sc1 . O2 16_556 91.90(7) yes
O1 29_554 Sc1 . O2 18_556 179.68(7) yes
O3 29_554 Sc1 . O2 18_556 87.60(7) yes
O2 16_556 Sc1 . O2 18_556 87.43(11) yes
O1 29_554 Sc1 . O1 . 88.08(9) yes
O3 29_554 Sc1 . O1 . 88.12(6) yes
O2 16_556 Sc1 . O1 . 179.68(7) yes
O2 18_556 Sc1 . O1 . 92.24(7) yes
O1 29_554 Sc1 . O3 . 88.12(6) yes
O3 29_554 Sc1 . O3 . 179.30(11) yes
O2 16_556 Sc1 . O3 . 87.60(7) yes
O2 18_556 Sc1 . O3 . 91.90(7) yes
O1 . Sc1 . O3 . 92.38(7) yes
Sc1 . O1 . C1 . 133.70(13) yes
O1 . C1 . O2 . 124.05(18) yes
O1 . C1 . C2 . 118.41(18) yes
O2 . C1 . C2 . 117.54(18) yes
Sc1 16_456 O2 . C1 . 167.47(16) yes
C1 . C2 . C4 4_556 120.21(19) yes
C1 . C2 . C3 . 120.15(19) yes
C4 4_556 C2 . C3 . 119.64(19) yes
C2 . C3 . C4 . 119.6(2) yes
C2 . C3 . H31 . 120.2 no
C4 . C3 . H31 . 120.2 no
C3 . C4 . C2 4_556 120.7(2) yes
C3 . C4 . H41 . 119.6 no
C2 4_556 C4 . H41 . 119.7 no
Sc1 . O3 . C5 . 148.68(15) yes
O3 . C5 . O3 18_556 124.2(3) yes
O3 . C5 . C6 . 117.90(13) yes
O3 18_556 C5 . C6 . 117.90(13) yes
C5 . C6 . C7 18_556 120.22(15) yes
C5 . C6 . C7 . 120.22(15) yes
C7 18_556 C6 . C7 . 119.6(3) yes
C7 10_566 C7 . C6 . 120.19(15) yes
C7 10_566 C7 . H71 . 119.9 no
C6 . C7 . H71 . 120.0 no


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
# looking for PLATON_SQD.SQF 

# SQUEEZE RESULTS (Version = 290617) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.038 0.037 0.035 2191 197 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_np-50bar
_database_code_depnum_ccdc_archive 'CCDC 2202172'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2022-08-18 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;

_audit_creation_date             2017-07-27
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'xcalibur in F:\Charlie\Structur At 14:39 on '
_chemical_name_systematic        ?
_chemical_name_common            Sc2BDC3
_chemical_formula_moiety         'C12 H6 O6 Sc1, 0.436(C5 H12)'

# Given Formula = C12 H6 O6 Sc1 
# Dc =      1.24 Fooo =   2352.00 Mu =      4.87 M =    291.13
# Found Formula = C12 H6 O6 Sc1 
# Dc =      1.24 FOOO =   2352.00 Mu =      4.87 M =    291.13

_chemical_formula_sum            'C14.2 H11.2 O6 Sc1'
_chemical_compound_source        ?
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         5000

#end of refcif 
_cell_length_a                   8.7483(3)
_cell_length_b                   20.7380(4)
_cell_length_c                   34.3334(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6228.8(3)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,y+1/2,z+1/2
-x,-y+1/2,-z+1/2
x+1/2,y,z+1/2
-x+1/2,-y,-z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y+1/4,z+1/4
x,-y+1/4,-z+1/4
-x,y+3/4,z+3/4
x,-y+3/4,-z+3/4
-x+1/2,y+1/4,z+3/4
x+1/2,-y+1/4,-z+3/4
-x+1/2,y+3/4,z+1/4
x+1/2,-y+3/4,-z+1/4
x+1/4,-y,z+1/4
-x+1/4,y,-z+1/4
x+1/4,-y+1/2,z+3/4
-x+1/4,y+1/2,-z+3/4
x+3/4,-y,z+3/4
-x+3/4,y,-z+3/4
x+3/4,-y+1/2,z+1/4
-x+3/4,y+1/2,-z+1/4
-x+1/4,-y+3/4,z+1/2
x+1/4,y+3/4,-z+1/2
-x+1/4,-y+5/4,z+1
x+1/4,y+5/4,-z+1
-x+3/4,-y+3/4,z+1
x+3/4,y+3/4,-z+1
-x+3/4,-y+5/4,z+1/2
x+3/4,y+5/4,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Sc 0.2436 0.3510 9.1890 9.0213 7.3679 0.5729 1.6409 136.1080 1.4680 51.3531
1.3329 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0028 0.0015 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0101 0.0057 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            16
_chemical_formula_weight         291.13


_cell_measurement_reflns_used    6819
_cell_measurement_theta_min      2
_cell_measurement_theta_max      29
_cell_measurement_temperature    298
_cell_measurement_pressure       5000
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2352
_exptl_absorpt_coefficient_mu    0.448

# Sheldrick geometric approximatio 0.91 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  'Pilatus 300K'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.68890
_diffrn_radiation_type           synchrotron
_diffrn_source_type              'Diamond Light Source I19'
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14864
_reflns_number_total             2384
_diffrn_reflns_av_R_equivalents  0.055
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 2384 
# Theoretical number of reflections is about 4762 


_diffrn_reflns_theta_min         2.224
_diffrn_reflns_theta_max         29.494
_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        29.494
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       48
_reflns_limit_h_min              0
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              29
_reflns_limit_l_min              0
_reflns_limit_l_max              48

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.45
_refine_diff_density_max         0.34


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         2376
_refine_ls_number_restraints     0
_refine_ls_number_parameters     88
_oxford_refine_ls_R_factor_ref   0.0400
_refine_ls_wR_factor_ref         0.1015
_refine_ls_goodness_of_fit_ref   0.9944
_refine_ls_shift/su_max          0.0116390
_refine_ls_shift/su_mean         0.0001784


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        2376
_refine_ls_R_factor_all          0.0400
_refine_ls_wR_factor_all         0.1015

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2086
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_gt          0.0987


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² +15.01P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Sc1 Sc 0.3750 0.3750 0.635704(8) 0.0133 1.0000 Uani S T . . . .
O1 O 0.24141(12) 0.33333(6) 0.67956(3) 0.0343 1.0000 Uani . . . . . .
C1 C 0.10234(16) 0.31975(8) 0.68239(4) 0.0284 1.0000 Uani . . . . . .
O2 O 0.00474(13) 0.33417(7) 0.65741(3) 0.0453 1.0000 Uani . . . . . .
C2 C 0.04932(17) 0.28374(8) 0.71746(4) 0.0332 1.0000 Uani . . . . . .
C3 C 0.15332(19) 0.26446(12) 0.74545(5) 0.0542 1.0000 Uani . . . . . .
C4 C 0.10336(19) 0.23048(12) 0.77789(5) 0.0543 1.0000 Uani . . . . . .
O3 O 0.24467(14) 0.45831(5) 0.63534(4) 0.0411 1.0000 Uani . . . . . .
C5 C 0.1250 0.48634(9) 0.6250 0.0280 1.0000 Uani S T . . . .
C6 C 0.1250 0.55832(9) 0.6250 0.0323 1.0000 Uani S T . . . .
C7 C 0.2607(2) 0.59129(8) 0.62548(10) 0.0651 1.0000 Uani . . . . . .
H31 H 0.2587 0.2742 0.7424 0.0648 1.0000 Uiso R . . . . .
H41 H 0.1750 0.2170 0.7970 0.0646 1.0000 Uiso R . . . . .
H71 H 0.3547 0.5684 0.6264 0.0773 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.708(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sc1 . O1 29_554 2.0927(10) yes
Sc1 . O3 29_554 2.0701(11) yes
Sc1 . O2 16_556 2.0485(10) yes
Sc1 . O2 18_556 2.0485(10) yes
Sc1 . O1 . 2.0927(10) yes
Sc1 . O3 . 2.0701(11) yes
O1 . C1 . 1.2526(17) yes
C1 . O2 . 1.2466(16) yes
C1 . C2 . 1.4909(17) yes
C2 . C4 4_556 1.377(2) yes
C2 . C3 . 1.3823(19) yes
C3 . C4 . 1.389(2) yes
C3 . H31 . 0.950 no
C4 . H41 . 0.950 no
O3 . C5 . 1.2490(14) yes
C5 . C6 . 1.493(3) yes
C6 . C7 18_556 1.370(2) yes
C6 . C7 . 1.370(2) yes
C7 . C7 10_566 1.399(3) yes
C7 . H71 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 29_554 Sc1 . O3 29_554 92.37(5) yes
O1 29_554 Sc1 . O2 16_556 92.28(5) yes
O3 29_554 Sc1 . O2 16_556 92.03(5) yes
O1 29_554 Sc1 . O2 18_556 179.69(4) yes
O3 29_554 Sc1 . O2 18_556 87.47(6) yes
O2 16_556 Sc1 . O2 18_556 87.46(8) yes
O1 29_554 Sc1 . O1 . 87.98(6) yes
O3 29_554 Sc1 . O1 . 88.12(5) yes
O2 16_556 Sc1 . O1 . 179.69(4) yes
O2 18_556 Sc1 . O1 . 92.28(5) yes
O1 29_554 Sc1 . O3 . 88.12(5) yes
O3 29_554 Sc1 . O3 . 179.32(8) yes
O2 16_556 Sc1 . O3 . 87.47(6) yes
O2 18_556 Sc1 . O3 . 92.03(5) yes
O1 . Sc1 . O3 . 92.37(5) yes
Sc1 . O1 . C1 . 133.72(9) yes
O1 . C1 . O2 . 123.91(12) yes
O1 . C1 . C2 . 118.52(12) yes
O2 . C1 . C2 . 117.56(13) yes
Sc1 16_456 O2 . C1 . 167.37(12) yes
C1 . C2 . C4 4_556 120.17(12) yes
C1 . C2 . C3 . 120.10(13) yes
C4 4_556 C2 . C3 . 119.73(12) yes
C2 . C3 . C4 . 119.81(14) yes
C2 . C3 . H31 . 120.1 no
C4 . C3 . H31 . 120.1 no
C3 . C4 . C2 4_556 120.46(14) yes
C3 . C4 . H41 . 119.8 no
C2 4_556 C4 . H41 . 119.8 no
Sc1 . O3 . C5 . 148.41(11) yes
O3 . C5 . O3 18_556 124.53(17) yes
O3 . C5 . C6 . 117.74(9) yes
O3 18_556 C5 . C6 . 117.74(9) yes
C5 . C6 . C7 18_556 119.94(9) yes
C5 . C6 . C7 . 119.94(9) yes
C7 18_556 C6 . C7 . 120.12(19) yes
C7 10_566 C7 . C6 . 119.91(9) yes
C7 10_566 C7 . H71 . 120.0 no
C6 . C7 . H71 . 120.1 no


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
# looking for PLATON_SQD.SQF 

# SQUEEZE RESULTS (Version = 290617) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.038 0.037 0.035 2196 293 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_np-200bar
_database_code_depnum_ccdc_archive 'CCDC 2202174'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2022-08-18 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;


