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_1574771
_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            'C20 H26 Cr2 O20 S4'
_chemical_formula_weight         818.66
_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                 93.509(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.006(3)
_cell_length_b                   7.772(2)
_cell_length_c                   18.214(4)
_cell_measurement_reflns_used    3481
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      0.871
_cell_measurement_theta_min      0.079
_cell_volume                     1555.1(7)
_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 0.651
_diffrn_measured_fraction_theta_max 0.644
_diffrn_measurement_device_type  electron
_diffrn_measurement_method       cRED
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_R_equivalents  0.1639
_diffrn_reflns_av_unetI/netI     0.2346
_diffrn_reflns_Laue_measured_fraction_full 0.651
_diffrn_reflns_Laue_measured_fraction_max 0.644
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3481
_diffrn_reflns_point_group_measured_fraction_full 0.651
_diffrn_reflns_point_group_measured_fraction_max 0.644
_diffrn_reflns_theta_full        0.863
_diffrn_reflns_theta_max         0.871
_diffrn_reflns_theta_min         0.079
_diffrn_source                   0.02510
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_colour            'green blue'
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_description       'powder crystal'
_exptl_crystal_F_000             271
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.621
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         1864
_refine_ls_number_restraints     146
_refine_ls_restrained_S_all      1.620
_refine_ls_R_factor_all          0.3998
_refine_ls_R_factor_gt           0.2466
_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          0.5482
_refine_ls_wR_factor_ref         0.6155
_reflns_Friedel_coverage         0.000
_reflns_number_gt                604
_reflns_number_total             1864
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc03014e3.cif
_cod_data_source_block           TGU7
_cod_depositor_comments
'Adding full bibliography for 1574771--1574774.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1574771
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              47072