# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_A
_database_code_depnum_ccdc_archive 'CCDC 1975688'
loop_
_audit_author_name
_audit_author_address
'Ruling Tang'
;ShanghaiTech University
China
;
_audit_update_record             
;
2020-01-06 deposited with the CCDC.	2022-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B2 F2 O5 Sc2'
_chemical_formula_weight         229.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_H-M_alt        'P b a m'
_space_group_name_Hall           '-P 2 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'

_cell_length_a                   9.6666(12)
_cell_length_b                   14.199(2)
_cell_length_c                   4.0395(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     554.43(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    987
_cell_measurement_theta_min      4.7840
_cell_measurement_theta_max      28.2090

_exptl_crystal_description       bulk
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.750
_exptl_crystal_F_000             440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    2.452
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.26958
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   CCD
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3502
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         3.561
_diffrn_reflns_theta_max         25.325
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             581
_reflns_number_gt                501
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0412P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         581
_refine_ls_number_parameters     67
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0787
_refine_ls_wR_factor_gt          0.0745
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.03181(8) 0.11828(5) 0.5000 0.0095(3) Uani 1 2 d S T P . .
Sc2 Sc 0.43639(8) 0.10942(5) 0.5000 0.0086(3) Uani 1 2 d S T P . .
F1 F 0.0195(3) 0.1266(2) 0.0000 0.0317(8) Uani 1 2 d S T P . .
F2 F 0.4326(3) 0.11009(19) 0.0000 0.0296(7) Uani 1 2 d S T P . .
O1 O 0.3741(3) -0.03375(19) 0.5000 0.0154(7) Uani 1 2 d S T P . .
O2 O 0.1278(3) -0.0121(2) 0.5000 0.0166(7) Uani 1 2 d S T P . .
O3 O -0.2090(3) 0.1622(2) 0.5000 0.0201(7) Uani 1 2 d S T P . .
O4 O 0.2435(3) 0.1704(2) 0.5000 0.0180(7) Uani 1 2 d S T P . .
O5 O 0.5558(3) 0.2285(2) 0.5000 0.0181(7) Uani 1 2 d S T P . .
B1 B 0.2437(5) -0.0651(4) 0.5000 0.0137(10) Uani 1 2 d S T P . .
B2 B 0.1970(6) 0.2617(4) 0.5000 0.0212(12) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 F1 2.0267(4) . ?
Sc1 F1 2.0267(4) 1_556 ?
Sc1 O2 2.071(3) . ?
Sc1 O2 2.157(3) 5_556 ?
Sc1 O4 2.177(3) . ?
Sc1 O5 2.188(3) 7_565 ?
Sc1 O3 2.410(3) . ?
Sc1 B2 2.588(5) . ?
Sc1 B1 2.768(5) 5_556 ?
Sc1 Sc1 3.4147(16) 5_556 ?
Sc2 F2 2.0201(3) . ?
Sc2 F2 2.0201(3) 1_556 ?
Sc2 O5 2.047(3) . ?
Sc2 O4 2.056(3) . ?
Sc2 O1 2.120(3) . ?
Sc2 O1 2.124(3) 5_656 ?
Sc2 Sc2 3.3419(15) 5_656 ?
F1 Sc1 2.0267(4) 1_554 ?
F2 Sc2 2.0201(3) 1_554 ?
O1 B1 1.337(6) . ?
O1 Sc2 2.124(3) 5_656 ?
O2 B1 1.350(6) . ?
O2 Sc1 2.157(3) 5_556 ?
O3 B2 1.412(6) 7_565 ?
O3 B1 1.418(6) 5_556 ?
O4 B2 1.372(6) . ?