_audit_creation_date             2017-08-02
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'xcalibur in C:\frames\Diamond\S At 17:17 on '
_chemical_name_systematic        ?
_chemical_name_common            Sc2BDC3
_chemical_formula_moiety         'C12 H6 O6 Sc1, 0.414(C5 H12)'

# Given Formula = C12 H6 O6 Sc1 
# Dc =      1.24 Fooo =   2352.00 Mu =      4.87 M =    291.13
# Found Formula = C12 H6 O6 Sc1 
# Dc =      1.24 FOOO =   2352.00 Mu =      4.87 M =    291.13

_chemical_formula_sum            'C14.1 H11 O6 Sc1'
_chemical_compound_source        ?
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         20000

#end of refcif 
_cell_length_a                   8.7504(2)
_cell_length_b                   20.7378(4)
_cell_length_c                   34.3314(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6229.9(2)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,y+1/2,z+1/2
-x,-y+1/2,-z+1/2
x+1/2,y,z+1/2
-x+1/2,-y,-z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y+1/4,z+1/4
x,-y+1/4,-z+1/4
-x,y+3/4,z+3/4
x,-y+3/4,-z+3/4
-x+1/2,y+1/4,z+3/4
x+1/2,-y+1/4,-z+3/4
-x+1/2,y+3/4,z+1/4
x+1/2,-y+3/4,-z+1/4
x+1/4,-y,z+1/4
-x+1/4,y,-z+1/4
x+1/4,-y+1/2,z+3/4
-x+1/4,y+1/2,-z+3/4
x+3/4,-y,z+3/4
-x+3/4,y,-z+3/4
x+3/4,-y+1/2,z+1/4
-x+3/4,y+1/2,-z+1/4
-x+1/4,-y+3/4,z+1/2
x+1/4,y+3/4,-z+1/2
-x+1/4,-y+5/4,z+1
x+1/4,y+5/4,-z+1
-x+3/4,-y+3/4,z+1
x+3/4,y+3/4,-z+1
-x+3/4,-y+5/4,z+1/2
x+3/4,y+5/4,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Sc 0.2436 0.3510 9.1890 9.0213 7.3679 0.5729 1.6409 136.1080 1.4680 51.3531
1.3329 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0028 0.0015 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0101 0.0057 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            16
_chemical_formula_weight         291.13


_cell_measurement_reflns_used    6761
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30
_cell_measurement_temperature    298
_cell_measurment_pressure        20000
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2352
_exptl_absorpt_coefficient_mu    0.448

# Sheldrick geometric approximatio 0.91 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  'Pilatus 300K'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.68890
_diffrn_radiation_type           synchrotron
_diffrn_source_type              'Diamond Light Source I19'
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14673
_reflns_number_total             2384
_diffrn_reflns_av_R_equivalents  0.054
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 2384 
# Theoretical number of reflections is about 4762 


_diffrn_reflns_theta_min         2.224
_diffrn_reflns_theta_max         29.493
_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        29.493
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       48
_reflns_limit_h_min              0
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              29
_reflns_limit_l_min              0
_reflns_limit_l_max              48

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.45
_refine_diff_density_max         0.45


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         2376
_refine_ls_number_restraints     0
_refine_ls_number_parameters     88
_oxford_refine_ls_R_factor_ref   0.0406
_refine_ls_wR_factor_ref         0.1021
_refine_ls_goodness_of_fit_ref   0.9990
_refine_ls_shift/su_max          0.0067892
_refine_ls_shift/su_mean         0.0001339


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        2376
_refine_ls_R_factor_all          0.0406
_refine_ls_wR_factor_all         0.1021

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2111
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_gt          0.0993


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² +16.23P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Sc1 Sc 0.3750 0.3750 0.635709(8) 0.0134 1.0000 Uani S T . . . .
O1 O 0.24143(12) 0.33333(6) 0.67954(3) 0.0343 1.0000 Uani . . . . . .
C1 C 0.10219(16) 0.31983(8) 0.68235(4) 0.0285 1.0000 Uani . . . . . .
O2 O 0.00465(13) 0.33417(7) 0.65740(4) 0.0450 1.0000 Uani . . . . . .
C2 C 0.04932(17) 0.28381(9) 0.71753(4) 0.0346 1.0000 Uani . . . . . .
C3 C 0.15329(19) 0.26450(12) 0.74546(5) 0.0549 1.0000 Uani . . . . . .
C4 C 0.10362(19) 0.23038(13) 0.77786(5) 0.0547 1.0000 Uani . . . . . .
O3 O 0.24459(14) 0.45831(5) 0.63540(4) 0.0419 1.0000 Uani . . . . . .
C5 C 0.1250 0.48629(9) 0.6250 0.0277 1.0000 Uani S T . . . .
C6 C 0.1250 0.55829(9) 0.6250 0.0329 1.0000 Uani S T . . . .
C7 C 0.2598(2) 0.59120(8) 0.62558(11) 0.0778 1.0000 Uani . . . . . .
H31 H 0.2587 0.2741 0.7423 0.0641 1.0000 Uiso R . . . . .
H41 H 0.1753 0.2172 0.7970 0.0644 1.0000 Uiso R . . . . .
H71 H 0.3539 0.5685 0.6268 0.0968 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.783(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sc1 . O1 29_554 2.0922(10) yes
Sc1 . O3 29_554 2.0706(11) yes
Sc1 . O2 16_556 2.0480(10) yes
Sc1 . O2 18_556 2.0480(10) yes
Sc1 . O1 . 2.0922(10) yes
Sc1 . O3 . 2.0706(11) yes
O1 . C1 . 1.2539(17) yes
C1 . O2 . 1.2454(17) yes
C1 . C2 . 1.4935(18) yes
C2 . C4 4_556 1.379(2) yes
C2 . C3 . 1.381(2) yes
C3 . C4 . 1.388(2) yes
C3 . H31 . 0.950 no
C4 . H41 . 0.950 no
O3 . C5 . 1.2487(14) yes
C5 . C6 . 1.493(3) yes
C6 . C7 18_556 1.363(2) yes
C6 . C7 . 1.363(2) yes
C7 . C7 10_566 1.403(4) yes
C7 . H71 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 29_554 Sc1 . O3 29_554 92.32(5) yes
O1 29_554 Sc1 . O2 16_556 92.26(5) yes
O3 29_554 Sc1 . O2 16_556 92.06(5) yes
O1 29_554 Sc1 . O2 18_556 179.67(4) yes
O3 29_554 Sc1 . O2 18_556 87.51(6) yes
O2 16_556 Sc1 . O2 18_556 87.46(8) yes
O1 29_554 Sc1 . O1 . 88.02(7) yes
O3 29_554 Sc1 . O1 . 88.10(5) yes
O2 16_556 Sc1 . O1 . 179.67(4) yes
O2 18_556 Sc1 . O1 . 92.26(5) yes
O1 29_554 Sc1 . O3 . 88.10(5) yes
O3 29_554 Sc1 . O3 . 179.41(8) yes
O2 16_556 Sc1 . O3 . 87.51(6) yes
O2 18_556 Sc1 . O3 . 92.06(5) yes
O1 . Sc1 . O3 . 92.32(5) yes
Sc1 . O1 . C1 . 133.67(9) yes
O1 . C1 . O2 . 124.03(12) yes
O1 . C1 . C2 . 118.36(12) yes
O2 . C1 . C2 . 117.61(13) yes
Sc1 16_456 O2 . C1 . 167.29(12) yes
C1 . C2 . C4 4_556 120.00(13) yes
C1 . C2 . C3 . 120.16(13) yes
C4 4_556 C2 . C3 . 119.84(12) yes
C2 . C3 . C4 . 119.86(14) yes
C2 . C3 . H31 . 119.9 no
C4 . C3 . H31 . 120.2 no
C3 . C4 . C2 4_556 120.30(14) yes
C3 . C4 . H41 . 119.7 no
C2 4_556 C4 . H41 . 120.0 no
Sc1 . O3 . C5 . 148.33(11) yes
O3 . C5 . O3 18_556 124.62(18) yes
O3 . C5 . C6 . 117.69(9) yes
O3 18_556 C5 . C6 . 117.69(9) yes
C5 . C6 . C7 18_556 120.04(10) yes
C5 . C6 . C7 . 120.04(10) yes
C7 18_556 C6 . C7 . 119.9(2) yes
C7 10_566 C7 . C6 . 120.00(10) yes
C7 10_566 C7 . H71 . 119.8 no
C6 . C7 . H71 . 120.2 no


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
# looking for PLATON_SQD.SQF 

# SQUEEZE RESULTS (Version = 290617) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.038 0.037 0.035 2196 278 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ip-500bar
_database_code_depnum_ccdc_archive 'CCDC 2202171'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2022-08-18 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;

_audit_creation_date             2017-08-02
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'xcalibur in C:\frames\Diamond\M At 15:56 on '
_chemical_name_systematic        ?
_chemical_name_common            Sc2BDC3
_chemical_formula_moiety         'C12 H6 O6 Sc1, 0.359(C5 H12)'

# Given Formula = C12 H6 O6 Sc1 
# Dc =      1.24 Fooo =   2352.00 Mu =      4.88 M =    291.13
# Found Formula = C12 H6 O6 Sc1 
# Dc =      1.24 FOOO =   2352.00 Mu =      4.88 M =    291.13

_chemical_formula_sum            'C13.8 H10.3 O6 Sc1'
_chemical_compound_source        ?
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         50000

#end of refcif 
_cell_length_a                   8.7508(5)
_cell_length_b                   20.7160(11)
_cell_length_c                   34.2933(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6216.7(6)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,y+1/2,z+1/2
-x,-y+1/2,-z+1/2
x+1/2,y,z+1/2
-x+1/2,-y,-z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y+1/4,z+1/4
x,-y+1/4,-z+1/4
-x,y+3/4,z+3/4
x,-y+3/4,-z+3/4
-x+1/2,y+1/4,z+3/4
x+1/2,-y+1/4,-z+3/4
-x+1/2,y+3/4,z+1/4
x+1/2,-y+3/4,-z+1/4
x+1/4,-y,z+1/4
-x+1/4,y,-z+1/4
x+1/4,-y+1/2,z+3/4
-x+1/4,y+1/2,-z+3/4
x+3/4,-y,z+3/4
-x+3/4,y,-z+3/4
x+3/4,-y+1/2,z+1/4
-x+3/4,y+1/2,-z+1/4
-x+1/4,-y+3/4,z+1/2
x+1/4,y+3/4,-z+1/2
-x+1/4,-y+5/4,z+1
x+1/4,y+5/4,-z+1
-x+3/4,-y+3/4,z+1
x+3/4,y+3/4,-z+1
-x+3/4,-y+5/4,z+1/2
x+3/4,y+5/4,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Sc 0.2436 0.3510 9.1890 9.0213 7.3679 0.5729 1.6409 136.1080 1.4680 51.3531
1.3329 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0028 0.0015 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0101 0.0057 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            16
_chemical_formula_weight         291.13


_cell_measurement_reflns_used    3879
_cell_measurement_theta_min      2
_cell_measurement_theta_max      26
_cell_measurement_temperature    298
_cell_measurement_pressure       50000
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2352
_exptl_absorpt_coefficient_mu    0.448

