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#$Date: 2025-07-06 17:01:04 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300566 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/47/1574774.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1574774
loop_
_publ_author_name
'Yang, Fan'
'Kong, Xiang-Jing'
'He, Tao'
'Zhang, Zhengqing'
'Wang, Ke'
'Du, Honglin'
'Cai, Guohong'
'Ju, Jing'
'Wang, Xiaoge'
'Li, Jian-Rong'
'Sun, Junliang'
'Zhong, Chongli'
_publ_section_title
;
 Solvent-free construction of Cr(iii)-sulfonate coordination polymers
;
_journal_issue                   26
_journal_name_full               'Chemical Science'
_journal_page_first              11823
_journal_page_last               11832
_journal_paper_doi               10.1039/D5SC03014E
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C12 H7 Cr O11 S2'
_chemical_formula_weight         443.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-10-29 deposited with the CCDC.	2025-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.118(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.666(7)
_cell_length_b                   6.555(4)
_cell_length_c                   11.700(8)
_cell_measurement_reflns_used    2114
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      0.888
_cell_measurement_theta_min      0.067
_cell_volume                     817.5(9)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.622
_diffrn_measured_fraction_theta_max 0.629
_diffrn_measurement_device_type  'JEOL 2100'
_diffrn_measurement_method       cRED
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_unetI/netI     0.1089
_diffrn_reflns_Laue_measured_fraction_full 0.622
_diffrn_reflns_Laue_measured_fraction_max 0.629
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2114
_diffrn_reflns_point_group_measured_fraction_full 0.622
_diffrn_reflns_point_group_measured_fraction_max 0.629
_diffrn_reflns_theta_full        0.863
_diffrn_reflns_theta_max         0.888
_diffrn_reflns_theta_min         0.067
_diffrn_source                   electron
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_colour            'green blue'
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_description       'powder crystal'
_exptl_crystal_F_000             144
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       1167(24)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.735
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         1107
_refine_ls_number_restraints     187
_refine_ls_restrained_S_all      1.745
_refine_ls_R_factor_all          0.2761
_refine_ls_R_factor_gt           0.2099
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4918
_refine_ls_wR_factor_ref         0.5370
_reflns_Friedel_coverage         0.000
_reflns_number_gt                524
_reflns_number_total             1107
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc03014e3.cif
_cod_data_source_block           TGU9
_cod_depositor_comments
'Adding full bibliography for 1574771--1574774.cif.'
_cod_original_cell_volume        817.4(10)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               1574774
_shelx_shelxl_version_number     2019/3
_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+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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
S3 S 0.2061(8) 0.750000 0.6696(6) 0.063(4) Uani 1 2 d DS TU P . .
S2 S 0.8536(7) 0.750000 0.6795(7) 0.064(4) Uani 1 2 d DS TU P . .
Cr1 Cr 1.000000 0.500000 0.500000 0.137(5) Uani 1 2 d DS U P . .
C21 C 0.5972(12) 0.750000 0.5264(9) 0.049(5) Uani 1 2 d DS TU P . .
H21 H 0.677643 0.750000 0.494120 0.059 Uiso 1 2 calc R U P . .
C22 C 0.5883(8) 0.750000 0.6455(8) 0.048(5) Uani 1 2 d DS TU P . .
C17 C 0.3622(10) 0.750000 0.6163(8) 0.051(5) Uani 1 2 d DS TU P . .
C16 C 0.4692(8) 0.750000 0.6907(7) 0.046(5) Uani 1 2 d DS TU P . .
O11 O 0.4436(16) 0.750000 1.0448(13) 0.081(7) Uani 1 2 d DS TU P . .
C15 C 0.4637(12) 0.750000 0.8097(7) 0.044(5) Uani 1 2 d DS TU P . .
H15 H 0.383256 0.750000 0.841963 0.053 Uiso 1 2 calc R U P . .
O9 O 0.6119(13) 0.750000 0.2915(11) 0.067(6) Uani 1 2 d DS TU P . .
C14 C 0.5686(11) 0.750000 0.8841(9) 0.056(6) Uani 1 2 d DS TU P . .
C24 C 0.6865(13) 0.750000 0.8380(9) 0.052(5) Uani 1 2 d DS TU P . .
H24 H 0.760316 0.750000 0.886016 0.062 Uiso 1 2 calc R U P . .
C13 C 0.5523(15) 0.750000 1.0112(12) 0.070(7) Uani 1 2 d DS TU P . .
C19 C 0.4903(10) 0.750000 0.4546(10) 0.053(5) Uani 1 2 d DS TU P . .
C23 C 0.6941(9) 0.750000 0.7195(9) 0.050(5) Uani 1 2 d DS TU P . .
C20 C 0.5068(13) 0.750000 0.3265(10) 0.052(5) Uani 1 2 d DS TU P . .
C18 C 0.3700(11) 0.750000 0.4970(9) 0.057(5) Uani 1 2 d DS TU P . .
H18 H 0.297197 0.750000 0.447733 0.068 Uiso 1 2 calc R U P . .
O5 O 0.8638(11) 0.555(3) 0.6109(13) 0.084(5) Uani 1 1 d D U . . .
O12 O 0.6582(15) 0.750000 1.0746(12) 0.075(6) Uani 1 2 d DS TU P . .
O8 O 0.2002(15) 0.935(2) 0.7359(15) 0.110(6) Uani 1 1 d D U . . .
O7 O 0.1148(16) 0.750000 0.5664(14) 0.093(7) Uani 1 2 d DS TU P . .
O6 O 1.037(2) 0.250000 0.6021(17) 0.105(7) Uani 1 2 d DS TU P . .
