# 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_250k
_database_code_depnum_ccdc_archive 'CCDC 2191452'
loop_
_audit_author_name
_audit_author_address
'Strontium Squarate Trihydrate '
;Shandong University of Science and Technology
China
;
_audit_update_record             
;
2022-07-20 deposited with the CCDC.	2022-11-23 downloaded from the CCDC.
;
_audit_creation_date             2022-07-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C16 H20 O28 Sr4)'
_chemical_formula_sum            'C4 H5 O7 Sr'
_chemical_formula_weight         252.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Sr4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.0648(7)
_cell_length_b                   6.5462(3)
_cell_length_c                   8.5022(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.517(6)
_cell_angle_gamma                90
_cell_volume                     719.12(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2151
_cell_measurement_temperature    249.99(10)
_cell_measurement_theta_max      30.0110
_cell_measurement_theta_min      4.3560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.496
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3470
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.632
_diffrn_reflns_theta_min         4.113
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      249.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00 -17.00   0.50    2.00    --    0.10 -80.00 122.00   76
  2  ω    -60.00 -15.00   0.50    2.00    --    0.10 -82.00-120.00   90
  3  ω    -63.00  25.00   0.50    2.00    --    0.10 -82.00 -30.00  176
  4  ω    -22.00  27.00   0.50    2.00    --    0.10 -82.00  60.00   98
  5  ω     -7.00  18.00   0.50    2.00    --    0.10 -82.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0279994000
_diffrn_orient_matrix_UB_12      -0.0922664000
_diffrn_orient_matrix_UB_13      -0.0164290000
_diffrn_orient_matrix_UB_21      0.0183098000
_diffrn_orient_matrix_UB_22      -0.0072060000
_diffrn_orient_matrix_UB_23      -0.0742857000
_diffrn_orient_matrix_UB_31      0.0435346000
_diffrn_orient_matrix_UB_32      -0.0563247000
_diffrn_orient_matrix_UB_33      0.0364343000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                869
_reflns_number_total             902
_reflns_odcompleteness_completeness 99.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.806
_refine_diff_density_min         -2.346
_refine_diff_density_rms         0.306
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         902
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.334
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0587P)²+0.9338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0949
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H1(0.5)
3.a Rotating group:
 O2(H2A,H2B), O1(H1)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Sr1 Sr 0.500000 0.01301(5) 0.250000 0.00485(18) Uani 1 2 d DS T P . .
O2 O 0.62240(17) -0.2792(4) 0.3988(3) 0.0149(5) Uani 1 1 d . . . . .
H2A H 0.633150 -0.259849 0.505151 0.022 Uiso 1 1 d GR . . . .
H2B H 0.687084 -0.272541 0.373996 0.022 Uiso 1 1 d GR . . . .
O3 O 0.41367(15) 0.1524(3) -0.0340(2) 0.0096(4) Uani 1 1 d . . . . .
C1 C 0.3233(2) 0.2069(4) -0.0191(3) 0.0063(5) Uani 1 1 d . . . . .
O4 O 0.29710(18) 0.1659(4) 0.2623(3) 0.0155(5) Uani 1 1 d . . . . .
C2 C 0.2695(2) 0.2145(4) 0.1197(3) 0.0074(5) Uani 1 1 d . . . . .
O1 O 0.500000 0.4020(6) 0.250000 0.068(2) Uani 1 2 d DS T P . .
H1 H 0.453864 0.458643 0.166492 0.102 Uiso 0.5 1 d GR . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sr1 0.0049(2) 0.0058(2) 0.0038(3) 0.000 0.00029(16) 0.000
O2 0.0120(11) 0.0203(12) 0.0123(10) -0.0003(9) 0.0014(8) 0.0046(9)
O3 0.0038(9) 0.0169(11) 0.0082(10) -0.0010(8) 0.0010(8) 0.0038(8)
C1 0.0050(12) 0.0073(13) 0.0062(12) 0.0005(10) -0.0007(10) 0.0016(9)
O4 0.0125(11) 0.0278(13) 0.0063(10) 0.0053(9) 0.0013(8) 0.0087(9)
C2 0.0062(12) 0.0098(14) 0.0061(12) -0.0004(10) 0.0006(10) 0.0030(9)
O1 0.070(4) 0.0085(19) 0.102(5) 0.000 -0.067(4) 0.000

_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
Sr1 O2 2.686(2) . ?
Sr1 O2 2.686(2) 2_655 ?
Sr1 O3 2.536(2) 5_655 ?
Sr1 O3 2.536(2) 6_556 ?
Sr1 O3 2.670(2) 2_655 ?
Sr1 O3 2.670(2) . ?
Sr1 C1 3.257(3) 2_655 ?
Sr1 C1 3.257(3) . ?
Sr1 O4 2.850(2) . ?
Sr1 O4 2.850(2) 2_655 ?
Sr1 C2 3.324(3) 2_655 ?
Sr1 O1 2.546(4) . ?
O3 C1 1.257(3) . ?
C1 C2 1.469(4) 7 ?
C1 C2 1.461(4) . ?
O4 C2 1.254(4) . ?

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
O2 Sr1 O2 89.21(10) 2_655 . ?
O2 Sr1 C1 156.75(7) . . ?
O2 Sr1 C1 156.75(7) 2_655 2_655 ?
O2 Sr1 C1 68.66(7) . 2_655 ?
O2 Sr1 C1 68.66(7) 2_655 . ?
O2 Sr1 O4 77.02(7) 2_655 . ?
O2 Sr1 O4 136.45(7) 2_655 2_655 ?
O2 Sr1 O4 136.45(7) . . ?
O2 Sr1 O4 77.02(7) . 2_655 ?
O2 Sr1 C2 71.27(7) . 2_655 ?
O2 Sr1 C2 152.40(7) 2_655 2_655 ?
O3 Sr1 O2 74.91(7) 6_556 2_655 ?
O3 Sr1 O2 74.91(7) 5_655 . ?
O3 Sr1 O2 71.04(7) . 2_655 ?
O3 Sr1 O2 144.25(7) 2_655 2_655 ?
O3 Sr1 O2 69.66(7) 6_556 . ?
O3 Sr1 O2 71.04(7) 2_655 . ?
O3 Sr1 O2 144.25(7) . . ?
O3 Sr1 O2 69.66(7) 5_655 2_655 ?
O3 Sr1 O3 129.44(10) 5_655 6_556 ?
O3 Sr1 O3 70.41(7) 5_655 . ?
O3 Sr1 O3 140.02(10) 2_655 . ?
O3 Sr1 O3 128.85(8) 5_655 2_655 ?
O3 Sr1 O3 70.40(7) 6_556 2_655 ?
O3 Sr1 O3 128.85(8) 6_556 . ?
O3 Sr1 C1 131.49(7) . 2_655 ?
O3 Sr1 C1 21.73(6) . . ?
O3 Sr1 C1 131.49(7) 2_655 . ?
O3 Sr1 C1 90.15(7) 5_655 . ?
O3 Sr1 C1 90.15(7) 6_556 2_655 ?
O3 Sr1 C1 109.28(7) 6_556 . ?
O3 Sr1 C1 109.28(7) 5_655 2_655 ?
O3 Sr1 C1 21.73(6) 2_655 2_655 ?
O3 Sr1 O4 66.90(6) 6_556 . ?
O3 Sr1 O4 69.05(6) 2_655 2_655 ?
O3 Sr1 O4 133.82(6) 6_556 2_655 ?
O3 Sr1 O4 96.74(6) 2_655 . ?
O3 Sr1 O4 96.74(6) . 2_655 ?
O3 Sr1 O4 69.05(6) . . ?
O3 Sr1 O4 133.82(6) 5_655 . ?
O3 Sr1 O4 66.90(6) 5_655 2_655 ?
O3 Sr1 C2 113.97(7) . 2_655 ?
O3 Sr1 C2 47.34(6) 2_655 2_655 ?
O3 Sr1 C2 113.97(7) 6_556 2_655 ?
O3 Sr1 C2 86.14(7) 5_655 2_655 ?
O3 Sr1 O1 115.28(5) 5_655 . ?
O3 Sr1 O1 115.28(5) 6_556 . ?
C1 Sr1 C1 134.13(10) 2_655 . ?
C1 Sr1 C2 126.32(7) . 2_655 ?
C1 Sr1 C2 25.63(7) 2_655 2_655 ?
O4 Sr1 C1 113.80(7) 2_655 . ?
O4 Sr1 C1 47.36(6) . . ?
O4 Sr1 C1 113.81(7) . 2_655 ?
O4 Sr1 C1 47.36(6) 2_655 2_655 ?
O4 Sr1 O4 138.87(11) 2_655 . ?
O4 Sr1 C2 130.55(7) . 2_655 ?
O4 Sr1 C2 21.73(6) 2_655 2_655 ?
O1 Sr1 O2 135.39(5) . 2_655 ?
O1 Sr1 O2 135.39(5) . . ?
O1 Sr1 O3 70.01(5) . . ?
O1 Sr1 O3 70.01(5) . 2_655 ?
O1 Sr1 C1 67.06(5) . 2_655 ?
O1 Sr1 C1 67.06(5) . . ?
O1 Sr1 O4 69.43(5) . 2_655 ?
O1 Sr1 O4 69.43(5) . . ?
O1 Sr1 C2 66.62(5) . 2_655 ?
Sr1 O3 Sr1 109.59(7) 5_655 . ?
C1 O3 Sr1 106.44(17) . . ?
C1 O3 Sr1 135.97(19) . 5_655 ?
O3 C1 Sr1 51.83(14) . . ?
O3 C1 C2 138.3(3) . 7 ?
O3 C1 C2 131.5(3) . . ?
C2 C1 Sr1 169.5(2) 7 . ?
C2 C1 Sr1 79.75(16) . . ?
C2 C1 C2 90.2(2) . 7 ?
C2 O4 Sr1 100.95(17) . . ?
C1 C2 Sr1 74.61(16) . . ?
C1 C2 Sr1 164.08(19) 7 . ?
C1 C2 C1 89.8(2) . 7 ?
O4 C2 Sr1 57.32(15) . . ?
O4 C2 C1 131.9(3) . . ?
O4 C2 C1 138.3(3) . 7 ?