# Sheldrick geometric approximatio 0.91 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  'Pilatus 300K'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.68890
_diffrn_radiation_type           synchrotron
_diffrn_source_type              'Diamond Light Source I19'
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10752
_reflns_number_total             1568
_diffrn_reflns_av_R_equivalents  0.069
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 1568 
# Theoretical number of reflections is about 3177 


_diffrn_reflns_theta_min         2.227
_diffrn_reflns_theta_max         25.498
_diffrn_measured_fraction_theta_max 0.984

_diffrn_reflns_theta_full        25.498
_diffrn_measured_fraction_theta_full 0.984


_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_reflns_limit_h_min              0
_reflns_limit_h_max              10
_reflns_limit_k_min              0
_reflns_limit_k_max              25
_reflns_limit_l_min              0
_reflns_limit_l_max              42

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.31
_refine_diff_density_max         0.37


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         1560
_refine_ls_number_restraints     0
_refine_ls_number_parameters     88
_oxford_refine_ls_R_factor_ref   0.0419
_refine_ls_wR_factor_ref         0.0965
_refine_ls_goodness_of_fit_ref   0.9884
_refine_ls_shift/su_max          0.0005467
_refine_ls_shift/su_mean         0.0000686


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        1560
_refine_ls_R_factor_all          0.0419
_refine_ls_wR_factor_all         0.0965

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                1320
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_gt          0.0932


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² +19.24P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Sc1 Sc 0.3750 0.3750 0.635598(12) 0.0147 1.0000 Uani S T . . . .
O1 O 0.24182(16) 0.33321(8) 0.67944(4) 0.0377 1.0000 Uani . . . . . .
C1 C 0.1026(2) 0.31971(11) 0.68229(6) 0.0329 1.0000 Uani . . . . . .
O2 O 0.00474(17) 0.33437(9) 0.65742(5) 0.0494 1.0000 Uani . . . . . .
C2 C 0.0493(2) 0.28369(12) 0.71742(6) 0.0382 1.0000 Uani . . . . . .
C3 C 0.1534(3) 0.26412(17) 0.74530(8) 0.0619 1.0000 Uani . . . . . .
C4 C 0.1027(3) 0.23047(17) 0.77772(8) 0.0609 1.0000 Uani . . . . . .
O3 O 0.24476(18) 0.45822(7) 0.63527(6) 0.0452 1.0000 Uani . . . . . .
C5 C 0.1250 0.48638(13) 0.6250 0.0315 1.0000 Uani S T . . . .
C6 C 0.1250 0.55839(14) 0.6250 0.0373 1.0000 Uani S T . . . .
C7 C 0.2605(3) 0.59146(12) 0.62558(12) 0.0686 1.0000 Uani . . . . . .
H31 H 0.2587 0.2732 0.7421 0.0731 1.0000 Uiso R . . . . .
H41 H 0.1742 0.2169 0.7969 0.0722 1.0000 Uiso R . . . . .
H71 H 0.3541 0.5686 0.6268 0.0813 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.436(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sc1 . O1 29_554 2.0900(14) yes
Sc1 . O3 29_554 2.0667(14) yes
Sc1 . O2 16_556 2.0429(15) yes
Sc1 . O2 18_556 2.0429(15) yes
Sc1 . O1 . 2.0900(14) yes
Sc1 . O3 . 2.0667(14) yes
O1 . C1 . 1.254(2) yes
C1 . O2 . 1.246(3) yes
C1 . C2 . 1.492(3) yes
C2 . C4 4_556 1.373(3) yes
C2 . C3 . 1.381(3) yes
C3 . C4 . 1.385(3) yes
C3 . H31 . 0.948 no
C4 . H41 . 0.950 no
O3 . C5 . 1.250(2) yes
C5 . C6 . 1.492(4) yes
C6 . C7 18_556 1.369(3) yes
C6 . C7 . 1.369(3) yes
C7 . C7 10_566 1.390(5) yes
C7 . H71 . 0.947 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 29_554 Sc1 . O3 29_554 92.41(7) yes
O1 29_554 Sc1 . O2 16_556 92.23(7) yes
O3 29_554 Sc1 . O2 16_556 91.90(7) yes
O1 29_554 Sc1 . O2 18_556 179.77(7) yes
O3 29_554 Sc1 . O2 18_556 87.64(7) yes
O2 16_556 Sc1 . O2 18_556 87.55(11) yes
O1 29_554 Sc1 . O1 . 88.00(9) yes
O3 29_554 Sc1 . O1 . 88.05(7) yes
O2 16_556 Sc1 . O1 . 179.77(7) yes
O2 18_556 Sc1 . O1 . 92.23(7) yes
O1 29_554 Sc1 . O3 . 88.05(7) yes
O3 29_554 Sc1 . O3 . 179.37(11) yes
O2 16_556 Sc1 . O3 . 87.64(7) yes
O2 18_556 Sc1 . O3 . 91.90(7) yes
O1 . Sc1 . O3 . 92.41(7) yes
Sc1 . O1 . C1 . 133.65(13) yes
O1 . C1 . O2 . 124.07(18) yes
O1 . C1 . C2 . 118.57(18) yes
O2 . C1 . C2 . 117.36(19) yes
Sc1 16_456 O2 . C1 . 167.54(16) yes
C1 . C2 . C4 4_556 120.53(19) yes
C1 . C2 . C3 . 119.99(19) yes
C4 4_556 C2 . C3 . 119.5(2) yes
C2 . C3 . C4 . 119.5(2) yes
C2 . C3 . H31 . 120.1 no
C4 . C3 . H31 . 120.4 no
C3 . C4 . C2 4_556 121.0(2) yes
C3 . C4 . H41 . 119.5 no
C2 4_556 C4 . H41 . 119.4 no
Sc1 . O3 . C5 . 148.56(15) yes
O3 . C5 . O3 18_556 124.4(3) yes
O3 . C5 . C6 . 117.82(13) yes
O3 18_556 C5 . C6 . 117.82(13) yes
C5 . C6 . C7 18_556 120.01(15) yes
C5 . C6 . C7 . 120.01(15) yes
C7 18_556 C6 . C7 . 120.0(3) yes
C7 10_566 C7 . C6 . 119.97(15) yes
C7 10_566 C7 . H71 . 120.0 no
C6 . C7 . H71 . 120.0 no


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
# looking for PLATON_SQD.SQF 

# SQUEEZE RESULTS (Version = 290617) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.038 0.036 0.035 2190 241 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_np-400bar
_database_code_depnum_ccdc_archive 'CCDC 2202173'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2022-08-18 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;

_audit_creation_date             2017-08-02
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'xcalibur in C:\frames\Diamond\S At 17:26 on '
_chemical_name_systematic        ?
_chemical_name_common            Sc2BDC3
_chemical_formula_moiety         'C12 H6 O6 Sc1, 0.438(C5 H12)'

# Given Formula = C12 H6 O6 Sc1 
# Dc =      1.24 Fooo =   2352.00 Mu =      4.87 M =    291.13
# Found Formula = C12 H6 O6 Sc1 
# Dc =      1.24 FOOO =   2352.00 Mu =      4.87 M =    291.13

_chemical_formula_sum            'C14.2 H11.3 O6 Sc1'
_chemical_compound_source        ?
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         40000

#end of refcif 
_cell_length_a                   8.7547(2)
_cell_length_b                   20.7361(4)
_cell_length_c                   34.3257(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6231.4(2)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,y+1/2,z+1/2
-x,-y+1/2,-z+1/2
x+1/2,y,z+1/2
-x+1/2,-y,-z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y+1/4,z+1/4
x,-y+1/4,-z+1/4
-x,y+3/4,z+3/4
x,-y+3/4,-z+3/4
-x+1/2,y+1/4,z+3/4
x+1/2,-y+1/4,-z+3/4
-x+1/2,y+3/4,z+1/4
x+1/2,-y+3/4,-z+1/4
x+1/4,-y,z+1/4
-x+1/4,y,-z+1/4
x+1/4,-y+1/2,z+3/4
-x+1/4,y+1/2,-z+3/4
x+3/4,-y,z+3/4
-x+3/4,y,-z+3/4
x+3/4,-y+1/2,z+1/4
-x+3/4,y+1/2,-z+1/4
-x+1/4,-y+3/4,z+1/2
x+1/4,y+3/4,-z+1/2
-x+1/4,-y+5/4,z+1
x+1/4,y+5/4,-z+1
-x+3/4,-y+3/4,z+1
x+3/4,y+3/4,-z+1
-x+3/4,-y+5/4,z+1/2
x+3/4,y+5/4,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Sc 0.2436 0.3510 9.1890 9.0213 7.3679 0.5729 1.6409 136.1080 1.4680 51.3531
1.3329 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0028 0.0015 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0101 0.0057 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            16
_chemical_formula_weight         291.13


_cell_measurement_reflns_used    6683
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30
_cell_measurement_temperature    298
_cell_measurement_pressure       40000
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2352
_exptl_absorpt_coefficient_mu    0.448

# Sheldrick geometric approximatio 0.91 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  'Pilatus 300K'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.68890
_diffrn_radiation_type           synchrotron
_diffrn_source_type              'Diamond Light Source I19'
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14806
_reflns_number_total             2386
_diffrn_reflns_av_R_equivalents  0.058
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 2386 
# Theoretical number of reflections is about 4763 


_diffrn_reflns_theta_min         2.224
_diffrn_reflns_theta_max         29.493
_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        29.493
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       48
_reflns_limit_h_min              0
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              29
_reflns_limit_l_min              0
_reflns_limit_l_max              48

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.31
_refine_diff_density_max         0.42


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         2378
_refine_ls_number_restraints     61
_refine_ls_number_parameters     97
_oxford_refine_ls_R_factor_ref   0.0393
_refine_ls_wR_factor_ref         0.1015
_refine_ls_goodness_of_fit_ref   0.9956
_refine_ls_shift/su_max          0.0074456
_refine_ls_shift/su_mean         0.0003459


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        2378
_refine_ls_R_factor_all          0.0393
_refine_ls_wR_factor_all         0.1015

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2105
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_gt          0.0991


