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_7717539
_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            'C21 H20 Co N2 O6'
_chemical_formula_weight         455.32
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_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                91.168(2)
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_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      3.08
_cell_volume                     930.19(15)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_Laue_measured_fraction_full 0.961
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_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7318
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         3.086
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_description       sheet
_exptl_crystal_F_000             470
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
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_refine_ls_extinction_coef       0.013(5)
_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   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0695
_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^)+(0.1378P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.2292
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1998
_reflns_number_total             3510
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03000a2.cif
_cod_data_source_block           co
_cod_depositor_comments
'Adding full bibliography for 7717538--7717541.cif.'
_cod_database_code               7717539
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.869
_shelx_estimated_absorpt_t_max   0.953
_shelx_res_checksum              55975
_shelx_hkl_checksum              65317