_shelx_res_file                  
;
TITL 250 K in C2/c #15
    250k.res
    created by SHELXL-2016/6 at 19:57:05 on 19-Jul-2022
REM reset to C2/c #15
CELL 0.71073 13.064761 6.546164 8.502191 90 98.5168 90
ZERR 4 0.000704 0.000315 0.000454 0 0.0056 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C H O Sr
UNIT 16 20 28 4

L.S. 4 0 0
PLAN  5
BOND
fmap 2 53
acta NOHKL
REM <olex2.extras>
REM <HklSrc "%.\\250%20K.hkl">
REM </olex2.extras>

WGHT    0.058700    0.933800
FVAR       1.08517
SR1   4    0.500000    0.013009    0.250000    10.50000    0.00489    0.00576 =
         0.00379    0.00000    0.00029    0.00000
O2    3    0.622396   -0.279164    0.398842    11.00000    0.01197    0.02027 =
         0.01233   -0.00026    0.00136    0.00455
AFIX   7
H2A   2    0.633150   -0.259849    0.505151    11.00000   -1.50000
H2B   2    0.687084   -0.272541    0.373996    11.00000   -1.50000
AFIX   0
O3    3    0.413672    0.152424   -0.033987    11.00000    0.00376    0.01693 =
         0.00818   -0.00101    0.00098    0.00376
C1    1    0.323319    0.206911   -0.019088    11.00000    0.00496    0.00729 =
         0.00624    0.00055   -0.00074    0.00159
O4    3    0.297097    0.165945    0.262286    11.00000    0.01250    0.02779 =
         0.00630    0.00527    0.00134    0.00871
C2    1    0.269457    0.214535    0.119687    11.00000    0.00616    0.00980 =
         0.00613   -0.00036    0.00063    0.00300
O1    3    0.500000    0.402013    0.250000    10.50000    0.06953    0.00850 =
         0.10246    0.00000   -0.06684    0.00000
AFIX   7
H1    2    0.453864    0.458643    0.166492    10.50000   -1.50000
AFIX   0
HKLF 4




REM  250 K in C2/c #15
REM R1 =  0.0377 for     869 Fo > 4sig(Fo)  and  0.0389 for all     902 data
REM     58 parameters refined using      0 restraints

END

WGHT      0.0587      0.9342

REM Highest difference peak  0.806,  deepest hole -2.346,  1-sigma level  0.306
Q1    1   0.5375  0.1821  0.3332  11.00000  0.05    0.81
Q2    1   0.5343 -0.1654  0.3431  11.00000  0.05    0.75
Q3    1   0.3583  0.3011 -0.1744  11.00000  0.05    0.65
Q4    1   0.5586 -0.2175  0.6467  11.00000  0.05    0.60
Q5    1   0.5080  0.2423 -0.0752  11.00000  0.05    0.58
;
_shelx_res_checksum              90360
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.482
_oxdiff_exptl_absorpt_empirical_full_min 0.748
####################################################################### 
# 
# 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_200k
_database_code_depnum_ccdc_archive 'CCDC 2191454'
loop_
_audit_author_name
_audit_author_address
'Strontium Squarate Trihydrate '
;Shandong University of Science and Technology
China
;
_audit_update_record             
;
2022-07-20 deposited with the CCDC.	2022-11-23 downloaded from the CCDC.
;
_audit_creation_date             2022-07-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C16 H20 O28 Sr4)'
_chemical_formula_sum            'C4 H6 O7 Sr'
_chemical_formula_weight         253.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Sr4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.0654(7)
_cell_length_b                   6.5263(3)
_cell_length_c                   8.4886(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.531(6)
_cell_angle_gamma                90
_cell_volume                     715.81(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2162
_cell_measurement_temperature    199.96(10)
_cell_measurement_theta_max      29.9150
_cell_measurement_theta_min      4.1250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.531
_exptl_absorpt_correction_T_max  0.05204
_exptl_absorpt_correction_T_min  0.02771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3513
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.662
_diffrn_reflns_theta_min         4.122
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.96(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00 -19.00   0.50    1.71    --    0.10 -79.00 122.00   98
  2  ω    -41.00 -15.00   0.50    1.71    --    0.10 -82.00-120.00   52
  3  ω    -63.00  27.00   0.50    1.71    --    0.10 -82.00 -30.00  180
  4  ω    -18.00  30.00   0.50    1.71    --    0.10 -82.00  60.00   96
  5  ω    -17.00  18.00   0.50    1.71    --    0.10 -82.00-180.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0280982000
_diffrn_orient_matrix_UB_12      -0.0925085000
_diffrn_orient_matrix_UB_13      0.0160766000
_diffrn_orient_matrix_UB_21      -0.0179779000
_diffrn_orient_matrix_UB_22      -0.0074698000
_diffrn_orient_matrix_UB_23      0.0746275000
_diffrn_orient_matrix_UB_31      -0.0436050000
_diffrn_orient_matrix_UB_32      -0.0565458000
_diffrn_orient_matrix_UB_33      -0.0362101000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                875
_reflns_number_total             911
_reflns_odcompleteness_completeness 99.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.685
_refine_diff_density_min         -2.051
_refine_diff_density_rms         0.279
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         911
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.348
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0587P)²+0.6214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0940
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H1(0.5)
3.a Rotating group:
 O2(H2A,H2B), O1(H1)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Sr1 Sr 0.500000 0.01322(5) 0.250000 0.01082(18) Uani 1 2 d DS T P . .
O2 O 0.62240(17) -0.2788(3) 0.3991(3) 0.0191(5) Uani 1 1 d . . . . .
H2A H 0.633792 -0.258639 0.505240 0.029 Uiso 1 1 d GR . . . .
H2B H 0.686894 -0.273094 0.373343 0.029 Uiso 1 1 d GR . . . .
O3 O 0.41379(15) 0.1534(3) -0.0340(2) 0.0148(4) Uani 1 1 d . . . . .
C1 C 0.3235(2) 0.2076(4) -0.0192(3) 0.0125(5) Uani 1 1 d . . . . .
O4 O 0.29727(17) 0.1656(4) 0.2631(2) 0.0198(5) Uani 1 1 d . . . . .
C2 C 0.2694(2) 0.2145(4) 0.1196(3) 0.0128(5) Uani 1 1 d . . . . .
O1 O 0.500000 0.4029(6) 0.250000 0.0640(18) Uani 1 2 d DS T P . .
H1 H 0.445204 0.459308 0.180373 0.096 Uiso 0.5 1 d GR . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sr1 0.0111(2) 0.0113(2) 0.0098(2) 0.000 0.00078(16) 0.000
O2 0.0165(10) 0.0239(11) 0.0168(10) -0.0001(8) 0.0022(8) 0.0045(8)
O3 0.0106(9) 0.0207(10) 0.0132(9) -0.0004(8) 0.0019(7) 0.0027(7)
C1 0.0118(12) 0.0125(12) 0.0125(12) -0.0008(9) -0.0002(10) 0.0006(9)
O4 0.0181(10) 0.0298(12) 0.0114(9) 0.0041(8) 0.0020(8) 0.0064(9)
C2 0.0113(12) 0.0137(13) 0.0127(12) -0.0001(9) 0.0001(10) 0.0020(9)
O1 0.066(3) 0.0157(19) 0.090(4) 0.000 -0.056(3) 0.000