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² +13.67P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Sc1 Sc 0.3750 0.3750 0.635725(8) 0.0130 1.0000 Uani S T . . . .
O1 O 0.24121(12) 0.33332(6) 0.67958(3) 0.0338 1.0000 Uani . . . . . .
C1 C 0.10207(16) 0.31997(8) 0.68240(4) 0.0274 1.0000 Uani . . . . . .
O2 O 0.00477(12) 0.33421(7) 0.65735(3) 0.0429 1.0000 Uani . . . . . .
C2 C 0.04944(16) 0.28396(9) 0.71754(4) 0.0351 1.0000 Uani . . . . . .
C3 C 0.15320(18) 0.26445(12) 0.74547(6) 0.0556 1.0000 Uani . . . . . .
C4 C 0.10356(18) 0.23032(12) 0.77785(5) 0.0552 1.0000 Uani . . . . . .
O3 O 0.24431(13) 0.45830(5) 0.63550(4) 0.0422 1.0000 Uani . . . . . .
C5 C 0.1250 0.48626(8) 0.6250 0.0268 1.0000 Uani DS T . . . .
C6 C 0.1250 0.55823(8) 0.6250 0.0326 1.0000 Uani DS TU . . . .
C70 C 0.2542(5) 0.5909(3) 0.63310(14) 0.0993 0.5000 Uani D U . . . .
C71 C 0.2534(5) 0.5920(3) 0.61739(15) 0.0969 0.5000 Uani D U . . . .
H31 H 0.2599 0.2732 0.7420 0.0813 1.0000 Uiso R . . . . .
H41 H 0.1756 0.2171 0.7974 0.0822 1.0000 Uiso R . . . . .
H701 H 0.3447 0.5676 0.6398 0.0559 0.5000 Uiso R . . . . .
H711 H 0.3470 0.5678 0.6106 0.0574 0.5000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.683(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sc1 . O1 29_554 2.0942(10) yes
Sc1 . O3 29_554 2.0718(10) yes
Sc1 . O2 16_556 2.0474(10) yes
Sc1 . O2 18_556 2.0474(10) yes
Sc1 . O1 . 2.0942(10) yes
Sc1 . O3 . 2.0718(10) yes
O1 . C1 . 1.2529(16) yes
C1 . O2 . 1.2459(16) yes
C1 . C2 . 1.4915(18) yes
C2 . C4 4_556 1.381(2) yes
C2 . C3 . 1.381(2) yes
C3 . C4 . 1.388(2) yes
C3 . H31 . 0.959 no
C4 . H41 . 0.961 no
O3 . C5 . 1.2479(13) yes
C5 . C6 . 1.492(2) yes
C6 . C71 18_556 1.350(4) yes
C6 . C70 18_556 1.347(4) yes
C6 . C70 . 1.347(4) yes
C6 . C71 . 1.350(4) yes
C70 . C70 10_566 1.520(11) yes
C70 . C71 10_566 1.392(3) yes
C70 . H701 . 0.956 no
C70 . H711 . 1.218 no
C71 . C71 10_566 1.465(11) yes
C71 . H701 . 1.218 no
C71 . H711 . 0.989 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 29_554 Sc1 . O3 29_554 92.17(5) yes
O1 29_554 Sc1 . O2 16_556 92.19(5) yes
O3 29_554 Sc1 . O2 16_556 92.02(5) yes
O1 29_554 Sc1 . O2 18_556 179.69(4) yes
O3 29_554 Sc1 . O2 18_556 87.67(6) yes
O2 16_556 Sc1 . O2 18_556 87.55(8) yes
O1 29_554 Sc1 . O1 . 88.07(6) yes
O3 29_554 Sc1 . O1 . 88.14(5) yes
O2 16_556 Sc1 . O1 . 179.69(4) yes
O2 18_556 Sc1 . O1 . 92.19(5) yes
O1 29_554 Sc1 . O3 . 88.14(5) yes
O3 29_554 Sc1 . O3 . 179.57(8) yes
O2 16_556 Sc1 . O3 . 87.67(6) yes
O2 18_556 Sc1 . O3 . 92.02(5) yes
O1 . Sc1 . O3 . 92.17(5) yes
Sc1 . O1 . C1 . 133.66(9) yes
O1 . C1 . O2 . 124.00(12) yes
O1 . C1 . C2 . 118.24(12) yes
O2 . C1 . C2 . 117.75(12) yes
Sc1 16_456 O2 . C1 . 167.34(11) yes
C1 . C2 . C4 4_556 119.98(12) yes
C1 . C2 . C3 . 120.32(13) yes
C4 4_556 C2 . C3 . 119.70(12) yes
C2 . C3 . C4 . 119.96(14) yes
C2 . C3 . H31 . 120.0 no
C4 . C3 . H31 . 120.0 no
C3 . C4 . C2 4_556 120.33(14) yes
C3 . C4 . H41 . 119.9 no
C2 4_556 C4 . H41 . 119.7 no
Sc1 . O3 . C5 . 148.30(10) yes
O3 . C5 . O3 18_556 124.61(17) yes
O3 . C5 . C6 . 117.69(8) yes
O3 18_556 C5 . C6 . 117.69(8) yes
C5 . C6 . C71 18_556 121.3(2) yes
C5 . C6 . C70 18_556 120.2(2) yes
C71 18_556 C6 . C70 18_556 23.1(3) yes
C5 . C6 . C70 . 120.2(2) yes
C71 18_556 C6 . C70 . 113.5(2) yes
C70 18_556 C6 . C70 . 119.6(5) yes
C5 . C6 . C71 . 121.3(2) yes
C71 18_556 C6 . C71 . 117.5(5) yes
C70 18_556 C6 . C71 . 113.5(2) yes
C70 . C6 . C71 . 23.1(3) yes
C70 10_566 C70 . C71 10_566 20.8(3) yes
C70 10_566 C70 . C6 . 113.1(3) yes
C71 10_566 C70 . C6 . 119.7(4) yes
C70 10_566 C70 . H701 . 123.9 no
C71 10_566 C70 . H701 . 120.8 no
C6 . C70 . H701 . 119.4 no
C70 10_566 C70 . H711 . 97.7 no
C71 10_566 C70 . H711 . 112.9 no
C6 . C70 . H711 . 103.4 no
H701 . C70 . H711 . 53.1 no
C71 10_566 C71 . C70 10_566 21.6(3) yes
C71 10_566 C71 . C6 . 114.6(3) yes
C70 10_566 C71 . C6 . 121.7(4) yes
C71 10_566 C71 . H701 . 99.4 no
C70 10_566 C71 . H701 . 114.8 no
C6 . C71 . H701 . 102.1 no
C71 10_566 C71 . H711 . 123.9 no
C70 10_566 C71 . H711 . 120.0 no
C6 . C71 . H711 . 118.2 no
H701 . C71 . H711 . 52.6 no
C71 . H701 . C70 . 25.2 no
C71 . H711 . C70 . 25.7 no


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
# looking for PLATON_SQD.SQF 

# SQUEEZE RESULTS (Version = 290617) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.041 0.042 0.038 2020 294 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_np-600bar
_database_code_depnum_ccdc_archive 'CCDC 2202175'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2022-08-18 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;

_audit_creation_date             2017-08-02
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'xcalibur in C:\frames\Diamond\S At 17:35 on '
_chemical_name_systematic        ?
_chemical_name_common            Sc2BDC3
_chemical_formula_moiety         'C12 H6 O6 Sc1, 0.478(C5 H12)'

# Given Formula = C12 H6 O6 Sc1 
# Dc =      1.24 Fooo =   2352.00 Mu =      4.87 M =    291.13
# Found Formula = C12 H6 O6 Sc1 
# Dc =      1.24 FOOO =   2352.00 Mu =      4.87 M =    291.13

_chemical_formula_sum            'C14.4 H11.7 O6 Sc1'
_chemical_compound_source        ?
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         60000

#end of refcif 
_cell_length_a                   8.7579(3)
_cell_length_b                   20.7370(5)
_cell_length_c                   34.3224(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6233.4(3)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,y+1/2,z+1/2
-x,-y+1/2,-z+1/2
x+1/2,y,z+1/2
-x+1/2,-y,-z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y+1/4,z+1/4
x,-y+1/4,-z+1/4
-x,y+3/4,z+3/4
x,-y+3/4,-z+3/4
-x+1/2,y+1/4,z+3/4
x+1/2,-y+1/4,-z+3/4
-x+1/2,y+3/4,z+1/4
x+1/2,-y+3/4,-z+1/4
x+1/4,-y,z+1/4
-x+1/4,y,-z+1/4
x+1/4,-y+1/2,z+3/4
-x+1/4,y+1/2,-z+3/4
x+3/4,-y,z+3/4
-x+3/4,y,-z+3/4
x+3/4,-y+1/2,z+1/4
-x+3/4,y+1/2,-z+1/4
-x+1/4,-y+3/4,z+1/2
x+1/4,y+3/4,-z+1/2
-x+1/4,-y+5/4,z+1
x+1/4,y+5/4,-z+1
-x+3/4,-y+3/4,z+1
x+3/4,y+3/4,-z+1
-x+3/4,-y+5/4,z+1/2
x+3/4,y+5/4,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Sc 0.2436 0.3510 9.1890 9.0213 7.3679 0.5729 1.6409 136.1080 1.4680 51.3531
1.3329 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0028 0.0015 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0101 0.0057 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            16
_chemical_formula_weight         291.13


_cell_measurement_reflns_used    6166
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30
_cell_measurement_temperature    298
_cell_measurment_pressure        60000
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2352
_exptl_absorpt_coefficient_mu    0.448

# Sheldrick geometric approximatio 0.91 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  'Pilatus 300K'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.68890
_diffrn_radiation_type           synchrotron
_diffrn_source_type              'Diamond Light Source I19'
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14843
_reflns_number_total             2386
_diffrn_reflns_av_R_equivalents  0.065
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 2386 
# Theoretical number of reflections is about 4763 


_diffrn_reflns_theta_min         2.224
_diffrn_reflns_theta_max         29.490
_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        29.490
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       48
_reflns_limit_h_min              0
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              29
_reflns_limit_l_min              0
_reflns_limit_l_max              48

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.53
_refine_diff_density_max         0.48


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         2378
_refine_ls_number_restraints     61
_refine_ls_number_parameters     97
_oxford_refine_ls_R_factor_ref   0.0413
_refine_ls_wR_factor_ref         0.1078
_refine_ls_goodness_of_fit_ref   0.9902
_refine_ls_shift/su_max          0.0056687
_refine_ls_shift/su_mean         0.0001527


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        2378
_refine_ls_R_factor_all          0.0413
_refine_ls_wR_factor_all         0.1078

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2078
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_gt          0.1049


