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_1574774
_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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4918
_refine_ls_wR_factor_ref         0.5370
_reflns_Friedel_coverage         0.000
_reflns_number_gt                524
_reflns_number_total             1107
_reflns_threshold_expression     'I > 2\s(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_res_checksum              15752