_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
Sr1 O2 2.682(2) . ?
Sr1 O2 2.682(2) 2_655 ?
Sr1 O3 2.535(2) 5_655 ?
Sr1 O3 2.535(2) 6_556 ?
Sr1 O3 2.667(2) . ?
Sr1 O3 2.667(2) 2_655 ?
Sr1 C1 3.254(3) . ?
Sr1 C1 3.254(3) 2_655 ?
Sr1 O4 2.847(2) . ?
Sr1 O4 2.847(2) 2_655 ?
Sr1 C2 3.323(3) 2_655 ?
Sr1 O1 2.543(4) . ?
O3 C1 1.256(3) . ?
C1 C2 1.466(4) 7 ?
C1 C2 1.462(4) . ?
O4 C2 1.259(4) . ?

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
O2 Sr1 O2 89.41(10) 2_655 . ?
O2 Sr1 C1 68.57(7) . 2_655 ?
O2 Sr1 C1 68.58(7) 2_655 . ?
O2 Sr1 C1 156.85(7) . . ?
O2 Sr1 C1 156.85(7) 2_655 2_655 ?
O2 Sr1 O4 76.91(7) 2_655 . ?
O2 Sr1 O4 136.30(6) 2_655 2_655 ?
O2 Sr1 O4 136.30(6) . . ?
O2 Sr1 O4 76.91(7) . 2_655 ?
O2 Sr1 C2 71.10(7) . 2_655 ?
O2 Sr1 C2 152.38(7) 2_655 2_655 ?
O3 Sr1 O2 74.84(6) 6_556 2_655 ?
O3 Sr1 O2 74.84(6) 5_655 . ?
O3 Sr1 O2 144.37(7) 2_655 2_655 ?
O3 Sr1 O2 71.03(7) . 2_655 ?
O3 Sr1 O2 69.61(6) 6_556 . ?
O3 Sr1 O2 144.37(7) . . ?
O3 Sr1 O2 71.03(7) 2_655 . ?
O3 Sr1 O2 69.61(6) 5_655 2_655 ?
O3 Sr1 O3 129.19(10) 5_655 6_556 ?
O3 Sr1 O3 128.87(8) 5_655 2_655 ?
O3 Sr1 O3 139.87(9) . 2_655 ?
O3 Sr1 O3 70.53(7) 5_655 . ?
O3 Sr1 O3 128.87(8) 6_556 . ?
O3 Sr1 O3 70.54(7) 6_556 2_655 ?
O3 Sr1 C1 131.41(7) 2_655 . ?
O3 Sr1 C1 21.74(6) 2_655 2_655 ?
O3 Sr1 C1 131.41(7) . 2_655 ?
O3 Sr1 C1 109.29(7) 5_655 2_655 ?
O3 Sr1 C1 109.29(7) 6_556 . ?
O3 Sr1 C1 90.24(7) 6_556 2_655 ?
O3 Sr1 C1 90.24(7) 5_655 . ?
O3 Sr1 C1 21.74(6) . . ?
O3 Sr1 O4 66.78(6) 6_556 . ?
O3 Sr1 O4 96.63(6) . 2_655 ?
O3 Sr1 O4 133.94(6) 6_556 2_655 ?
O3 Sr1 O4 69.20(6) . . ?
O3 Sr1 O4 69.20(6) 2_655 2_655 ?
O3 Sr1 O4 96.63(6) 2_655 . ?
O3 Sr1 O4 133.94(6) 5_655 . ?
O3 Sr1 O4 66.78(6) 5_655 2_655 ?
O3 Sr1 C2 47.37(6) 2_655 2_655 ?
O3 Sr1 C2 113.95(7) . 2_655 ?
O3 Sr1 C2 114.02(7) 6_556 2_655 ?
O3 Sr1 C2 86.11(7) 5_655 2_655 ?
O3 Sr1 O1 115.41(5) 5_655 . ?
O3 Sr1 O1 115.41(5) 6_556 . ?
C1 Sr1 C1 134.11(10) . 2_655 ?
C1 Sr1 C2 25.65(7) 2_655 2_655 ?
C1 Sr1 C2 126.38(7) . 2_655 ?
O4 Sr1 C1 47.50(6) 2_655 2_655 ?
O4 Sr1 C1 113.78(7) . 2_655 ?
O4 Sr1 C1 47.50(6) . . ?
O4 Sr1 C1 113.78(7) 2_655 . ?
O4 Sr1 O4 139.12(10) 2_655 . ?
O4 Sr1 C2 130.69(7) . 2_655 ?
O4 Sr1 C2 21.86(6) 2_655 2_655 ?
O1 Sr1 O2 135.30(5) . 2_655 ?
O1 Sr1 O2 135.30(5) . . ?
O1 Sr1 O3 69.94(5) . 2_655 ?
O1 Sr1 O3 69.93(5) . . ?
O1 Sr1 C1 67.05(5) . . ?
O1 Sr1 C1 67.05(5) . 2_655 ?
O1 Sr1 O4 69.56(5) . 2_655 ?
O1 Sr1 O4 69.56(5) . . ?
O1 Sr1 C2 66.71(5) . 2_655 ?
Sr1 O3 Sr1 109.47(7) 5_655 . ?
C1 O3 Sr1 106.44(17) . . ?
C1 O3 Sr1 135.91(18) . 5_655 ?
O3 C1 Sr1 51.83(14) . . ?
O3 C1 C2 138.4(3) . 7 ?
O3 C1 C2 131.6(3) . . ?
C2 C1 Sr1 169.3(2) 7 . ?
C2 C1 Sr1 79.82(16) . . ?
C2 C1 C2 90.1(2) . 7 ?
C2 O4 Sr1 100.86(17) . . ?
C1 C2 Sr1 74.53(16) . . ?
C1 C2 Sr1 164.11(19) 7 . ?
C1 C2 C1 89.9(2) . 7 ?
O4 C2 Sr1 57.29(15) . . ?
O4 C2 C1 131.8(3) . . ?
O4 C2 C1 138.3(3) . 7 ?

_shelx_res_file                  
;
TITL 200 K in C2/c #15
    200k.res
    created by SHELXL-2016/6 at 15:40:27 on 19-Jul-2022
REM reset to C2/c #15
CELL 0.71073 13.0654 6.526333 8.488601 90 98.5313 90
ZERR 4 0.000689 0.000311 0.000454 0 0.0056 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C H O Sr
UNIT 16 24 28 4

L.S. 4 0 0
PLAN  5
BOND
fmap 2 53
acta NOHKL
REM <olex2.extras>
REM <HklSrc "%.\\200%20K.hkl">
REM </olex2.extras>

WGHT    0.058700    0.621400
FVAR       6.30328
SR1   4    0.500000    0.013221    0.250000    10.50000    0.01109    0.01128 =
         0.00984    0.00000    0.00078    0.00000
O2    3    0.622403   -0.278827    0.399070    11.00000    0.01645    0.02392 =
         0.01679   -0.00011    0.00216    0.00453
AFIX   7
H2A   2    0.633792   -0.258639    0.505240    11.00000   -1.50000
H2B   2    0.686894   -0.273094    0.373343    11.00000   -1.50000
AFIX   0
O3    3    0.413789    0.153420   -0.034010    11.00000    0.01060    0.02069 =
         0.01321   -0.00039    0.00191    0.00270
C1    1    0.323453    0.207594   -0.019155    11.00000    0.01184    0.01248 =
         0.01252   -0.00077   -0.00021    0.00065
O4    3    0.297266    0.165563    0.263098    11.00000    0.01806    0.02976 =
         0.01140    0.00411    0.00203    0.00640
C2    1    0.269369    0.214525    0.119636    11.00000    0.01134    0.01373 =
         0.01272   -0.00014    0.00012    0.00202
O1    3    0.500000    0.402898    0.250000    10.50000    0.06570    0.01573 =
         0.08992    0.00000   -0.05638    0.00000
AFIX   7
H1    2    0.445204    0.459308    0.180373    10.50000   -1.50000
AFIX   0
HKLF 4