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² +12.80P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Sc1 Sc 0.3750 0.3750 0.635738(8) 0.0135 1.0000 Uani S T . . . .
O1 O 0.24116(12) 0.33336(6) 0.67961(3) 0.0340 1.0000 Uani . . . . . .
C1 C 0.10218(16) 0.32004(8) 0.68244(4) 0.0275 1.0000 Uani . . . . . .
O2 O 0.00451(13) 0.33434(7) 0.65744(4) 0.0422 1.0000 Uani . . . . . .
C2 C 0.04923(17) 0.28407(9) 0.71759(5) 0.0362 1.0000 Uani . . . . . .
C3 C 0.15353(19) 0.26440(13) 0.74552(6) 0.0557 1.0000 Uani . . . . . .
C4 C 0.10372(19) 0.23052(13) 0.77797(6) 0.0539 1.0000 Uani . . . . . .
O3 O 0.24411(14) 0.45827(5) 0.63564(5) 0.0431 1.0000 Uani . . . . . .
C5 C 0.1250 0.48626(9) 0.6250 0.0267 1.0000 Uani DS T . . . .
C6 C 0.1250 0.55814(9) 0.6250 0.0329 1.0000 Uani DS TU . . . .
C70 C 0.2473(5) 0.5909(2) 0.63771(15) 0.1065 0.5000 Uani D U . . . .
C71 C 0.2474(5) 0.5921(2) 0.61273(15) 0.1062 0.5000 Uani D U . . . .
H31 H 0.2587 0.2745 0.7426 0.0672 1.0000 Uiso R . . . . .
H41 H 0.1753 0.2168 0.7971 0.0650 1.0000 Uiso R . . . . .
H701 H 0.3269 0.5686 0.6508 0.1287 0.5000 Uiso R . . . . .
H711 H 0.3256 0.5700 0.5989 0.1273 0.5000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.607(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sc1 . O1 29_554 2.0945(10) yes
Sc1 . O3 29_554 2.0727(11) yes
Sc1 . O2 16_556 2.0479(11) yes
Sc1 . O2 18_556 2.0479(11) yes
Sc1 . O1 . 2.0945(10) yes
Sc1 . O3 . 2.0727(11) yes
O1 . C1 . 1.2519(17) yes
C1 . O2 . 1.2474(17) yes
C1 . C2 . 1.4920(19) yes
C2 . C4 4_556 1.382(2) yes
C2 . C3 . 1.386(2) yes
C3 . C4 . 1.387(2) yes
C3 . H31 . 0.950 no
C4 . H41 . 0.950 no
O3 . C5 . 1.2484(14) yes
C5 . C6 . 1.490(3) yes
C6 . C71 18_556 1.350(4) yes
C6 . C70 18_556 1.342(4) yes
C6 . C70 . 1.342(4) yes
C6 . C71 . 1.350(4) yes
C70 . C70 10_566 1.661(10) yes
C70 . C71 10_566 1.388(4) yes
C70 . C71 . 0.858(7) yes
C70 . H701 . 0.950 no
C71 . C71 10_566 1.603(10) yes
C71 . H711 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 29_554 Sc1 . O3 29_554 92.01(5) yes
O1 29_554 Sc1 . O2 16_556 92.33(5) yes
O3 29_554 Sc1 . O2 16_556 92.04(5) yes
O1 29_554 Sc1 . O2 18_556 179.57(5) yes
O3 29_554 Sc1 . O2 18_556 87.83(6) yes
O2 16_556 Sc1 . O2 18_556 87.28(8) yes
O1 29_554 Sc1 . O1 . 88.07(7) yes
O3 29_554 Sc1 . O1 . 88.12(5) yes
O2 16_556 Sc1 . O1 . 179.57(5) yes
O2 18_556 Sc1 . O1 . 92.33(5) yes
O1 29_554 Sc1 . O3 . 88.12(5) yes
O3 29_554 Sc1 . O3 . 179.82(9) yes
O2 16_556 Sc1 . O3 . 87.83(6) yes
O2 18_556 Sc1 . O3 . 92.04(5) yes
O1 . Sc1 . O3 . 92.01(5) yes
Sc1 . O1 . C1 . 133.71(10) yes
O1 . C1 . O2 . 124.10(13) yes
O1 . C1 . C2 . 118.38(13) yes
O2 . C1 . C2 . 117.51(13) yes
Sc1 16_456 O2 . C1 . 167.30(12) yes
C1 . C2 . C4 4_556 120.00(13) yes
C1 . C2 . C3 . 120.11(13) yes
C4 4_556 C2 . C3 . 119.88(13) yes
C2 . C3 . C4 . 119.82(14) yes
C2 . C3 . H31 . 120.1 no
C4 . C3 . H31 . 120.1 no
C3 . C4 . C2 4_556 120.29(14) yes
C3 . C4 . H41 . 119.9 no
C2 4_556 C4 . H41 . 119.9 no
Sc1 . O3 . C5 . 148.21(11) yes
O3 . C5 . O3 18_556 124.59(17) yes
O3 . C5 . C6 . 117.71(9) yes
O3 18_556 C5 . C6 . 117.71(9) yes
C5 . C6 . C71 18_556 121.5(2) yes
C5 . C6 . C70 18_556 120.4(2) yes
C71 18_556 C6 . C70 18_556 37.2(3) yes
C5 . C6 . C70 . 120.4(2) yes
C71 18_556 C6 . C70 . 105.5(2) yes
C70 18_556 C6 . C70 . 119.1(4) yes
C5 . C6 . C71 . 121.5(2) yes
C71 18_556 C6 . C71 . 117.1(4) yes
C70 18_556 C6 . C71 . 105.5(2) yes
C70 . C6 . C71 . 37.2(3) yes
C70 10_566 C70 . C71 10_566 31.1(3) yes
C70 10_566 C70 . C6 . 105.1(3) yes
C71 10_566 C70 . C6 . 120.2(4) yes
C70 10_566 C70 . C71 . 56.6(5) yes
C71 10_566 C70 . C71 . 87.7(7) yes
C6 . C70 . C71 . 72.0(4) yes
C70 10_566 C70 . H701 . 131.6 no
C71 10_566 C70 . H701 . 119.5 no
C6 . C70 . H701 . 119.5 no
C71 . C70 . H701 . 119.1 no
C71 10_566 C71 . C70 10_566 32.3(3) yes
C71 10_566 C71 . C6 . 106.3(3) yes
C70 10_566 C71 . C6 . 121.7(4) yes
C71 10_566 C71 . C70 . 60.0(5) yes
C70 10_566 C71 . C70 . 92.3(7) yes
C6 . C71 . C70 . 70.9(5) yes
C71 10_566 C71 . H711 . 132.2 no
C70 10_566 C71 . H711 . 118.5 no
C6 . C71 . H711 . 118.4 no
C70 . C71 . H711 . 119.0 no


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
# looking for PLATON_SQD.SQF 

# SQUEEZE RESULTS (Version = 290617) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.048 0.044 0.045 1981 321 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_IPSC46_4
_database_code_depnum_ccdc_archive 'CCDC 2202178'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2022-08-18 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;

_audit_creation_date             2017-08-02
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'xcalibur in F:\Charlie\Structur At 14:48 on '
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H6 O6 Sc1, 0.50(C5 H12)'

# Given Formula = C12 H6 O6 Sc1 
# Dc =      1.24 Fooo =   2352.00 Mu =      4.87 M =    291.13
# Found Formula = C12 H6 O6 Sc1 
# Dc =      1.24 FOOO =   2352.00 Mu =      4.87 M =    291.13

_chemical_formula_sum            'C14.5 H11.9 O6 Sc1'
_chemical_compound_source        ?
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         90000

#end of refcif 
_cell_length_a                   8.7611(3)
_cell_length_b                   20.7372(5)
_cell_length_c                   34.3140(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6234.2(3)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,y+1/2,z+1/2
-x,-y+1/2,-z+1/2
x+1/2,y,z+1/2
-x+1/2,-y,-z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y+1/4,z+1/4
x,-y+1/4,-z+1/4
-x,y+3/4,z+3/4
x,-y+3/4,-z+3/4
-x+1/2,y+1/4,z+3/4
x+1/2,-y+1/4,-z+3/4
-x+1/2,y+3/4,z+1/4
x+1/2,-y+3/4,-z+1/4
x+1/4,-y,z+1/4
-x+1/4,y,-z+1/4
x+1/4,-y+1/2,z+3/4
-x+1/4,y+1/2,-z+3/4
x+3/4,-y,z+3/4
-x+3/4,y,-z+3/4
x+3/4,-y+1/2,z+1/4
-x+3/4,y+1/2,-z+1/4
-x+1/4,-y+3/4,z+1/2
x+1/4,y+3/4,-z+1/2
-x+1/4,-y+5/4,z+1
x+1/4,y+5/4,-z+1
-x+3/4,-y+3/4,z+1
x+3/4,y+3/4,-z+1
-x+3/4,-y+5/4,z+1/2
x+3/4,y+5/4,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Sc 0.2436 0.3510 9.1890 9.0213 7.3679 0.5729 1.6409 136.1080 1.4680 51.3531
1.3329 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0028 0.0015 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0101 0.0057 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            16
_chemical_formula_weight         291.13


_cell_measurement_reflns_used    5495
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30
_cell_measurement_temperature    298
_cell_measurment_pressure        90000
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2352
_exptl_absorpt_coefficient_mu    0.449

# Sheldrick geometric approximatio 0.91 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  'Pilatus 300K'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.68890
_diffrn_radiation_type           synchrotron
_diffrn_source_type              'Diamond Light Source I19'
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14877
_reflns_number_total             2385
_diffrn_reflns_av_R_equivalents  0.069
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 2385 
# Theoretical number of reflections is about 4763 


_diffrn_reflns_theta_min         2.225
_diffrn_reflns_theta_max         29.487
_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        29.487
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       48
_reflns_limit_h_min              0
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              29
_reflns_limit_l_min              0
_reflns_limit_l_max              48

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.44
_refine_diff_density_max         0.32


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         2377
_refine_ls_number_restraints     311
_refine_ls_number_parameters     115
_oxford_refine_ls_R_factor_ref   0.0419
_refine_ls_wR_factor_ref         0.0988
_refine_ls_goodness_of_fit_ref   0.9722
_refine_ls_shift/su_max          0.0072557
_refine_ls_shift/su_mean         0.0001317


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        2377
_refine_ls_R_factor_all          0.0419
_refine_ls_wR_factor_all         0.0988

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2007
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_gt          0.0952