H6 H 1.065527 0.250000 0.680007 0.131 Uiso 1 2 calc DR U P . .
O4 O 0.9369(18) 0.750000 0.7778(15) 0.102(8) Uani 1 2 d S TU P . .
H12 H 0.642(7) 0.750000 1.153(2) 0.24(12) Uiso 1 2 d DS . P . .
O10 O 0.3980(13) 0.750000 0.2664(12) 0.069(6) Uani 1 2 d DS TU P . .
H10 H 0.419(6) 0.750000 0.189(2) 0.18(8) Uiso 1 2 d DS . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 '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'
Cr Cr 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O8 S3 O8 114.3(16) . 4_575 ?
O8 S3 O7 112.9(10) . . ?
O8 S3 O7 112.9(10) 4_575 . ?
O8 S3 C17 104.2(7) . . ?
O8 S3 C17 104.2(7) 4_575 . ?
O7 S3 C17 107.4(8) . . ?
O4 S2 O5 111.8(8) . 4_575 ?
O4 S2 O5 111.8(7) . . ?
O5 S2 O5 115.0(14) 4_575 . ?
O4 S2 C23 111.2(9) . . ?
O5 S2 C23 103.1(6) 4_575 . ?
O5 S2 C23 103.1(6) . . ?
O5 Cr1 O5 180.0 . 3_766 ?
O5 Cr1 O6 84.0(7) . . ?
O5 Cr1 O6 96.0(7) 3_766 . ?
O5 Cr1 O6 96.0(7) . 3_766 ?
O5 Cr1 O6 84.0(7) 3_766 3_766 ?
O6 Cr1 O6 180.0 . 3_766 ?
O5 Cr1 O7 92.6(6) . 1_655 ?
O5 Cr1 O7 87.4(6) 3_766 1_655 ?
O6 Cr1 O7 107.4(6) . 1_655 ?
O6 Cr1 O7 72.6(6) 3_766 1_655 ?
O5 Cr1 O7 87.4(6) . 3_666 ?
O5 Cr1 O7 92.6(6) 3_766 3_666 ?
O6 Cr1 O7 72.6(6) . 3_666 ?
O6 Cr1 O7 107.4(6) 3_766 3_666 ?
O7 Cr1 O7 180.0 1_655 3_666 ?
C19 C21 C22 121.1(11) . . ?
C16 C22 C23 119.4(9) . . ?
C16 C22 C21 118.3(9) . . ?
C23 C22 C21 122.3(9) . . ?
C18 C17 C16 122.6(10) . . ?
C18 C17 S3 115.7(8) . . ?
C16 C17 S3 121.7(7) . . ?
C22 C16 C15 116.8(9) . . ?
C22 C16 C17 119.6(8) . . ?
C15 C16 C17 123.6(9) . . ?
C14 C15 C16 124.2(10) . . ?
C24 C14 C15 118.4(10) . . ?
C24 C14 C13 121.7(11) . . ?
C15 C14 C13 119.9(10) . . ?
C14 C24 C23 118.3(11) . . ?
O11 C13 O12 127.6(16) . . ?
O11 C13 C14 117.3(14) . . ?
O12 C13 C14 115.2(13) . . ?
C21 C19 C18 122.0(11) . . ?
C21 C19 C20 118.4(10) . . ?
C18 C19 C20 119.6(10) . . ?
C24 C23 C22 122.9(10) . . ?
C24 C23 S2 110.6(8) . . ?
C22 C23 S2 126.5(8) . . ?
O9 C20 O10 128.4(13) . . ?
O9 C20 C19 118.5(12) . . ?
O10 C20 C19 113.0(11) . . ?
C19 C18 C17 116.4(11) . . ?
S2 O5 Cr1 124.0(9) . . ?
S3 O7 Cr1 128.2(4) . 1_455 ?
S3 O7 Cr1 128.2(4) . 2_656 ?
Cr1 O7 Cr1 98.0(6) 1_455 2_656 ?
Cr1 O6 Cr1 105.6(9) 2_746 . ?
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
S3 O8 1.440(10) . ?
S3 O8 1.440(10) 4_575 ?
S3 O7 1.522(16) . ?
S3 C17 1.800(12) . ?
S2 O4 1.43(2) . ?
S2 O5 1.517(14) 4_575 ?
S2 O5 1.517(14) . ?
S2 C23 1.781(12) . ?
Cr1 O5 2.015(12) . ?
Cr1 O5 2.015(12) 3_766 ?
Cr1 O6 2.058(12) . ?
Cr1 O6 2.058(12) 3_766 ?
Cr1 O7 2.172(10) 1_655 ?
Cr1 O7 2.172(10) 3_666 ?
C21 C19 1.391(9) . ?
C21 C22 1.400(9) . ?
C22 C16 1.395(5) . ?
C22 C23 1.396(5) . ?
C17 C18 1.402(9) . ?
C17 C16 1.409(9) . ?
C16 C15 1.395(5) . ?
O11 C13 1.238(16) . ?
C15 C14 1.392(9) . ?
O9 C20 1.208(14) . ?
C14 C24 1.387(10) . ?
C14 C13 1.503(15) . ?
C24 C23 1.391(9) . ?
C13 O12 1.328(16) . ?
C19 C18 1.393(10) . ?
C19 C20 1.516(14) . ?
C20 O10 1.334(15) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O6 H6 O8 0.95 2.59 3.09(3) 113.4 1_645 yes
O6 H6 O8 0.95 2.59 3.09(3) 113.4 4_675 yes
O12 H12 O9 0.94(2) 1.66(3) 2.604(18) 179(7) 1_556 yes
O10 H10 O11 0.94(2) 1.72(3) 2.66(2) 175(6) 1_554 yes