REM  200 K in C2/c #15
REM R1 =  0.0379 for     875 Fo > 4sig(Fo)  and  0.0391 for all     911 data
REM     58 parameters refined using      0 restraints

END

WGHT      0.0587      0.6214

REM Highest difference peak  0.685,  deepest hole -2.051,  1-sigma level  0.279
Q1    1   0.5423  0.1882  0.3369  11.00000  0.05    0.68
Q2    1   0.5373 -0.1652  0.3582  11.00000  0.05    0.68
Q3    1   0.5258 -0.2442  0.4378  11.00000  0.05    0.62
Q4    1   0.3669  0.2822 -0.1768  11.00000  0.05    0.60
Q5    1   0.5949  0.0138  0.3767  11.00000  0.05    0.58
;
_shelx_res_checksum              73531
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.386
_oxdiff_exptl_absorpt_empirical_full_min 0.776
####################################################################### 
# 
# 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_150k
_database_code_depnum_ccdc_archive 'CCDC 2191453'
loop_
_audit_author_name
_audit_author_address
'Strontium Squarate Trihydrate '
;Shandong University of Science and Technology
China
;
_audit_update_record             
;
2022-07-20 deposited with the CCDC.	2022-11-23 downloaded from the CCDC.
;
_audit_creation_date             2022-07-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C16 H24 O28 Sr4)'
_chemical_formula_sum            'C4 H6 O7 Sr'
_chemical_formula_weight         253.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sr4 C H O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.0687(7)
_cell_length_b                   6.5086(3)
_cell_length_c                   8.4771(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.571(5)
_cell_angle_gamma                90
_cell_volume                     713.00(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2268
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      29.8410
_cell_measurement_theta_min      4.1460
_shelx_estimated_absorpt_T_max   0.519
_shelx_estimated_absorpt_T_min   0.519
_exptl_absorpt_coefficient_mu    7.561
_exptl_absorpt_correction_T_max  0.05183
_exptl_absorpt_correction_T_min  0.02750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3444
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.682
_diffrn_reflns_theta_min         4.130
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00 -20.00   0.50    2.00    --    0.10 -78.00 124.00   64
  2  ω    -18.00   8.00   0.50    2.00    --    0.10 -82.00-120.00   52
  3  ω    -63.00  31.00   0.50    2.00    --    0.10 -82.00 -30.00  188
  4  ω      7.00  40.00   0.50    2.00    --    0.10  57.00 -90.00   66
  5  ω    -63.00  -3.00   0.50    2.00    --    0.10 -82.00-180.00  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0291151000
_diffrn_orient_matrix_UB_12      -0.0918645000
_diffrn_orient_matrix_UB_13      -0.0140204000
_diffrn_orient_matrix_UB_21      0.0167062000
_diffrn_orient_matrix_UB_22      -0.0101062000
_diffrn_orient_matrix_UB_23      -0.0755004000
_diffrn_orient_matrix_UB_31      0.0434264000
_diffrn_orient_matrix_UB_32      -0.0577438000
_diffrn_orient_matrix_UB_33      0.0355372000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                876
_reflns_number_total             899
_reflns_odcompleteness_completeness 99.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.483
_refine_diff_density_min         -1.640
_refine_diff_density_rms         0.222
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         899
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.205
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+0.3620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0739
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Sr1 Sr 0.500000 0.01334(4) 0.750000 0.01020(14) Uani 1 2 d S T P . .
O2 O 0.62284(14) -0.2778(3) 0.8998(2) 0.0168(4) Uani 1 1 d . . . . .
O3 O 0.41408(12) 0.1548(3) 0.46608(19) 0.0133(3) Uani 1 1 d . . . . .
O4 O 0.29723(13) 0.1660(3) 0.76330(19) 0.0172(4) Uani 1 1 d . . . . .
C1 C 0.32330(17) 0.2079(3) 0.4812(3) 0.0121(4) Uani 1 1 d . . . . .
C2 C 0.26956(17) 0.2142(3) 0.6202(3) 0.0126(4) Uani 1 1 d . . . . .
O1 O 0.500000 0.4042(5) 0.750000 0.0514(12) Uani 1 2 d S T P . .
H2A H 0.626(3) -0.279(6) 1.001(5) 0.028(9) Uiso 1 1 d . . . . .
H2B H 0.673(4) -0.289(6) 0.859(5) 0.035(10) Uiso 1 1 d . . . . .
H1 H 0.544(7) 0.479(8) 0.830(11) 0.08(3) Uiso 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sr1 0.0105(2) 0.01023(19) 0.0099(2) 0.000 0.00161(13) 0.000
O2 0.0149(8) 0.0207(9) 0.0150(9) 0.0004(6) 0.0032(7) 0.0034(6)
O3 0.0096(7) 0.0170(8) 0.0135(8) -0.0001(6) 0.0025(6) 0.0019(6)
O4 0.0172(8) 0.0231(9) 0.0117(8) 0.0027(6) 0.0032(6) 0.0049(6)
C1 0.0121(10) 0.0110(10) 0.0128(10) 0.0001(7) 0.0007(8) 0.0007(7)
C2 0.0118(10) 0.0133(10) 0.0127(10) -0.0001(8) 0.0019(8) 0.0007(7)
O1 0.053(2) 0.0129(14) 0.072(3) 0.000 -0.042(2) 0.000

_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
Sr1 O2 2.6784(18) 2_656 ?
Sr1 O2 2.6784(17) . ?
Sr1 O3 2.5351(16) 5_656 ?
Sr1 O3 2.5351(16) 6_556 ?
Sr1 O3 2.6638(16) . ?
Sr1 O3 2.6638(16) 2_656 ?
Sr1 O4 2.8480(17) . ?
Sr1 O4 2.8480(17) 2_656 ?
Sr1 C1 3.249(2) 2_656 ?
Sr1 C1 3.249(2) . ?
Sr1 C2 3.317(2) 2_656 ?
Sr1 O1 2.544(3) . ?
O3 C1 1.261(3) . ?
O4 C2 1.253(3) . ?
C1 C2 1.459(3) . ?
C1 C2 1.469(3) 7_556 ?