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² + 8.50P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Sc1 Sc 0.3750 0.3750 0.635745(8) 0.0136 1.0000 Uani S T . . . .
O1 O 0.24104(11) 0.33347(5) 0.67962(3) 0.0341 1.0000 Uani . U . . . .
C1 C 0.10210(15) 0.32029(7) 0.68254(4) 0.0271 1.0000 Uani . U . . . .
O2 O 0.00442(12) 0.33456(6) 0.65745(3) 0.0408 1.0000 Uani . U . . . .
C2 C 0.04924(16) 0.28425(8) 0.71765(4) 0.0355 1.0000 Uani . U . . . .
C3 C 0.15311(18) 0.26461(11) 0.74559(5) 0.0531 1.0000 Uani . U . . . .
C4 C 0.10397(17) 0.23028(11) 0.77796(5) 0.0507 1.0000 Uani . U . . . .
O3 O 0.24353(13) 0.45829(5) 0.63568(4) 0.0439 1.0000 Uani . U . . . .
C5 C 0.1250 0.48620(8) 0.6250 0.0260 1.0000 Uani DS TU . . . .
C6 C 0.1250 0.55813(8) 0.6250 0.0323 1.0000 Uani DS TU . . . .
C710 C 0.2153(9) 0.5927(3) 0.5985(2) 0.0478 0.2500 Uani D U . . . .
C711 C 0.2571(6) 0.5923(3) 0.6165(4) 0.0469 0.2500 Uani D U . . . .
C700 C 0.2139(9) 0.5904(3) 0.6517(2) 0.0484 0.2500 Uani D U . . . .
C701 C 0.2555(7) 0.5908(3) 0.6352(3) 0.0475 0.2500 Uani D U . . . .
H31 H 0.2582 0.2748 0.7427 0.0635 1.0000 Uiso R . . . . .
H41 H 0.1756 0.2166 0.7970 0.0613 1.0000 Uiso R . . . . .
H7001 H 0.2757 0.5670 0.6695 0.0346 0.2500 Uiso R . . . . .
H7011 H 0.3448 0.5682 0.6422 0.0346 0.2500 Uiso R . . . . .
H7111 H 0.3451 0.5690 0.6110 0.0346 0.2500 Uiso R . . . . .
H7101 H 0.2807 0.5699 0.5813 0.0346 0.2500 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.650(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sc1 . O1 29_554 2.0943(9) yes
Sc1 . O3 29_554 2.0761(10) yes
Sc1 . O2 16_556 2.0460(10) yes
Sc1 . O2 18_556 2.0460(10) yes
Sc1 . O1 . 2.0943(9) yes
Sc1 . O3 . 2.0761(10) yes
O1 . C1 . 1.2515(15) yes
C1 . O2 . 1.2495(15) yes
C1 . C2 . 1.4913(17) yes
C2 . C4 4_556 1.3839(19) yes
C2 . C3 . 1.3832(19) yes
C3 . C4 . 1.388(2) yes
C3 . H31 . 0.950 no
C4 . H41 . 0.950 no
O3 . C5 . 1.2440(13) yes
C5 . C6 . 1.492(2) yes
C6 . C710 18_556 1.401(5) yes
C6 . C711 18_556 1.389(5) yes
C6 . C700 18_556 1.377(5) yes
C6 . C701 18_556 1.374(5) yes
C6 . C710 . 1.401(5) yes
C6 . C711 . 1.389(5) yes
C6 . C700 . 1.377(5) yes
C6 . C701 . 1.374(5) yes
C710 . C701 10_566 1.529(11) yes
C710 . C700 18_556 1.571(10) yes
C710 . C700 10_566 1.388(5) yes
C710 . C711 10_566 1.842(13) yes
C710 . C700 . 1.825(11) yes
C710 . C701 . 1.307(12) yes
C710 . H7111 . 1.311 no
C710 . H7101 . 0.950 no
C711 . C700 10_566 1.573(11) yes
C711 . C711 10_566 1.476(13) yes
C711 . C701 10_566 1.387(5) yes
C711 . C700 . 1.268(12) yes
C711 . H7011 . 1.274 no
C711 . H7111 . 0.930 no
C711 . H7101 . 1.310 no
C700 . H7001 . 0.950 no
C700 . H7011 . 1.278 no
C701 . C701 10_566 1.580(15) yes
C701 . H7001 . 1.290 no
C701 . H7011 . 0.944 no
C701 . H7111 . 1.230 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 29_554 Sc1 . O3 29_554 91.83(5) yes
O1 29_554 Sc1 . O2 16_556 92.39(5) yes
O3 29_554 Sc1 . O2 16_556 91.87(5) yes
O1 29_554 Sc1 . O2 18_556 179.52(4) yes
O3 29_554 Sc1 . O2 18_556 88.03(5) yes
O2 16_556 Sc1 . O2 18_556 87.15(7) yes
O1 29_554 Sc1 . O1 . 88.07(6) yes
O3 29_554 Sc1 . O1 . 88.26(5) yes
O2 16_556 Sc1 . O1 . 179.52(4) yes
O2 18_556 Sc1 . O1 . 92.39(5) yes
O1 29_554 Sc1 . O3 . 88.26(5) yes
O3 29_554 Sc1 . O3 . 179.87(8) yes
O2 16_556 Sc1 . O3 . 88.03(5) yes
O2 18_556 Sc1 . O3 . 91.87(5) yes
O1 . Sc1 . O3 . 91.83(5) yes
Sc1 . O1 . C1 . 133.82(9) yes
O1 . C1 . O2 . 124.01(12) yes
O1 . C1 . C2 . 118.43(12) yes
O2 . C1 . C2 . 117.55(12) yes
Sc1 16_456 O2 . C1 . 167.38(10) yes
C1 . C2 . C4 4_556 119.89(12) yes
C1 . C2 . C3 . 120.21(12) yes
C4 4_556 C2 . C3 . 119.90(12) yes
C2 . C3 . C4 . 120.12(13) yes
C2 . C3 . H31 . 119.9 no
C4 . C3 . H31 . 119.9 no
C3 . C4 . C2 4_556 119.98(13) yes
C3 . C4 . H41 . 120.0 no
C2 4_556 C4 . H41 . 120.0 no
Sc1 . O3 . C5 . 148.27(10) yes
O3 . C5 . O3 18_556 124.55(16) yes
O3 . C5 . C6 . 117.73(8) yes
O3 18_556 C5 . C6 . 117.73(8) yes
C5 . C6 . C710 18_556 120.7(2) yes
C5 . C6 . C711 18_556 120.7(2) yes
C710 18_556 C6 . C711 18_556 29.7(5) yes
C5 . C6 . C700 18_556 119.1(2) yes
C710 18_556 C6 . C700 18_556 82.1(5) yes
C711 18_556 C6 . C700 18_556 54.6(5) yes
C5 . C6 . C701 18_556 119.6(2) yes
C710 18_556 C6 . C701 18_556 56.2(5) yes
C711 18_556 C6 . C701 18_556 26.9(5) yes
C700 18_556 C6 . C701 18_556 28.4(5) yes
C5 . C6 . C710 . 120.7(2) yes
C710 18_556 C6 . C710 . 118.5(5) yes
C711 18_556 C6 . C710 . 110.2(4) yes
C700 18_556 C6 . C710 . 68.9(5) yes
C701 18_556 C6 . C710 . 93.0(5) yes
C5 . C6 . C711 . 120.7(2) yes
C710 18_556 C6 . C711 . 110.2(4) yes
C711 18_556 C6 . C711 . 118.6(5) yes
C700 18_556 C6 . C711 . 94.7(5) yes
C701 18_556 C6 . C711 . 112.8(3) yes
C5 . C6 . C700 . 119.1(2) yes
C710 18_556 C6 . C700 . 68.9(5) yes
C711 18_556 C6 . C700 . 94.7(5) yes
C700 18_556 C6 . C700 . 121.8(5) yes
C701 18_556 C6 . C700 . 113.6(4) yes
C5 . C6 . C701 . 119.6(2) yes
C710 18_556 C6 . C701 . 93.0(5) yes
C711 18_556 C6 . C701 . 112.8(3) yes
C700 18_556 C6 . C701 . 113.6(4) yes
C701 18_556 C6 . C701 . 120.9(5) yes
C710 . C6 . C711 . 29.7(5) yes
C710 . C6 . C700 . 82.1(5) yes
C711 . C6 . C700 . 54.6(5) yes
C710 . C6 . C701 . 56.2(5) yes
C711 . C6 . C701 . 26.9(5) yes
C700 . C6 . C701 . 28.4(5) yes
C701 10_566 C710 . C700 18_556 105.0(5) yes
C701 10_566 C710 . C6 . 110.8(6) yes
C700 18_556 C710 . C6 . 54.8(3) yes
C701 10_566 C710 . C700 10_566 26.1(5) yes
C700 18_556 C710 . C700 10_566 91.2(6) yes
C6 . C710 . C700 10_566 120.7(4) yes
C701 10_566 C710 . C711 10_566 19.3(4) yes
C700 18_556 C710 . C711 10_566 103.0(5) yes
C6 . C710 . C711 10_566 93.7(6) yes
C700 10_566 C710 . C711 10_566 43.5(4) yes
C701 10_566 C710 . C700 . 70.1(7) yes
C700 18_556 C710 . C700 . 89.9(3) yes
C6 . C710 . C700 . 48.4(3) yes
C700 10_566 C710 . C700 . 91.8(6) yes
C711 10_566 C710 . C700 . 50.8(5) yes
C701 10_566 C710 . C701 . 67.2(7) yes
C700 18_556 C710 . C701 . 105.9(5) yes
C6 . C710 . C701 . 60.9(4) yes
C700 10_566 C710 . C701 . 92.1(7) yes
C711 10_566 C710 . C701 . 48.7(5) yes
C701 10_566 C710 . H7111 . 91.1 no
C700 18_556 C710 . H7111 . 149.1 no
C6 . C710 . H7111 . 95.0 no
C700 10_566 C710 . H7111 . 112.6 no
C711 10_566 C710 . H7111 . 83.7 no
C701 10_566 C710 . H7101 . 122.5 no
C700 18_556 C710 . H7101 . 125.8 no
C6 . C710 . H7101 . 119.3 no
C700 10_566 C710 . H7101 . 119.9 no
C711 10_566 C710 . H7101 . 130.5 no
C700 . C710 . C701 . 16.0(4) yes
C700 . C710 . H7111 . 70.8 no
C701 . C710 . H7111 . 56.1 no
C700 . C710 . H7101 . 127.9 no
C701 . C710 . H7101 . 115.0 no
H7111 . C710 . H7101 . 59.5 no
C700 10_566 C711 . C711 10_566 49.0(5) yes
C700 10_566 C711 . C6 . 109.6(6) yes
C711 10_566 C711 . C6 . 112.6(6) yes
C700 10_566 C711 . C701 10_566 25.3(5) yes
C711 10_566 C711 . C701 10_566 25.7(5) yes
C6 . C711 . C701 10_566 120.7(4) yes
C700 10_566 C711 . C710 10_566 64.0(4) yes
C711 10_566 C711 . C710 10_566 21.5(5) yes
C6 . C711 . C710 10_566 94.0(6) yes
C701 10_566 C711 . C710 10_566 45.0(5) yes
C700 10_566 C711 . C700 . 109.5(5) yes
C711 10_566 C711 . C700 . 69.5(9) yes
C6 . C711 . C700 . 62.2(4) yes
C701 10_566 C711 . C700 . 93.8(8) yes
C710 10_566 C711 . C700 . 48.8(5) yes
C700 10_566 C711 . H7011 . 140.2 no
C711 10_566 C711 . H7011 . 94.8 no
C6 . C711 . H7011 . 99.0 no
C701 10_566 C711 . H7011 . 115.3 no
C710 10_566 C711 . H7011 . 87.4 no
C700 10_566 C711 . H7111 . 125.5 no
C711 10_566 C711 . H7111 . 124.0 no
C6 . C711 . H7111 . 117.9 no
C701 10_566 C711 . H7111 . 121.4 no
C710 10_566 C711 . H7111 . 132.7 no
C700 10_566 C711 . H7101 . 89.3 no
C711 10_566 C711 . H7101 . 133.8 no
C6 . C711 . H7101 . 98.3 no
C701 10_566 C711 . H7101 . 108.6 no
C710 10_566 C711 . H7101 . 153.2 no
C700 . C711 . H7011 . 60.4 no
C700 . C711 . H7111 . 115.1 no
H7011 . C711 . H7111 . 55.6 no
C700 . C711 . H7101 . 156.2 no
H7011 . C711 . H7101 . 113.8 no
H7111 . C711 . H7101 . 59.8 no
C710 18_556 C700 . C711 10_566 102.2(5) yes
C710 18_556 C700 . C710 10_566 88.8(6) yes
C711 10_566 C700 . C710 10_566 27.1(4) yes
C710 18_556 C700 . C6 . 56.3(3) yes
C711 10_566 C700 . C6 . 107.7(6) yes
C710 10_566 C700 . C6 . 119.1(4) yes
C710 18_556 C700 . C711 . 107.0(5) yes
C711 10_566 C700 . C711 . 61.5(7) yes
C710 10_566 C700 . C711 . 87.7(7) yes
C6 . C700 . C711 . 63.2(4) yes
C710 18_556 C700 . C710 . 90.0(3) yes
C711 10_566 C700 . C710 . 65.2(6) yes
C710 10_566 C700 . C710 . 88.2(6) yes
C6 . C700 . C710 . 49.5(3) yes
C711 . C700 . C710 . 17.0(4) yes
C710 18_556 C700 . H7001 . 126.0 no
C711 10_566 C700 . H7001 . 124.8 no
C710 10_566 C700 . H7001 . 120.7 no
C6 . C700 . H7001 . 120.1 no
C711 . C700 . H7001 . 117.4 no
C710 18_556 C700 . H7011 . 155.0 no
C711 10_566 C700 . H7011 . 90.1 no
C710 10_566 C700 . H7011 . 110.6 no
C6 . C700 . H7011 . 99.4 no
C711 . C700 . H7011 . 60.0 no
C710 . C700 . H7001 . 130.7 no
C710 . C700 . H7011 . 75.4 no
H7001 . C700 . H7011 . 57.9 no
C710 10_566 C701 . C701 10_566 49.7(5) yes
C710 10_566 C701 . C711 10_566 27.9(5) yes
C701 10_566 C701 . C711 10_566 23.9(5) yes
C710 10_566 C701 . C6 . 110.3(5) yes
C701 10_566 C701 . C6 . 109.3(6) yes
C711 10_566 C701 . C6 . 119.4(4) yes
C710 10_566 C701 . C710 . 105.3(5) yes
C701 10_566 C701 . C710 . 63.1(8) yes
C711 10_566 C701 . C710 . 86.3(8) yes
C6 . C701 . C710 . 63.0(4) yes
C710 10_566 C701 . H7001 . 92.5 no
C701 10_566 C701 . H7001 . 138.4 no
C711 10_566 C701 . H7001 . 114.8 no
C6 . C701 . H7001 . 99.0 no
C710 . C701 . H7001 . 158.0 no
C710 10_566 C701 . H7011 . 123.1 no
C701 10_566 C701 . H7011 . 123.9 no
C711 10_566 C701 . H7011 . 119.9 no
C6 . C701 . H7011 . 120.6 no
C710 . C701 . H7011 . 118.9 no
C710 10_566 C701 . H7111 . 136.6 no
C701 10_566 C701 . H7111 . 91.8 no
C711 10_566 C701 . H7111 . 109.5 no
C6 . C701 . H7111 . 100.2 no
C710 . C701 . H7111 . 62.1 no
H7001 . C701 . H7011 . 57.5 no
H7001 . C701 . H7111 . 112.8 no
H7011 . C701 . H7111 . 57.3 no
C700 . H7001 . C701 . 30.5 no
C701 . H7011 . C711 . 29.2 no
C701 . H7011 . C700 . 30.9 no
C711 . H7011 . C700 . 59.6 no
C701 . H7111 . C711 . 30.9 no
C701 . H7111 . C710 . 61.8 no
C711 . H7111 . C710 . 31.9 no
C710 . H7101 . C711 . 32.2 no


