Solvent-free construction of Cr(iii)-sulfonate coordination polymers
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; Chemical Science 16 (2025) 11823–11832; doi:10.1039/D5SC03014E

data_1574772
_publ_section_title
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 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            'C9 H10 Cr O11 S3'
_chemical_formula_weight         442.36
_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                 103.656(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9289(12)
_cell_length_b                   9.5629(10)
_cell_length_c                   15.8800(17)
_cell_measurement_reflns_used    6691
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      0.875
_cell_measurement_theta_min      0.075
_cell_volume                     1465.2(3)
_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 0.923
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'JEOL 2100'
_diffrn_measurement_method       cRED
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_R_equivalents  0.1773
_diffrn_reflns_av_unetI/netI     0.1924
_diffrn_reflns_Laue_measured_fraction_full 0.923
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6691
_diffrn_reflns_point_group_measured_fraction_full 0.923
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        0.863
_diffrn_reflns_theta_max         0.875
_diffrn_reflns_theta_min         0.075
_diffrn_source                   electron
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_colour            'green blue'
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_description       sheet
_exptl_crystal_F_000             285
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.535
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2479
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.575
_refine_ls_R_factor_all          0.2979
_refine_ls_R_factor_gt           0.2203
_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/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4813
_refine_ls_wR_factor_ref         0.5488
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1169
_reflns_number_total             2479
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc03014e3.cif
_cod_data_source_block           TGU10
_cod_depositor_comments
'Adding full bibliography for 1574771--1574774.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1574772
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              26782