New cobalt-based metal-organic frameworks for catalysing sulfite in the degradation of reactive brilliant red.
Zhang, Yi-Ru; Liang, Yan-Bing; Jian, Dan; Wu, Jian-Zhong; Ou, Yong-Cong; Dalton transactions (Cambridge, England : 2003) 54 (2025) 1222–1230; doi:10.1039/d4dt03000a

data_7717541
_publ_section_title
;
 New cobalt-based metal-organic frameworks for catalysing sulfite in the
 degradation of reactive brilliant red.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1222
_journal_page_last               1230
_journal_paper_doi               10.1039/d4dt03000a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C33 H28 Co2 N4 O9'
_chemical_formula_weight         742.45
_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-09-30 deposited with the CCDC.	2024-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_c                   13.6522(4)
_cell_measurement_reflns_used    25283
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      67.394
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_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1047
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23630
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
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_diffrn_reflns_theta_max         68.314
_diffrn_reflns_theta_min         3.171
_exptl_absorpt_coefficient_mu    7.598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_transmission_factor_max   0.7531
_exptl_transmission_factor_min   0.4563
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.0030(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         3485
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0769
_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^)+(0.0979P)^2^+6.6704P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1953
_refine_ls_wR_factor_ref         0.2164
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2514
_reflns_number_total             3485
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03000a2.cif
_cod_data_source_block           1_a_sq
_cod_depositor_comments
'Adding full bibliography for 7717538--7717541.cif.'
_cod_database_code               7717541
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.395
_shelx_estimated_absorpt_t_max   0.618
_shelx_res_checksum              85450
_shelx_hkl_checksum              57799
_shelx_fab_checksum              92113