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
O2 Sr1 O2 89.93(8) . 2_656 ?
O2 Sr1 O4 76.71(5) . 2_656 ?
O2 Sr1 O4 136.35(5) . . ?
O2 Sr1 O4 76.71(5) 2_656 . ?
O2 Sr1 O4 136.35(5) 2_656 2_656 ?
O2 Sr1 C1 68.30(5) 2_656 . ?
O2 Sr1 C1 68.30(6) . 2_656 ?
O2 Sr1 C1 157.12(5) 2_656 2_656 ?
O2 Sr1 C1 157.12(5) . . ?
O2 Sr1 C2 70.80(5) . 2_656 ?
O2 Sr1 C2 152.45(6) 2_656 2_656 ?
O3 Sr1 O2 69.56(5) 5_656 2_656 ?
O3 Sr1 O2 144.60(5) 2_656 2_656 ?
O3 Sr1 O2 69.56(5) 6_556 . ?
O3 Sr1 O2 74.84(6) 6_556 2_656 ?
O3 Sr1 O2 74.84(5) 5_656 . ?
O3 Sr1 O2 144.60(5) . . ?
O3 Sr1 O2 70.97(5) 2_656 . ?
O3 Sr1 O2 70.97(5) . 2_656 ?
O3 Sr1 O3 70.66(6) 6_556 2_656 ?
O3 Sr1 O3 129.02(6) 5_656 2_656 ?
O3 Sr1 O3 129.02(6) 6_556 . ?
O3 Sr1 O3 139.56(7) . 2_656 ?
O3 Sr1 O3 70.66(6) 5_656 . ?
O3 Sr1 O3 128.85(8) 5_656 6_556 ?
O3 Sr1 O4 66.86(5) 6_556 . ?
O3 Sr1 O4 96.49(5) 2_656 . ?
O3 Sr1 O4 133.96(5) 5_656 . ?
O3 Sr1 O4 69.26(5) 2_656 2_656 ?
O3 Sr1 O4 69.26(5) . . ?
O3 Sr1 O4 133.96(5) 6_556 2_656 ?
O3 Sr1 O4 96.49(5) . 2_656 ?
O3 Sr1 O4 66.86(5) 5_656 2_656 ?
O3 Sr1 C1 109.26(5) 5_656 2_656 ?
O3 Sr1 C1 90.38(5) 5_656 . ?
O3 Sr1 C1 131.19(5) 2_656 . ?
O3 Sr1 C1 90.38(5) 6_556 2_656 ?
O3 Sr1 C1 109.26(5) 6_556 . ?
O3 Sr1 C1 131.19(5) . 2_656 ?
O3 Sr1 C1 21.87(5) 2_656 2_656 ?
O3 Sr1 C1 21.87(5) . . ?
O3 Sr1 C2 86.09(5) 5_656 2_656 ?
O3 Sr1 C2 113.77(5) . 2_656 ?
O3 Sr1 C2 47.50(5) 2_656 2_656 ?
O3 Sr1 C2 114.11(5) 6_556 2_656 ?
O3 Sr1 O1 115.57(4) 5_656 . ?
O3 Sr1 O1 115.57(4) 6_556 . ?
O4 Sr1 O4 139.17(8) 2_656 . ?
O4 Sr1 C1 47.44(5) 2_656 2_656 ?
O4 Sr1 C1 113.86(5) . 2_656 ?
O4 Sr1 C1 113.86(5) 2_656 . ?
O4 Sr1 C1 47.44(5) . . ?
O4 Sr1 C2 21.79(5) 2_656 2_656 ?
O4 Sr1 C2 130.81(5) . 2_656 ?
C1 Sr1 C1 134.12(8) 2_656 . ?
C1 Sr1 C2 25.65(6) 2_656 2_656 ?
C1 Sr1 C2 126.46(6) . 2_656 ?
O1 Sr1 O2 135.04(4) . 2_656 ?
O1 Sr1 O2 135.04(4) . . ?
O1 Sr1 O3 69.78(4) . . ?
O1 Sr1 O3 69.78(4) . 2_656 ?
O1 Sr1 O4 69.58(4) . . ?
O1 Sr1 O4 69.58(4) . 2_656 ?
O1 Sr1 C1 67.06(4) . 2_656 ?
O1 Sr1 C1 67.06(4) . . ?
O1 Sr1 C2 66.79(4) . 2_656 ?
Sr1 O3 Sr1 109.34(6) 5_656 . ?
C1 O3 Sr1 135.81(15) . 5_656 ?
C1 O3 Sr1 106.20(14) . . ?
C2 O4 Sr1 100.66(14) . . ?
O3 C1 Sr1 51.93(11) . . ?
O3 C1 C2 138.0(2) . 7_556 ?
O3 C1 C2 131.6(2) . . ?
C2 C1 Sr1 79.75(13) . . ?
C2 C1 Sr1 169.62(16) 7_556 . ?
C2 C1 C2 90.45(18) . 7_556 ?
O4 C2 Sr1 57.55(12) . . ?
O4 C2 C1 138.3(2) . 7_556 ?
O4 C2 C1 132.1(2) . . ?
C1 C2 Sr1 163.78(16) 7_556 . ?
C1 C2 Sr1 74.60(12) . . ?
C1 C2 C1 89.55(18) . 7_556 ?

_shelx_res_file                  
;
TITL 150 K in C2/c #15
    150k.res
    created by SHELXL-2016/6 at 13:40:06 on 19-Jul-2022
REM reset to C2/c #15
CELL 0.71073 13.068705 6.508559 8.477128 90 98.5712 90
ZERR 4 0.000719 0.00031 0.00045 0 0.0054 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C H O Sr
UNIT 16 24 28 4

L.S. 4 0 0
PLAN  5
SIZE 0.1 0.1 0.1
BOND
fmap 2 53
acta NOHKL
REM <olex2.extras>
REM <HklSrc "%.\\150%20K.hkl">
REM </olex2.extras>

WGHT    0.045000    0.362000
FVAR       6.06679
SR1   4    0.500000    0.013339    0.750000    10.50000    0.01046    0.01023 =
         0.00994    0.00000    0.00161    0.00000
O2    3    0.622840   -0.277837    0.899801    11.00000    0.01487    0.02071 =
         0.01497    0.00039    0.00317    0.00345
O3    3    0.414083    0.154798    0.466080    11.00000    0.00956    0.01704 =
         0.01351   -0.00011    0.00254    0.00185
O4    3    0.297228    0.165980    0.763304    11.00000    0.01722    0.02308 =
         0.01167    0.00271    0.00324    0.00492
C1    1    0.323301    0.207912    0.481241    11.00000    0.01212    0.01103 =
         0.01278    0.00011    0.00070    0.00073
C2    1    0.269564    0.214170    0.620201    11.00000    0.01181    0.01330 =
         0.01267   -0.00008    0.00188    0.00072
O1    3    0.500000    0.404187    0.750000    10.50000    0.05317    0.01293 =
         0.07225    0.00000   -0.04220    0.00000
H2A   2    0.626272   -0.278824    1.000508    11.00000    0.02812
H2B   2    0.672635   -0.288789    0.859338    11.00000    0.03524
H1    2    0.543648    0.478728    0.829699    11.00000    0.07876
HKLF 4




REM  150 K in C2/c #15
REM R1 =  0.0303 for     876 Fo > 4sig(Fo)  and  0.0311 for all     899 data
REM     68 parameters refined using      0 restraints

END

WGHT      0.0450      0.3620

REM Highest difference peak  0.483,  deepest hole -1.640,  1-sigma level  0.222
Q1    1   0.2154  0.2233  0.5793  11.00000  0.05    0.48
Q2    1   0.5249 -0.2834  0.8353  11.00000  0.05    0.48
Q3    1   0.5241 -0.2615  0.9307  11.00000  0.05    0.46
Q4    1   0.5402  0.2663  0.6324  11.00000  0.05    0.46
Q5    1   0.5087  0.2026  0.8474  11.00000  0.05    0.44
;
_shelx_res_checksum              17474
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.517
_oxdiff_exptl_absorpt_empirical_full_min 0.708
####################################################################### 
# 
# 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_100k
_database_code_depnum_ccdc_archive 'CCDC 2191456'
loop_
_audit_author_name
_audit_author_address
'Strontium Squarate Trihydrate '
;Shandong University of Science and Technology
China
;
_audit_update_record             
;
2022-07-20 deposited with the CCDC.	2022-11-23 downloaded from the CCDC.
;
_audit_creation_date             2022-07-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C16 H24 O28 Sr4)'
_chemical_formula_sum            'C4 H6 O7 Sr'
_chemical_formula_weight         253.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sr4 C H O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.0738(7)
_cell_length_b                   6.4944(3)
_cell_length_c                   8.4705(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.628(6)
_cell_angle_gamma                90
_cell_volume                     711.05(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2348
_cell_measurement_temperature    100.09(10)
_cell_measurement_theta_max      29.6140
_cell_measurement_theta_min      4.1310
_shelx_estimated_absorpt_T_max   0.518
_shelx_estimated_absorpt_T_min   0.518
_exptl_absorpt_coefficient_mu    7.582
_exptl_absorpt_correction_T_max  0.05111
_exptl_absorpt_correction_T_min  0.02701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3652
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.663
_diffrn_reflns_theta_min         4.135
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.09(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00 -20.00   0.50    1.50    --    0.10 -78.00 125.00   96
  2  ω     -3.00  23.00   0.50    1.50    --    0.10 -82.00-120.00   52
  3  ω    -63.00  25.00   0.50    1.50    --    0.10 -82.00 -30.00  176
  4  ω    -34.00  -9.00   0.50    1.50    --    0.10 -82.00   0.00   50
  5  ω    -22.00  19.00   0.50    1.50    --    0.10  57.00-150.00   82
  6  ω    -60.00 -25.00   0.50    1.50    --    0.10 -82.00-180.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0298036000
_diffrn_orient_matrix_UB_12      -0.0914095000
_diffrn_orient_matrix_UB_13      -0.0124624000
_diffrn_orient_matrix_UB_21      0.0158058000
_diffrn_orient_matrix_UB_22      -0.0121883000
_diffrn_orient_matrix_UB_23      -0.0759784000
_diffrn_orient_matrix_UB_31      0.0432912000
_diffrn_orient_matrix_UB_32      -0.0584505000
_diffrn_orient_matrix_UB_33      0.0353457000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                869
_reflns_number_total             896
_reflns_odcompleteness_completeness 99.37
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         896
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0253
_refine_ls_restrained_S_all      1.227
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+0.6389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0622
_refine_special_details          ?
_olex2_refinement_description    
;