O5 B2 1.372(6) 7_665 ?
O5 Sc1 2.188(3) 7_665 ?
B1 O3 1.418(6) 5_556 ?
B1 Sc1 2.768(5) 5_556 ?
B2 O5 1.372(6) 7_565 ?
B2 O3 1.412(6) 7_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Sc1 F1 170.51(18) . 1_556 ?
F1 Sc1 O2 94.50(9) . . ?
F1 Sc1 O2 94.50(9) 1_556 . ?
F1 Sc1 O2 89.93(9) . 5_556 ?
F1 Sc1 O2 89.93(9) 1_556 5_556 ?
O2 Sc1 O2 72.29(13) . 5_556 ?
F1 Sc1 O4 92.02(9) . . ?
F1 Sc1 O4 92.02(9) 1_556 . ?
O2 Sc1 O4 83.27(12) . . ?
O2 Sc1 O4 155.56(13) 5_556 . ?
F1 Sc1 O5 87.03(8) . 7_565 ?
F1 Sc1 O5 87.03(8) 1_556 7_565 ?
O2 Sc1 O5 147.29(12) . 7_565 ?
O2 Sc1 O5 140.41(11) 5_556 7_565 ?
O4 Sc1 O5 64.02(12) . 7_565 ?
F1 Sc1 O3 85.89(9) . . ?
F1 Sc1 O3 85.89(9) 1_556 . ?
O2 Sc1 O3 131.61(11) . . ?
O2 Sc1 O3 59.32(10) 5_556 . ?
O4 Sc1 O3 145.12(12) . . ?
O5 Sc1 O3 81.10(11) 7_565 . ?
F1 Sc1 B2 89.44(9) . . ?
F1 Sc1 B2 89.44(9) 1_556 . ?
O2 Sc1 B2 115.28(15) . . ?
O2 Sc1 B2 172.43(15) 5_556 . ?
O4 Sc1 B2 32.01(15) . . ?
O5 Sc1 B2 32.02(14) 7_565 . ?
O3 Sc1 B2 113.11(15) . . ?
F1 Sc1 B1 87.68(9) . 5_556 ?
F1 Sc1 B1 87.68(9) 1_556 5_556 ?
O2 Sc1 B1 100.80(13) . 5_556 ?
O2 Sc1 B1 28.51(13) 5_556 5_556 ?
O4 Sc1 B1 175.93(14) . 5_556 ?
O5 Sc1 B1 111.91(13) 7_565 5_556 ?
O3 Sc1 B1 30.81(14) . 5_556 ?
B2 Sc1 B1 143.92(16) . 5_556 ?
F1 Sc1 Sc1 92.68(8) . 5_556 ?
F1 Sc1 Sc1 92.68(8) 1_556 5_556 ?
O2 Sc1 Sc1 36.99(8) . 5_556 ?
O2 Sc1 Sc1 35.30(8) 5_556 5_556 ?
O4 Sc1 Sc1 120.26(9) . 5_556 ?
O5 Sc1 Sc1 175.71(9) 7_565 5_556 ?
O3 Sc1 Sc1 94.61(8) . 5_556 ?
B2 Sc1 Sc1 152.27(13) . 5_556 ?
B1 Sc1 Sc1 63.81(11) 5_556 5_556 ?
F2 Sc2 F2 177.87(18) . 1_556 ?
F2 Sc2 O5 90.36(8) . . ?
F2 Sc2 O5 90.36(8) 1_556 . ?
F2 Sc2 O4 88.95(9) . . ?
F2 Sc2 O4 88.95(9) 1_556 . ?
O5 Sc2 O4 99.40(13) . . ?
F2 Sc2 O1 89.97(8) . . ?
F2 Sc2 O1 89.96(8) 1_556 . ?
O5 Sc2 O1 162.18(12) . . ?
O4 Sc2 O1 98.42(12) . . ?
F2 Sc2 O1 91.03(8) . 5_656 ?
F2 Sc2 O1 91.03(8) 1_556 5_656 ?
O5 Sc2 O1 86.07(12) . 5_656 ?
O4 Sc2 O1 174.53(12) . 5_656 ?
O1 Sc2 O1 76.11(12) . 5_656 ?
F2 Sc2 Sc2 90.63(8) . 5_656 ?
F2 Sc2 Sc2 90.63(8) 1_556 5_656 ?
O5 Sc2 Sc2 124.08(9) . 5_656 ?
O4 Sc2 Sc2 136.52(10) . 5_656 ?
O1 Sc2 Sc2 38.09(8) . 5_656 ?
O1 Sc2 Sc2 38.02(8) 5_656 5_656 ?
Sc1 F1 Sc1 170.51(18) . 1_554 ?
Sc2 F2 Sc2 177.87(18) 1_554 . ?
B1 O1 Sc2 126.0(3) . . ?
B1 O1 Sc2 130.1(3) . 5_656 ?
Sc2 O1 Sc2 103.89(12) . 5_656 ?
B1 O2 Sc1 150.5(3) . . ?
B1 O2 Sc1 101.8(3) . 5_556 ?
Sc1 O2 Sc1 107.71(13) . 5_556 ?
B2 O3 B1 126.2(4) 7_565 5_556 ?
B2 O3 Sc1 145.0(3) 7_565 . ?
B1 O3 Sc1 88.7(2) 5_556 . ?
B2 O4 Sc2 134.1(3) . . ?
B2 O4 Sc1 90.8(3) . . ?
Sc2 O4 Sc1 135.19(17) . . ?
B2 O5 Sc2 130.1(3) 7_665 . ?
B2 O5 Sc1 90.3(3) 7_665 7_665 ?
Sc2 O5 Sc1 139.59(16) . 7_665 ?
O1 B1 O2 126.6(4) . . ?
O1 B1 O3 123.2(4) . 5_556 ?
O2 B1 O3 110.2(4) . 5_556 ?
O1 B1 Sc1 176.3(3) . 5_556 ?
O2 B1 Sc1 49.7(2) . 5_556 ?
O3 B1 Sc1 60.5(2) 5_556 5_556 ?
O4 B2 O5 114.9(4) . 7_565 ?
O4 B2 O3 120.8(4) . 7_665 ?
O5 B2 O3 124.2(4) 7_565 7_665 ?
O4 B2 Sc1 57.2(2) . . ?
O5 B2 Sc1 57.7(2) 7_565 . ?
O3 B2 Sc1 178.0(4) 7_665 . ?

_refine_diff_density_max         0.571
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.115

_shelxl_version_number           2014-3

