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_7711526
_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         'C12 H11 Co N2 O5.50'
_chemical_formula_sum            'C12 H11 Co N2 O5.5'
_chemical_formula_weight         330.16
_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-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                 104.339(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9453(10)
_cell_length_b                   18.0179(18)
_cell_length_c                   7.1046(14)
_cell_measurement_reflns_used    1304
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2750
_cell_measurement_theta_min      4.1900
_cell_volume                     1233.4(3)
_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      293(2)
_diffrn_detector_area_resol_mean 16.0395
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5510
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         3.168
_exptl_absorpt_coefficient_mu    1.418
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_description       column
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2424
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+1.4904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1197
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1794
_reflns_number_total             2424
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02383k2.cif
_cod_data_source_block           d
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12 H11 Co N2 O5.50'
_cod_database_code               7711526
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              76208
_shelx_hkl_checksum              46782