;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Sr1 Sr 0.500000 -0.01348(4) 0.250000 0.00901(12) Uani 1 2 d DS T P . .
O2 O 0.37725(13) 0.2772(2) 0.0998(2) 0.0145(3) Uani 1 1 d D . . . .
O3 O 0.41429(11) 0.1553(2) 0.46607(18) 0.0122(3) Uani 1 1 d . . . . .
O4 O 0.29739(12) 0.1658(2) 0.76390(18) 0.0147(3) Uani 1 1 d . . . . .
C1 C 0.32361(16) 0.2084(3) 0.4810(3) 0.0109(4) Uani 1 1 d . . . . .
C2 C 0.26944(16) 0.2141(3) 0.6200(3) 0.0115(4) Uani 1 1 d . . . . .
O1 O 0.500000 -0.4046(4) 0.250000 0.0370(8) Uani 1 2 d DS T P . .
H2A H 0.367(3) 0.275(5) 0.002(5) 0.023(8) Uiso 1 1 d . . . . .
H2B H 0.332(3) 0.280(6) 0.133(5) 0.036(11) Uiso 1 1 d . . . . .
H1 H 0.453(8) -0.475(9) 0.185(12) 0.11(3) Uiso 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sr1 0.00992(17) 0.00842(16) 0.00871(17) 0.000 0.00152(11) 0.000
O2 0.0138(8) 0.0170(8) 0.0130(8) 0.0008(6) 0.0033(6) 0.0022(6)
O3 0.0106(7) 0.0145(7) 0.0119(7) -0.0006(6) 0.0028(6) 0.0019(5)
O4 0.0152(7) 0.0183(7) 0.0108(7) 0.0017(6) 0.0030(6) 0.0029(6)
C1 0.0117(9) 0.0093(9) 0.0115(9) 0.0004(7) 0.0012(7) 0.0002(7)
C2 0.0116(9) 0.0101(9) 0.0127(9) -0.0006(7) 0.0019(7) 0.0000(7)
O1 0.0394(17) 0.0125(12) 0.0490(19) 0.000 -0.0260(15) 0.000

_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
Sr1 O2 2.6732(16) . ?
Sr1 O2 2.6732(16) 2_655 ?
Sr1 O3 2.5341(15) . ?
Sr1 O3 2.5341(15) 2_655 ?
Sr1 O3 2.6606(15) 6 ?
Sr1 O3 2.6606(15) 5_656 ?
Sr1 O4 2.8464(16) 5_656 ?
Sr1 O4 2.8464(16) 6 ?
Sr1 C1 3.246(2) 6 ?
Sr1 C1 3.246(2) 5_656 ?
Sr1 C2 3.317(2) 6 ?
Sr1 O1 2.540(3) . ?
O3 C1 1.259(3) . ?
O4 C2 1.259(3) . ?
C1 C2 1.463(3) . ?
C1 C2 1.467(3) 7_556 ?

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
O2 Sr1 O2 90.13(7) 2_655 . ?
O2 Sr1 O4 136.19(5) 2_655 6 ?
O2 Sr1 O4 76.66(5) 2_655 5_656 ?
O2 Sr1 O4 136.19(5) . 5_656 ?
O2 Sr1 O4 76.66(5) . 6 ?
O2 Sr1 C1 157.23(5) . 5_656 ?
O2 Sr1 C1 157.23(5) 2_655 6 ?
O2 Sr1 C1 68.21(5) . 6 ?
O2 Sr1 C1 68.21(5) 2_655 5_656 ?
O2 Sr1 C2 152.41(5) 2_655 6 ?
O2 Sr1 C2 70.65(5) . 6 ?
O3 Sr1 O2 74.89(5) . . ?
O3 Sr1 O2 144.68(5) 5_656 . ?
O3 Sr1 O2 74.89(5) 2_655 2_655 ?
O3 Sr1 O2 69.50(5) 2_655 . ?
O3 Sr1 O2 69.50(5) . 2_655 ?
O3 Sr1 O2 144.68(5) 6 2_655 ?
O3 Sr1 O2 70.91(5) 5_656 2_655 ?
O3 Sr1 O2 70.91(5) 6 . ?
O3 Sr1 O3 129.10(6) 2_655 5_656 ?
O3 Sr1 O3 70.65(5) . 5_656 ?
O3 Sr1 O3 70.65(5) 2_655 6 ?
O3 Sr1 O3 139.51(7) 6 5_656 ?
O3 Sr1 O3 129.10(6) . 6 ?
O3 Sr1 O3 128.76(7) . 2_655 ?
O3 Sr1 O4 66.75(5) 2_655 5_656 ?
O3 Sr1 O4 69.44(4) 5_656 5_656 ?
O3 Sr1 O4 134.05(4) . 5_656 ?
O3 Sr1 O4 96.35(5) 5_656 6 ?
O3 Sr1 O4 96.35(5) 6 5_656 ?
O3 Sr1 O4 134.04(4) 2_655 6 ?
O3 Sr1 O4 69.44(4) 6 6 ?
O3 Sr1 O4 66.75(5) . 6 ?
O3 Sr1 C1 109.33(5) . 6 ?
O3 Sr1 C1 90.36(5) . 5_656 ?
O3 Sr1 C1 21.87(5) 5_656 5_656 ?
O3 Sr1 C1 90.36(5) 2_655 6 ?
O3 Sr1 C1 109.33(5) 2_655 5_656 ?
O3 Sr1 C1 21.87(5) 6 6 ?
O3 Sr1 C1 131.16(5) 5_656 6 ?
O3 Sr1 C1 131.16(5) 6 5_656 ?
O3 Sr1 C2 86.06(5) . 6 ?
O3 Sr1 C2 47.58(5) 6 6 ?
O3 Sr1 C2 113.75(5) 5_656 6 ?
O3 Sr1 C2 114.11(5) 2_655 6 ?
O3 Sr1 O1 115.62(3) . . ?
O3 Sr1 O1 115.62(3) 2_655 . ?
O4 Sr1 O4 139.33(7) 6 5_656 ?
O4 Sr1 C1 47.62(5) 6 6 ?
O4 Sr1 C1 113.77(5) 5_656 6 ?
O4 Sr1 C1 113.77(5) 6 5_656 ?
O4 Sr1 C1 47.62(5) 5_656 5_656 ?
O4 Sr1 C2 21.90(5) 6 6 ?
O4 Sr1 C2 130.91(5) 5_656 6 ?
C1 Sr1 C1 134.10(7) 6 5_656 ?
C1 Sr1 C2 25.73(5) 6 6 ?
C1 Sr1 C2 126.48(5) 5_656 6 ?
O1 Sr1 O2 134.94(4) . . ?
O1 Sr1 O2 134.94(4) . 2_655 ?
O1 Sr1 O3 69.75(3) . 6 ?
O1 Sr1 O3 69.75(3) . 5_656 ?
O1 Sr1 O4 69.67(3) . 5_656 ?
O1 Sr1 O4 69.67(3) . 6 ?
O1 Sr1 C1 67.05(3) . 6 ?
O1 Sr1 C1 67.05(3) . 5_656 ?
O1 Sr1 C2 66.87(3) . 6 ?
Sr1 O3 Sr1 109.35(5) . 5_656 ?
C1 O3 Sr1 135.73(14) . . ?
C1 O3 Sr1 106.21(13) . 5_656 ?
C2 O4 Sr1 100.57(13) . 5_656 ?
O3 C1 Sr1 51.92(11) . 5_656 ?
O3 C1 C2 138.2(2) . 7_556 ?
O3 C1 C2 131.7(2) . . ?
C2 C1 Sr1 79.84(12) . 5_656 ?
C2 C1 Sr1 169.33(15) 7_556 5_656 ?
C2 C1 C2 90.09(17) . 7_556 ?
O4 C2 Sr1 57.53(11) . 5_656 ?
O4 C2 C1 138.2(2) . 7_556 ?
O4 C2 C1 131.9(2) . . ?
C1 C2 Sr1 163.95(15) 7_556 5_656 ?
C1 C2 Sr1 74.43(12) . 5_656 ?
C1 C2 C1 89.91(17) . 7_556 ?

