#------------------------------------------------------------------------------
#$Date: 2025-07-06 17:01:04 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300566 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/47/1574773.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_1574773
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            'C15 H17 Cr O13 S3'
_chemical_formula_weight         553.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                 97.235(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0056(7)
_cell_length_b                   23.4923(13)
_cell_length_c                   7.6371(4)
_cell_measurement_reflns_used    6642
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      0.883
_cell_measurement_theta_min      0.061
_cell_volume                     1958.83(19)
_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 0.843
_diffrn_measured_fraction_theta_max 0.800
_diffrn_measurement_device_type  'Themis Z'
_diffrn_measurement_method       CRED
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_R_equivalents  0.1556
_diffrn_reflns_av_unetI/netI     0.2240
_diffrn_reflns_Laue_measured_fraction_full 0.843
_diffrn_reflns_Laue_measured_fraction_max 0.800
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6642
_diffrn_reflns_point_group_measured_fraction_full 0.843
_diffrn_reflns_point_group_measured_fraction_max 0.800
_diffrn_reflns_theta_full        0.863
_diffrn_reflns_theta_max         0.883
_diffrn_reflns_theta_min         0.061
_diffrn_source                   electron
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_colour            'green blue'
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_description       'powder crystal'
_exptl_crystal_F_000             373
_refine_diff_density_max         1.339
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3061
_refine_ls_number_restraints     211
_refine_ls_restrained_S_all      2.014
_refine_ls_R_factor_all          0.4603
_refine_ls_R_factor_gt           0.3224
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5995
_refine_ls_wR_factor_ref         0.7090
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1201
_reflns_number_total             3061
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc03014e3.cif
_cod_data_source_block           TGU8
_cod_depositor_comments
'Adding full bibliography for 1574771--1574774.cif.'
_cod_original_cell_volume        1958.8(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1574773
_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Cr1 Cr 0.0264(9) 0.6371(4) 0.1286(11) 0.018(2) Uani 1 1 d D U . . .
S3 S 0.1394(10) 0.6521(5) 0.5326(15) 0.009(3) Uani 1 1 d D U . . .
S2 S 0.2088(12) 0.5338(6) 0.0851(17) 0.022(3) Uani 1 1 d D U . . .
S4 S 0.7614(10) 0.6685(6) 0.5231(16) 0.019(3) Uani 1 1 d D U . . .
O7 O -0.106(2) 0.6891(10) 0.125(3) 0.018(5) Uani 1 1 d . U . . .
H7A H -0.115(4) 0.728(5) 0.082(12) 0.027 Uiso 1 1 d R U . . .
H7B H -0.182(10) 0.680(2) 0.170(12) 0.027 Uiso 1 1 d R U . . .
C31 C 0.4589(15) 0.3971(9) -0.073(3) 0.023(7) Uani 1 1 d D U . . .
H31 H 0.423241 0.360320 -0.087735 0.027 Uiso 1 1 calc R U . . .
C26 C 0.5742(11) 0.7388(6) 0.417(2) 0.030(7) Uani 1 1 d G U . . .
H26 H 0.638801 0.762990 0.391708 0.037 Uiso 1 1 calc R U . . .
C27 C 0.6000(9) 0.6844(6) 0.483(2) 0.012(6) Uani 1 1 d DG U . . .
C22 C 0.5055(13) 0.6490(5) 0.521(2) 0.020(6) Uani 1 1 d DG U . . .
C23 C 0.3850(11) 0.6680(6) 0.493(2) 0.016(6) Uani 1 1 d DG U . . .
C24 C 0.3591(9) 0.7225(6) 0.427(2) 0.021(7) Uani 1 1 d G U . . .
H24 H 0.276824 0.735503 0.407915 0.025 Uiso 1 1 calc R U . . .
C25 C 0.4537(14) 0.7579(5) 0.389(2) 0.018(6) Uani 1 1 d G U . . .
H25 H 0.436026 0.795080 0.344641 0.022 Uiso 1 1 calc R U . . .
O11 O 0.143(2) 0.5193(10) -0.082(3) 0.021(5) Uani 1 1 d . U . . .
O6 O -0.057(3) 0.5784(12) 0.242(4) 0.039(7) Uani 1 1 d . U . . .