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
# looking for PLATON_SQD.SQF 

# SQUEEZE RESULTS (Version = 290617) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.040 0.040 0.041 1957 333 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ip-900bar
_database_code_depnum_ccdc_archive 'CCDC 2202176'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2022-08-18 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;
_audit_creation_date             2017-08-02
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'xcalibur in C:\frames\Diamond\M At 17:17 on '
_chemical_name_systematic        ?
_chemical_name_common            Sc2BDC3
_chemical_formula_moiety         'C12 H6 O6 Sc1, 0.405(C5 H12)'

# Given Formula = C12 H6 O6 Sc1 
# Dc =      1.25 Fooo =   2352.00 Mu =      4.89 M =    291.13
# Found Formula = C12 H6 O6 Sc1 
# Dc =      1.25 FOOO =   2352.00 Mu =      4.89 M =    291.13

_chemical_formula_sum            'C14 H10.9 O6 Sc1'
_chemical_compound_source        ?
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         90000

#end of refcif 
_cell_length_a                   8.7577(5)
_cell_length_b                   20.7045(12)
_cell_length_c                   34.2603(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6212.2(6)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,y+1/2,z+1/2
-x,-y+1/2,-z+1/2
x+1/2,y,z+1/2
-x+1/2,-y,-z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y+1/4,z+1/4
x,-y+1/4,-z+1/4
-x,y+3/4,z+3/4
x,-y+3/4,-z+3/4
-x+1/2,y+1/4,z+3/4
x+1/2,-y+1/4,-z+3/4
-x+1/2,y+3/4,z+1/4
x+1/2,-y+3/4,-z+1/4
x+1/4,-y,z+1/4
-x+1/4,y,-z+1/4
x+1/4,-y+1/2,z+3/4
-x+1/4,y+1/2,-z+3/4
x+3/4,-y,z+3/4
-x+3/4,y,-z+3/4
x+3/4,-y+1/2,z+1/4
-x+3/4,y+1/2,-z+1/4
-x+1/4,-y+3/4,z+1/2
x+1/4,y+3/4,-z+1/2
-x+1/4,-y+5/4,z+1
x+1/4,y+5/4,-z+1
-x+3/4,-y+3/4,z+1
x+3/4,y+3/4,-z+1
-x+3/4,-y+5/4,z+1/2
x+3/4,y+5/4,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Sc 0.2436 0.3510 9.1890 9.0213 7.3679 0.5729 1.6409 136.1080 1.4680 51.3531
1.3329 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0028 0.0015 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0101 0.0057 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            16
_chemical_formula_weight         291.13


_cell_measurement_reflns_used    3468
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25
_cell_measurement_temperature    298
_cell_measurement_pressure       90000
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2352
_exptl_absorpt_coefficient_mu    0.449

# Sheldrick geometric approximatio 0.91 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  'Pilatus 300K'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.68890
_diffrn_radiation_type           synchrotron
_diffrn_source_type              'Diamond Light Source I19'
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10964
_reflns_number_total             1566
_diffrn_reflns_av_R_equivalents  0.077
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 1566 
# Theoretical number of reflections is about 3174 


_diffrn_reflns_theta_min         2.228
_diffrn_reflns_theta_max         25.497
_diffrn_measured_fraction_theta_max 0.984

_diffrn_reflns_theta_full        25.497
_diffrn_measured_fraction_theta_full 0.984


_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_reflns_limit_h_min              0
_reflns_limit_h_max              10
_reflns_limit_k_min              0
_reflns_limit_k_max              25
_reflns_limit_l_min              0
_reflns_limit_l_max              42

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.33
_refine_diff_density_max         0.40


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         1558
_refine_ls_number_restraints     0
_refine_ls_number_parameters     88
_oxford_refine_ls_R_factor_ref   0.0458
_refine_ls_wR_factor_ref         0.1060
_refine_ls_goodness_of_fit_ref   0.9874
_refine_ls_shift/su_max          0.0004918
_refine_ls_shift/su_mean         0.0000608


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        1558
_refine_ls_R_factor_all          0.0458
_refine_ls_wR_factor_all         0.1060

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                1308
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_gt          0.1009


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² +19.03P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Sc1 Sc 0.3750 0.3750 0.635594(14) 0.0163 1.0000 Uani S T . . . .
O1 O 0.24174(17) 0.33334(9) 0.67943(5) 0.0404 1.0000 Uani . . . . . .
C1 C 0.1025(3) 0.31987(12) 0.68238(7) 0.0357 1.0000 Uani . . . . . .
O2 O 0.00467(19) 0.33460(10) 0.65758(5) 0.0518 1.0000 Uani . . . . . .
C2 C 0.0492(3) 0.28382(14) 0.71747(7) 0.0416 1.0000 Uani . . . . . .
C3 C 0.1530(3) 0.26355(18) 0.74524(9) 0.0643 1.0000 Uani . . . . . .
C4 C 0.1029(3) 0.23007(19) 0.77759(9) 0.0651 1.0000 Uani . . . . . .
O3 O 0.24442(19) 0.45819(8) 0.63535(6) 0.0484 1.0000 Uani . . . . . .
C5 C 0.1250 0.48611(14) 0.6250 0.0346 1.0000 Uani S T . . . .
C6 C 0.1250 0.55839(15) 0.6250 0.0428 1.0000 Uani S T . . . .
C7 C 0.2586(4) 0.59118(14) 0.62574(16) 0.0918 1.0000 Uani . . . . . .
H31 H 0.2587 0.2723 0.7419 0.0749 1.0000 Uiso R . . . . .
H41 H 0.1744 0.2167 0.7968 0.0792 1.0000 Uiso R . . . . .
H71 H 0.3526 0.5684 0.6273 0.1079 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.564(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sc1 . O1 29_554 2.0885(15) yes
Sc1 . O3 29_554 2.0675(15) yes
Sc1 . O2 16_556 2.0439(16) yes
Sc1 . O2 18_556 2.0439(16) yes
Sc1 . O1 . 2.0885(15) yes
Sc1 . O3 . 2.0675(15) yes
O1 . C1 . 1.255(3) yes
C1 . O2 . 1.245(3) yes
C1 . C2 . 1.490(3) yes
C2 . C4 4_556 1.373(3) yes
C2 . C3 . 1.381(3) yes
C3 . C4 . 1.379(3) yes
C3 . H31 . 0.950 no
C4 . H41 . 0.950 no
O3 . C5 . 1.246(2) yes
C5 . C6 . 1.496(4) yes
C6 . C7 18_556 1.353(3) yes
C6 . C7 . 1.353(3) yes
C7 . C7 10_566 1.401(6) yes
C7 . H71 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 29_554 Sc1 . O3 29_554 92.17(7) yes
O1 29_554 Sc1 . O2 16_556 92.35(8) yes
O3 29_554 Sc1 . O2 16_556 91.76(7) yes
O1 29_554 Sc1 . O2 18_556 179.62(8) yes
O3 29_554 Sc1 . O2 18_556 87.90(8) yes
O2 16_556 Sc1 . O2 18_556 87.27(12) yes
O1 29_554 Sc1 . O1 . 88.03(10) yes
O3 29_554 Sc1 . O1 . 88.16(7) yes
O2 16_556 Sc1 . O1 . 179.62(8) yes
O2 18_556 Sc1 . O1 . 92.35(8) yes
O1 29_554 Sc1 . O3 . 88.16(7) yes
O3 29_554 Sc1 . O3 . 179.53(12) yes
O2 16_556 Sc1 . O3 . 87.90(8) yes
O2 18_556 Sc1 . O3 . 91.76(7) yes
O1 . Sc1 . O3 . 92.17(7) yes
Sc1 . O1 . C1 . 133.84(15) yes
O1 . C1 . O2 . 124.0(2) yes
O1 . C1 . C2 . 118.7(2) yes
O2 . C1 . C2 . 117.2(2) yes
Sc1 16_456 O2 . C1 . 167.64(17) yes
C1 . C2 . C4 4_556 120.6(2) yes
C1 . C2 . C3 . 120.1(2) yes
C4 4_556 C2 . C3 . 119.3(2) yes
C2 . C3 . C4 . 119.8(2) yes
C2 . C3 . H31 . 120.1 no
C4 . C3 . H31 . 120.1 no
C3 . C4 . C2 4_556 120.9(2) yes
C3 . C4 . H41 . 119.6 no
C2 4_556 C4 . H41 . 119.5 no
Sc1 . O3 . C5 . 148.39(17) yes
O3 . C5 . O3 18_556 124.7(3) yes
O3 . C5 . C6 . 117.63(14) yes
O3 18_556 C5 . C6 . 117.63(14) yes
C5 . C6 . C7 18_556 120.12(17) yes
C5 . C6 . C7 . 120.12(17) yes
C7 18_556 C6 . C7 . 119.8(3) yes
C7 10_566 C7 . C6 . 120.05(18) yes
C7 10_566 C7 . H71 . 119.9 no
C6 . C7 . H71 . 120.1 no