_shelx_res_file                  
;
TITL 100 k in C2/c #15
    100k.res
    created by SHELXL-2016/6 at 13:33:31 on 19-Jul-2022
REM reset to C2/c #15
CELL 0.71073 13.073805 6.494357 8.470481 90 98.6283 90
ZERR 4 0.000721 0.000312 0.000488 0 0.0057 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C H O Sr
UNIT 16 24 28 4
EQIV $1 1-X,+Y,0.5-Z


L.S. 4 0 0
PLAN  5
SIZE 0.1 0.1 0.1
BOND
fmap 2 53
acta NOHKL
REM <olex2.extras>
REM <HklSrc "%.\\100%20k.hkl">
REM </olex2.extras>

WGHT    0.034900    0.638900
FVAR       5.68134
SR1   4    0.500000   -0.013483    0.250000    10.50000    0.00992    0.00842 =
         0.00871    0.00000    0.00152    0.00000
O2    3    0.377254    0.277246    0.099822    11.00000    0.01380    0.01695 =
         0.01299    0.00081    0.00329    0.00218
O3    3    0.414290    0.155254    0.466073    11.00000    0.01058    0.01446 =
         0.01188   -0.00055    0.00282    0.00190
O4    3    0.297395    0.165785    0.763904    11.00000    0.01517    0.01834 =
         0.01077    0.00167    0.00296    0.00290
C1    1    0.323608    0.208375    0.481015    11.00000    0.01166    0.00931 =
         0.01154    0.00042    0.00119    0.00017
C2    1    0.269441    0.214088    0.620011    11.00000    0.01162    0.01008 =
         0.01273   -0.00055    0.00186   -0.00002
O1    3    0.500000   -0.404636    0.250000    10.50000    0.03942    0.01251 =
         0.04898    0.00000   -0.02595    0.00000
H2A   2    0.367497    0.275460    0.001934    11.00000    0.02291
H2B   2    0.332202    0.280363    0.132573    11.00000    0.03612
H1    2    0.453047   -0.475148    0.184612    11.00000    0.11334
HKLF 4




REM  100 k in C2/c #15
REM R1 =  0.0253 for     869 Fo > 4sig(Fo)  and  0.0260 for all     896 data
REM     68 parameters refined using      0 restraints

END

WGHT      0.0349      0.6390

REM Highest difference peak  0.609,  deepest hole -0.929,  1-sigma level  0.167
Q1    1   0.2206  0.2593  0.5898  11.00000  0.05    0.61
Q2    1   0.2986  0.2066  0.5621  11.00000  0.05    0.59
Q3    1   0.5128 -0.0034  0.3549  11.00000  0.05    0.57
Q4    1   0.4899 -0.0029  0.4475  11.00000  0.05    0.47
Q5    1   0.4287  0.1929  0.6429  11.00000  0.05    0.43
;
_shelx_res_checksum              76358
_olex2_exptl_crystal_mounting_method ' '
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.494
_oxdiff_exptl_absorpt_empirical_full_min 0.699
####################################################################### 
# 
# 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_300k
_database_code_depnum_ccdc_archive 'CCDC 2191455'
loop_
_audit_author_name
_audit_author_address
'Strontium Squarate Trihydrate '
;Shandong University of Science and Technology
China
;
_audit_update_record             
;
2022-07-20 deposited with the CCDC.	2022-11-23 downloaded from the CCDC.
;
_audit_creation_date             2022-07-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C16 H20 O28 Sr4)'
_chemical_formula_sum            'C4 H5 O7 Sr'
_chemical_formula_weight         252.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Sr4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.0575(8)
_cell_length_b                   6.5701(3)
_cell_length_c                   8.5175(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.497(6)
_cell_angle_gamma                90
_cell_volume                     722.68(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2189
_cell_measurement_temperature    299.94(10)
_cell_measurement_theta_max      29.9450
_cell_measurement_theta_min      4.3680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.459
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3728
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.608
_diffrn_reflns_theta_min         4.370
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.94(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00 -19.00   0.50    1.62    --    0.10 -79.00 122.00   54
  2  ω      2.00  27.00   0.50    1.62    --    0.10 -82.00-120.00   50
  3  ω    -59.00 -10.00   0.50    1.62    --    0.10 -82.00 -30.00   98
  4  ω      4.00  30.00   0.50    1.62    --    0.10 -82.00 -30.00   52
  5  ω    -61.00  30.00   0.50    1.62    --    0.10 -82.00  60.00  182
  6  ω    -61.00 -15.00   0.50    1.62    --    0.10 -82.00-120.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0280655000
_diffrn_orient_matrix_UB_12      -0.0917813000
_diffrn_orient_matrix_UB_13      0.0167323000
_diffrn_orient_matrix_UB_21      -0.0185736000
_diffrn_orient_matrix_UB_22      -0.0070930000
_diffrn_orient_matrix_UB_23      0.0739890000
_diffrn_orient_matrix_UB_31      -0.0434076000
_diffrn_orient_matrix_UB_32      -0.0563373000
_diffrn_orient_matrix_UB_33      -0.0365990000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                857
_reflns_number_total             901
_reflns_odcompleteness_completeness 99.38
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.855
_refine_diff_density_min         -2.249
_refine_diff_density_rms         0.298
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.232
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         901
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.414
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0595P)²+0.8755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.0985
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H1(0.5)
3.a Rotating group:
 O2(H2A,H2B), O1(H1)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Sr1 Sr 0.500000 0.01288(5) 0.250000 0.00711(19) Uani 1 2 d DS T P . .
O2 O 0.62201(19) -0.2793(4) 0.3981(3) 0.0188(5) Uani 1 1 d . . . . .
H2A H 0.632537 -0.260367 0.504430 0.028 Uiso 1 1 d GR . . . .
H2B H 0.686792 -0.272379 0.373600 0.028 Uiso 1 1 d GR . . . .
O3 O 0.41340(17) 0.1519(4) -0.0341(3) 0.0129(5) Uani 1 1 d . . . . .
C1 C 0.3231(2) 0.2068(4) -0.0191(3) 0.0081(5) Uani 1 1 d . . . . .
O4 O 0.2970(2) 0.1655(4) 0.2616(3) 0.0196(5) Uani 1 1 d . . . . .
C2 C 0.2690(2) 0.2141(4) 0.1192(4) 0.0095(6) Uani 1 1 d . . . . .
O1 O 0.500000 0.4009(7) 0.250000 0.081(3) Uani 1 2 d DS T P . .
H1 H 0.463807 0.479928 0.142522 0.122 Uiso 0.5 1 d GR . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sr1 0.0081(3) 0.0082(2) 0.0049(3) 0.000 0.00046(16) 0.000
O2 0.0166(13) 0.0247(13) 0.0149(11) 0.0001(10) 0.0016(9) 0.0058(10)
O3 0.0075(10) 0.0213(12) 0.0105(10) -0.0007(9) 0.0026(8) 0.0049(8)
C1 0.0080(13) 0.0099(13) 0.0062(13) -0.0007(10) 0.0006(10) 0.0022(10)
O4 0.0189(13) 0.0326(14) 0.0074(11) 0.0062(10) 0.0021(9) 0.0097(10)
C2 0.0087(13) 0.0116(14) 0.0081(13) 0.0007(11) 0.0008(10) 0.0030(10)
O1 0.084(4) 0.011(2) 0.121(6) 0.000 -0.078(4) 0.000

_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
Sr1 O2 2.687(2) . ?
Sr1 O2 2.687(2) 2_655 ?
Sr1 O3 2.539(2) 5_655 ?
Sr1 O3 2.539(2) 6_556 ?
Sr1 O3 2.676(2) 2_655 ?
Sr1 O3 2.676(2) . ?
Sr1 C1 3.263(3) 2_655 ?
Sr1 C1 3.263(3) . ?
Sr1 O4 2.849(2) 2_655 ?
Sr1 O4 2.849(2) . ?
Sr1 C2 3.330(3) . ?
Sr1 O1 2.550(4) . ?
O3 C1 1.257(4) . ?
C1 C2 1.464(4) 7 ?
C1 C2 1.461(4) . ?
O4 C2 1.255(4) . ?