H6A H -0.101449 0.549579 0.190306 0.058 Uiso 1 1 d R U . . .
H6B H -0.064100 0.575919 0.356856 0.058 Uiso 1 1 d R U . . .
O9 O 0.093(2) 0.6740(10) 0.353(3) 0.021(5) Uani 1 1 d . U . . .
C28 C 0.3672(13) 0.5416(6) 0.054(3) 0.014(6) Uani 1 1 d D U . . .
C18 C 0.2942(11) 0.6299(6) 0.527(3) 0.012(6) Uani 1 1 d D U . . .
O5 O -0.045(2) 0.6016(9) -0.096(2) 0.022(5) Uani 1 1 d D U . . .
H5A H -0.003079 0.582583 -0.171340 0.033 Uiso 1 1 d R U . . .
H5B H -0.122911 0.600983 -0.148213 0.033 Uiso 1 1 d R U . . .
C20 C 0.4313(14) 0.5542(9) 0.613(3) 0.016(6) Uani 1 1 d D U . . .
H20 H 0.450470 0.516289 0.650722 0.019 Uiso 1 1 calc R U . . .
O8 O 0.097(3) 0.6977(13) -0.013(4) 0.044(8) Uani 1 1 d . U . . .
H8A H 0.088050 0.702653 -0.122160 0.065 Uiso 1 1 d R U . . .
H8B H 0.149216 0.724228 0.030528 0.065 Uiso 1 1 d R U . . .
C21 C 0.5199(19) 0.5925(5) 0.573(3) 0.014(6) Uani 1 1 d D U . . .
H21 H 0.601216 0.578118 0.582946 0.016 Uiso 1 1 calc R U . . .
O14 O 0.155(3) 0.7021(12) 0.651(3) 0.029(6) Uani 1 1 d . U . . .
O10 O 0.165(3) 0.5884(12) 0.145(3) 0.030(6) Uani 1 1 d . U . . .
O13 O 0.067(2) 0.6074(11) 0.584(3) 0.027(6) Uani 1 1 d . U . . .
C32 C 0.5824(16) 0.4047(7) -0.087(4) 0.042(9) Uani 1 1 d D U . . .
H32 H 0.631108 0.373896 -0.119475 0.051 Uiso 1 1 calc R U . . .
C29 C 0.4377(4) 0.4967(6) 0.005(3) 0.022(6) Uani 1 1 d D U . . .
O16 O 0.816(3) 0.7143(12) 0.453(3) 0.034(6) Uani 1 1 d . U . . .
C30 C 0.3873(19) 0.4433(6) -0.035(4) 0.037(8) Uani 1 1 d D U . . .
H30 H 0.301546 0.438174 -0.037497 0.044 Uiso 1 1 calc R U . . .
O12 O 0.206(2) 0.4924(10) 0.219(3) 0.030(6) Uani 1 1 d D U . . .
C19 C 0.3124(18) 0.5753(6) 0.595(3) 0.041(9) Uani 1 1 d D U . . .
H19 H 0.246335 0.553395 0.627639 0.049 Uiso 1 1 calc R U . . .
O15 O 0.783(3) 0.6667(13) 0.718(4) 0.039(7) Uani 1 1 d . U . . .
O17 O 0.781(2) 0.6138(11) 0.432(3) 0.028(6) Uani 1 1 d . U . . .
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
O7 Cr1 O10 175.8(12) . . ?
O7 Cr1 O6 93.3(12) . . ?
O10 Cr1 O6 88.0(12) . . ?
O7 Cr1 O9 86.0(10) . . ?
O10 Cr1 O9 89.9(11) . . ?
O6 Cr1 O9 94.1(12) . . ?
O7 Cr1 O5 92.4(10) . . ?
O10 Cr1 O5 91.7(12) . . ?
O6 Cr1 O5 85.9(12) . . ?
O9 Cr1 O5 178.4(12) . . ?
O7 Cr1 O8 83.4(12) . . ?
O10 Cr1 O8 95.7(13) . . ?
O6 Cr1 O8 173.1(13) . . ?
O9 Cr1 O8 91.7(12) . . ?
O5 Cr1 O8 88.2(12) . . ?
O13 S3 O14 116.8(16) . . ?
O13 S3 O9 111.8(16) . . ?
O14 S3 O9 106.8(15) . . ?
