Five 3D Co(II)-MOFs constructed from 5-(2-methylimidazol-1-yl) isophthalic acid and different bis(imidazole) ligands and one of their derivatives as an efficient electrocatalyst for ORR
Yang, Ming-Xing; Yan, Rong-Zhi; Chen, Lijuan; Lin, Shen; Dalton Transactions  (2022) –; doi:10.1039/D2DT02383K

data_7711528
_publ_section_title
;
 Five 3D Co(II)-MOFs constructed from 5-(2-methylimidazol-1-yl)
 isophthalic acid and different bis(imidazole) ligands and one of their
 derivatives as an efficient electrocatalyst for ORR
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02383K
_journal_year                    2022
_chemical_formula_moiety         'C38 H33 Co2 N8 O9.50'
_chemical_formula_sum            'C38 H33 Co2 N8 O9.5'
_chemical_formula_weight         871.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-15 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.030(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1326(2)
_cell_length_b                   12.8716(3)
_cell_length_c                   14.3190(4)
_cell_measurement_reflns_used    5262
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      75.1390
_cell_measurement_theta_min      4.5930
_cell_volume                     1867.22(8)
_computing_cell_refinement       '(CrystalClear; Rigaku, 2002)'
_computing_data_collection       '(CrystalClear; Rigaku, 2002)'
_computing_data_reduction        '(CrystalClear; Rigaku, 2002)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9660
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.960
_diffrn_reflns_theta_min         4.620
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.552
_exptl_absorpt_correction_T_max  0.469
_exptl_absorpt_correction_T_min  0.423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_description       column
_exptl_crystal_F_000             894
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3749
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0542P)^2^+0.5854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0984
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3263
_reflns_number_total             3749
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02383k2.cif
_cod_data_source_block           d_CCDC1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C38 H33 Co2 N8 O9.50'
_cod_database_code               7711528
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              6219
_shelx_hkl_checksum              28766