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
O2 Sr1 O2 88.81(11) 2_655 . ?
O2 Sr1 C1 156.60(7) . . ?
O2 Sr1 C1 156.60(7) 2_655 2_655 ?
O2 Sr1 C1 68.92(8) . 2_655 ?
O2 Sr1 C1 68.92(8) 2_655 . ?
O2 Sr1 O4 136.48(7) 2_655 2_655 ?
O2 Sr1 O4 77.16(8) 2_655 . ?
O2 Sr1 O4 77.16(8) . 2_655 ?
O2 Sr1 O4 136.49(7) . . ?
O2 Sr1 C2 152.29(8) . . ?
O2 Sr1 C2 71.44(7) 2_655 . ?
O3 Sr1 O2 74.86(7) 6_556 2_655 ?
O3 Sr1 O2 74.86(7) 5_655 . ?
O3 Sr1 O2 71.18(8) . 2_655 ?
O3 Sr1 O2 144.14(7) 2_655 2_655 ?
O3 Sr1 O2 69.63(7) 6_556 . ?
O3 Sr1 O2 71.18(8) 2_655 . ?
O3 Sr1 O2 144.14(7) . . ?
O3 Sr1 O2 69.63(7) 5_655 2_655 ?
O3 Sr1 O3 129.53(11) 5_655 6_556 ?
O3 Sr1 O3 70.40(8) 5_655 . ?
O3 Sr1 O3 140.08(10) 2_655 . ?
O3 Sr1 O3 128.80(9) 5_655 2_655 ?
O3 Sr1 O3 70.40(8) 6_556 2_655 ?
O3 Sr1 O3 128.80(9) 6_556 . ?
O3 Sr1 C1 131.50(7) . 2_655 ?
O3 Sr1 C1 21.68(7) . . ?
O3 Sr1 C1 131.50(7) 2_655 . ?
O3 Sr1 C1 90.14(7) 5_655 . ?
O3 Sr1 C1 90.14(7) 6_556 2_655 ?
O3 Sr1 C1 109.30(7) 6_556 . ?
O3 Sr1 C1 109.30(7) 5_655 2_655 ?
O3 Sr1 C1 21.68(7) 2_655 2_655 ?
O3 Sr1 O4 133.74(7) 6_556 2_655 ?
O3 Sr1 O4 96.86(7) 2_655 . ?
O3 Sr1 O4 66.97(7) 6_556 . ?
O3 Sr1 O4 68.91(6) 2_655 2_655 ?
O3 Sr1 O4 68.92(6) . . ?
O3 Sr1 O4 96.86(7) . 2_655 ?
O3 Sr1 O4 66.97(7) 5_655 2_655 ?
O3 Sr1 O4 133.74(7) 5_655 . ?
O3 Sr1 C2 47.25(7) . . ?
O3 Sr1 C2 114.07(7) 2_655 . ?
O3 Sr1 C2 86.18(8) 6_556 . ?
O3 Sr1 C2 113.90(7) 5_655 . ?
O3 Sr1 O1 115.24(5) 5_655 . ?
O3 Sr1 O1 115.24(5) 6_556 . ?
C1 Sr1 C1 134.03(10) 2_655 . ?
C1 Sr1 C2 25.58(7) . . ?
C1 Sr1 C2 126.30(7) 2_655 . ?
O4 Sr1 C1 47.27(7) . . ?
O4 Sr1 C1 113.80(7) 2_655 . ?
O4 Sr1 C1 47.27(7) 2_655 2_655 ?
O4 Sr1 C1 113.80(7) . 2_655 ?
O4 Sr1 O4 138.78(12) . 2_655 ?
O4 Sr1 C2 130.52(8) 2_655 . ?
O4 Sr1 C2 21.69(7) . . ?
O1 Sr1 O2 135.60(6) . 2_655 ?
O1 Sr1 O2 135.60(6) . . ?
O1 Sr1 O3 70.04(5) . . ?
O1 Sr1 O3 70.04(5) . 2_655 ?
O1 Sr1 C1 67.01(5) . 2_655 ?
O1 Sr1 C1 67.01(5) . . ?
O1 Sr1 O4 69.39(6) . . ?
O1 Sr1 O4 69.39(6) . 2_655 ?
O1 Sr1 C2 66.62(5) . . ?
Sr1 O3 Sr1 109.60(8) 5_655 . ?
C1 O3 Sr1 106.47(18) . . ?
C1 O3 Sr1 136.1(2) . 5_655 ?
O3 C1 Sr1 51.85(15) . . ?
O3 C1 C2 138.2(3) . 7 ?
O3 C1 C2 131.6(3) . . ?
C2 C1 Sr1 169.6(2) 7 . ?
C2 C1 Sr1 79.79(17) . . ?
C2 C1 C2 90.2(2) . 7 ?
C2 O4 Sr1 101.26(19) . . ?
C1 C2 Sr1 74.63(17) . . ?
C1 C2 Sr1 164.1(2) 7 . ?
C1 C2 C1 89.8(2) . 7 ?
O4 C2 Sr1 57.04(16) . . ?
O4 C2 C1 131.6(3) . . ?
O4 C2 C1 138.6(3) . 7 ?

_shelx_res_file                  
;
TITL 300 K in C2/c #15
    300k.res
    created by SHELXL-2016/6 at 15:39:43 on 19-Jul-2022
REM reset to C2/c #15
CELL 0.71073 13.057474 6.57006 8.517457 90 98.4969 90
ZERR 4 0.000782 0.000313 0.000457 0 0.0056 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C H O Sr
UNIT 16 20 28 4

L.S. 4 0 0
PLAN  5
BOND
fmap 2 53
acta NOHKL
REM <olex2.extras>
REM <HklSrc "%.\\300%20K.hkl">
REM </olex2.extras>

WGHT    0.059500    0.875500
FVAR       1.08842
SR1   4    0.500000    0.012878    0.250000    10.50000    0.00810    0.00817 =
         0.00491    0.00000    0.00046    0.00000
O2    3    0.622010   -0.279330    0.398099    11.00000    0.01657    0.02475 =
         0.01493    0.00014    0.00160    0.00582
AFIX   7
H2A   2    0.632537   -0.260367    0.504430    11.00000   -1.50000
H2B   2    0.686792   -0.272379    0.373600    11.00000   -1.50000
AFIX   0
O3    3    0.413403    0.151903   -0.034063    11.00000    0.00749    0.02126 =
         0.01046   -0.00072    0.00257    0.00491
C1    1    0.323138    0.206811   -0.019079    11.00000    0.00799    0.00989 =
         0.00618   -0.00068    0.00058    0.00220
O4    3    0.297018    0.165544    0.261631    11.00000    0.01891    0.03258 =
         0.00735    0.00616    0.00209    0.00974
C2    1    0.269031    0.214055    0.119218    11.00000    0.00874    0.01158 =
         0.00809    0.00074    0.00077    0.00298
O1    3    0.500000    0.400930    0.250000    10.50000    0.08378    0.01086 =
         0.12107    0.00000   -0.07755    0.00000
AFIX   7
H1    2    0.463807    0.479928    0.142522    10.50000   -1.50000
AFIX   0
HKLF 4




REM  300 K in C2/c #15
REM R1 =  0.0390 for     857 Fo > 4sig(Fo)  and  0.0403 for all     901 data
REM     58 parameters refined using      0 restraints

END

WGHT      0.0594      0.7217

REM Highest difference peak  0.855,  deepest hole -2.249,  1-sigma level  0.298
Q1    1   0.5403  0.1840  0.3376  11.00000  0.05    0.86
Q2    1   0.5316 -0.1669  0.3423  11.00000  0.05    0.77
Q3    1   0.5517  0.1859  0.1982  11.00000  0.05    0.64
Q4    1   0.5147  0.1813  0.0538  11.00000  0.05    0.64
Q5    1   0.3777  0.2674 -0.1621  11.00000  0.05    0.60
;
_shelx_res_checksum              82009
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.534
_oxdiff_exptl_absorpt_empirical_full_min 0.743