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
# looking for PLATON_SQD.SQF 

# SQUEEZE RESULTS (Version = 290617) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.042 0.039 0.036 2186 272 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_np-800bar
_database_code_depnum_ccdc_archive 'CCDC 2202177'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2022-08-18 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;

_audit_creation_date             2017-08-02
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'xcalibur in C:\frames\Diamond\S At 17:43 on '
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H6 O6 Sc1, 0.53(C5 H12)'

# Given Formula = C12 H6 O6 Sc1 
# Dc =      1.24 Fooo =   2352.00 Mu =      4.87 M =    291.13
# Found Formula = C12 H6 O6 Sc1 
# Dc =      1.24 FOOO =   2352.00 Mu =      4.87 M =    291.13

_chemical_formula_sum            'C14.6 H12.4 O6 Sc1'
_chemical_compound_source        ?
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         80000

#end of refcif 
_cell_length_a                   8.7604(3)
_cell_length_b                   20.7351(5)
_cell_length_c                   34.3174(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6233.7(3)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,y+1/2,z+1/2
-x,-y+1/2,-z+1/2
x+1/2,y,z+1/2
-x+1/2,-y,-z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y+1/4,z+1/4
x,-y+1/4,-z+1/4
-x,y+3/4,z+3/4
x,-y+3/4,-z+3/4
-x+1/2,y+1/4,z+3/4
x+1/2,-y+1/4,-z+3/4
-x+1/2,y+3/4,z+1/4
x+1/2,-y+3/4,-z+1/4
x+1/4,-y,z+1/4
-x+1/4,y,-z+1/4
x+1/4,-y+1/2,z+3/4
-x+1/4,y+1/2,-z+3/4
x+3/4,-y,z+3/4
-x+3/4,y,-z+3/4
x+3/4,-y+1/2,z+1/4
-x+3/4,y+1/2,-z+1/4
-x+1/4,-y+3/4,z+1/2
x+1/4,y+3/4,-z+1/2
-x+1/4,-y+5/4,z+1
x+1/4,y+5/4,-z+1
-x+3/4,-y+3/4,z+1
x+3/4,y+3/4,-z+1
-x+3/4,-y+5/4,z+1/2
x+3/4,y+5/4,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Sc 0.2436 0.3510 9.1890 9.0213 7.3679 0.5729 1.6409 136.1080 1.4680 51.3531
1.3329 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0028 0.0015 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0101 0.0057 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            16
_chemical_formula_weight         291.13


_cell_measurement_reflns_used    5687
_cell_measurement_theta_min      2
_cell_measurement_theta_max      29
_cell_measurement_temperature    298
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2352
_exptl_absorpt_coefficient_mu    0.449

# Sheldrick geometric approximatio 0.91 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  'Pilatus 300K'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.68890
_diffrn_radiation_type           synchrotron
_diffrn_source_type              'Diamond Light Source I19'
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14835
_reflns_number_total             2386
_diffrn_reflns_av_R_equivalents  0.069
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 2386 
# Theoretical number of reflections is about 4764 


_diffrn_reflns_theta_min         2.225
_diffrn_reflns_theta_max         29.491
_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        29.491
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       48
_reflns_limit_h_min              0
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              29
_reflns_limit_l_min              0
_reflns_limit_l_max              48

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.39
_refine_diff_density_max         0.47


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         2378
_refine_ls_number_restraints     61
_refine_ls_number_parameters     97
_oxford_refine_ls_R_factor_ref   0.0448
_refine_ls_wR_factor_ref         0.1074
_refine_ls_goodness_of_fit_ref   0.9720
_refine_ls_shift/su_max          0.0083392
_refine_ls_shift/su_mean         0.0001510


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        2378
_refine_ls_R_factor_all          0.0448
_refine_ls_wR_factor_all         0.1074

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2014
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_gt          0.1033


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.07P)² +11.32P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Sc1 Sc 0.3750 0.3750 0.635746(9) 0.0138 1.0000 Uani S T . . . .
O1 O 0.24105(12) 0.33335(6) 0.67960(3) 0.0344 1.0000 Uani . . . . . .
C1 C 0.10186(16) 0.32020(8) 0.68247(4) 0.0273 1.0000 Uani . . . . . .
O2 O 0.00431(13) 0.33448(7) 0.65745(4) 0.0414 1.0000 Uani . . . . . .
C2 C 0.04947(18) 0.28428(9) 0.71764(5) 0.0366 1.0000 Uani . . . . . .
C3 C 0.1533(2) 0.26455(13) 0.74565(6) 0.0542 1.0000 Uani . . . . . .
C4 C 0.10374(19) 0.23030(12) 0.77789(6) 0.0521 1.0000 Uani . . . . . .
O3 O 0.24370(14) 0.45825(5) 0.63573(5) 0.0440 1.0000 Uani . . . . . .
C5 C 0.1250 0.48623(9) 0.6250 0.0267 1.0000 Uani DS T . . . .
C6 C 0.1250 0.55806(9) 0.6250 0.0332 1.0000 Uani DS TU . . . .
C70 C 0.2413(5) 0.5906(2) 0.64141(15) 0.1081 0.5000 Uani D U . . . .
C71 C 0.2404(5) 0.5927(2) 0.60896(15) 0.1071 0.5000 Uani D U . . . .
H31 H 0.2583 0.2749 0.7429 0.0665 1.0000 Uiso R . . . . .
H41 H 0.1753 0.2164 0.7969 0.0628 1.0000 Uiso R . . . . .
H701 H 0.3202 0.5679 0.6546 0.1177 0.5000 Uiso R . . . . .
H711 H 0.3174 0.5699 0.5959 0.1170 0.5000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.733(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sc1 . O1 29_554 2.0948(11) yes
Sc1 . O3 29_554 2.0743(11) yes
Sc1 . O2 16_556 2.0462(11) yes
Sc1 . O2 18_556 2.0462(11) yes
Sc1 . O1 . 2.0948(11) yes
Sc1 . O3 . 2.0743(11) yes
O1 . C1 . 1.2534(17) yes
C1 . O2 . 1.2471(17) yes
C1 . C2 . 1.4904(19) yes
C2 . C4 4_556 1.384(2) yes
C2 . C3 . 1.385(2) yes
C3 . C4 . 1.385(2) yes
C3 . H31 . 0.950 no
C4 . H41 . 0.950 no
O3 . C5 . 1.2464(14) yes
C5 . C6 . 1.489(3) yes
C6 . C71 18_556 1.357(4) yes
C6 . C70 18_556 1.345(4) yes
C6 . C70 . 1.345(4) yes
C6 . C71 . 1.357(4) yes
C70 . C71 10_566 1.383(4) yes
C70 . C70 10_566 1.818(9) yes
C70 . C71 . 1.115(7) yes
C70 . H701 . 0.950 no
C71 . C71 10_566 1.733(9) yes
C71 . H711 . 0.938 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 29_554 Sc1 . O3 29_554 91.87(6) yes
O1 29_554 Sc1 . O2 16_556 92.36(5) yes
O3 29_554 Sc1 . O2 16_556 91.98(5) yes
O1 29_554 Sc1 . O2 18_556 179.48(5) yes
O3 29_554 Sc1 . O2 18_556 88.00(6) yes
O2 16_556 Sc1 . O2 18_556 87.15(8) yes
O1 29_554 Sc1 . O1 . 88.14(7) yes
O3 29_554 Sc1 . O1 . 88.15(5) yes
O2 16_556 Sc1 . O1 . 179.48(5) yes
O2 18_556 Sc1 . O1 . 92.36(5) yes
O1 29_554 Sc1 . O3 . 88.15(5) yes
O3 29_554 Sc1 . O3 . 179.98(9) yes
O2 16_556 Sc1 . O3 . 88.00(6) yes
O2 18_556 Sc1 . O3 . 91.98(5) yes
O1 . Sc1 . O3 . 91.87(6) yes
Sc1 . O1 . C1 . 133.72(10) yes
O1 . C1 . O2 . 124.12(13) yes
O1 . C1 . C2 . 118.16(13) yes
O2 . C1 . C2 . 117.71(13) yes
Sc1 16_456 O2 . C1 . 167.34(12) yes
C1 . C2 . C4 4_556 119.83(13) yes
C1 . C2 . C3 . 120.49(13) yes
C4 4_556 C2 . C3 . 119.68(13) yes
C2 . C3 . C4 . 120.03(15) yes
C2 . C3 . H31 . 120.0 no
C4 . C3 . H31 . 120.0 no
C3 . C4 . C2 4_556 120.30(15) yes
C3 . C4 . H41 . 119.9 no
C2 4_556 C4 . H41 . 119.8 no
Sc1 . O3 . C5 . 148.22(11) yes
O3 . C5 . O3 18_556 124.52(18) yes
O3 . C5 . C6 . 117.74(9) yes
O3 18_556 C5 . C6 . 117.74(9) yes
C5 . C6 . C71 18_556 121.98(19) yes
C5 . C6 . C70 18_556 120.07(19) yes
C71 18_556 C6 . C70 18_556 48.7(3) yes
C5 . C6 . C70 . 120.07(19) yes
C71 18_556 C6 . C70 . 97.4(3) yes
C70 18_556 C6 . C70 . 119.9(4) yes
C5 . C6 . C71 . 121.98(19) yes
C71 18_556 C6 . C71 . 116.0(4) yes
C70 18_556 C6 . C71 . 97.4(3) yes
C70 . C6 . C71 . 48.7(3) yes
C71 10_566 C70 . C6 . 119.5(4) yes
C71 10_566 C70 . C70 10_566 37.7(3) yes
C6 . C70 . C70 10_566 97.7(3) yes
C71 10_566 C70 . C71 . 87.2(5) yes
C6 . C70 . C71 . 66.2(3) yes
C70 10_566 C70 . C71 . 49.4(3) yes
C71 10_566 C70 . H701 . 120.2 no
C6 . C70 . H701 . 120.1 no
C70 10_566 C70 . H701 . 133.1 no
C71 . C70 . H701 . 120.0 no
C70 10_566 C71 . C6 . 122.5(4) yes
C70 10_566 C71 . C71 10_566 40.0(3) yes
C6 . C71 . C71 10_566 98.7(3) yes
C70 10_566 C71 . C70 . 92.8(5) yes
C6 . C71 . C70 . 65.1(3) yes
C71 10_566 C71 . C70 . 52.9(4) yes
C70 10_566 C71 . H711 . 119.7 no
C6 . C71 . H711 . 117.6 no
C71 10_566 C71 . H711 . 133.9 no
C70 . C71 . H711 . 116.9 no


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
# looking for PLATON_SQD.SQF 

# SQUEEZE RESULTS (Version = 290617) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.041 0.041 0.039 1969 356 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