O13 S3 C18 111.5(13) . . ?
O14 S3 C18 102.2(14) . . ?
O9 S3 C18 106.9(13) . . ?
O12 S2 O11 115.4(17) . . ?
O12 S2 O10 109.7(17) . . ?
O11 S2 O10 109.9(17) . . ?
O12 S2 C28 106.0(15) . . ?
O11 S2 C28 107.4(14) . . ?
O10 S2 C28 108.2(14) . . ?
O16 S4 O15 113.0(18) . . ?
O16 S4 O17 113.4(17) . . ?
O15 S4 O17 115.6(17) . . ?
O16 S4 C27 104.2(15) . . ?
O15 S4 C27 101.9(15) . . ?
O17 S4 C27 107.2(13) . . ?
C32 C31 C30 120(2) . . ?
C27 C26 C25 120.0 . . ?
C26 C27 C22 120.0 . . ?
C26 C27 S4 113.8(10) . . ?
C22 C27 S4 126.1(10) . . ?
C27 C22 C23 120.0 . . ?
C27 C22 C21 124.7(13) . . ?
C23 C22 C21 115.1(13) . . ?
C18 C23 C22 117.3(12) . . ?
C18 C23 C24 122.7(12) . . ?
C22 C23 C24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C24 C25 C26 120.0 . . ?
S3 O9 Cr1 133.9(16) . . ?
C32 C28 C29 121.0(15) 3_665 . ?
C32 C28 S2 116.1(12) 3_665 . ?
C29 C28 S2 122.9(10) . . ?
C23 C18 C19 126.2(15) . . ?
C23 C18 S3 121.8(11) . . ?
C19 C18 S3 110.6(11) . . ?
C21 C20 C19 115(2) . . ?
C20 C21 C22 128.6(19) . . ?
S2 O10 Cr1 143.0(18) . . ?
C28 C32 C31 118.2(19) 3_665 . ?
C29 C29 C30 117.3(18) 3_665 . ?
C29 C29 C28 121.1(15) 3_665 . ?
C30 C29 C28 121.6(11) . . ?
C31 C30 C29 122(2) . . ?
C20 C19 C18 117.2(19) . . ?
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
Cr1 O7 1.90(3) . ?
Cr1 O10 1.90(3) . ?
Cr1 O6 1.92(3) . ?
Cr1 O9 1.98(2) . ?
Cr1 O5 1.979(16) . ?
Cr1 O8 2.00(3) . ?
S3 O13 1.41(3) . ?
S3 O14 1.48(3) . ?
S3 O9 1.49(2) . ?
S3 C18 1.788(10) . ?
S2 O12 1.417(17) . ?
S2 O11 1.42(3) . ?
S2 O10 1.46(3) . ?
S2 C28 1.798(10) . ?
S4 O16 1.37(3) . ?
S4 O15 1.48(3) . ?
S4 O17 1.49(3) . ?
S4 C27 1.802(9) . ?
C31 C32 1.3900(11) . ?
C31 C30 1.3900(11) . ?
C26 C27 1.3900 . ?
C26 C25 1.3900 . ?
C27 C22 1.3900 . ?
C22 C23 1.3900 . ?
C22 C21 1.390(2) . ?
C23 C18 1.390(2) . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C28 C32 1.3900(11) 3_665 ?
C28 C29 1.3901(11) . ?
C18 C19 1.3900(11) . ?
C20 C21 1.390(2) . ?
C20 C19 1.3900(11) . ?
C29 C29 1.3900(11) 3_665 ?
C29 C30 1.3901(11) . ?
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
O7 H7A O16 0.98 1.77 2.70(4) 156.7 4_475 yes
O7 H7B O16 0.96 2.31 2.81(3) 111.4 1_455 yes
O7 H7B O17 0.96 2.61 3.30(4) 128.9 1_455 yes
O6 H6B O17 0.89 2.07 2.57(4) 114.7 1_455 yes
O5 H5B O12 0.90 2.41 2.91(3) 115.3 3_565 yes
O5 H5A O13 0.90 2.19 2.87(3) 132.6 1_554 yes
O8 H8A O14 0.83 1.97 2.72(4) 150.2 1_554 yes
O8 H8B O14 0.88 1.96 2.70(4) 141.4 4_575 yes
