Four 3D Co(ii) MOFs based on 2,4,6-tris(4-pyridyl)-1,3,5-triazine and polycarboxylic acid ligands and their derivatives as efficient electrocatalysts for oxygen reduction reaction.
Yang, Ming-Xing; Chen, Li-Juan; Ye, Yan-Zhu; Lin, Xing-Ye; Lin, Shen; Dalton transactions (Cambridge, England : 2003) 50 (2021) 4904–4913; doi:10.1039/d1dt00005e

data_7706782
_publ_section_title
;
 Four 3D Co(ii) MOFs based on 2,4,6-tris(4-pyridyl)-1,3,5-triazine and
 polycarboxylic acid ligands and their derivatives as efficient
 electrocatalysts for oxygen reduction reaction.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4904
_journal_page_last               4913
_journal_paper_doi               10.1039/d1dt00005e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C102 H84 Cl2 Co4 N28 O17'
_chemical_formula_sum            'C102 H84 Cl2 Co4 N28 O17'
_chemical_formula_weight         2280.59
_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
;
2020-12-31 deposited with the CCDC.	2021-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.757(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   13.682(3)
_cell_length_c                   26.863(7)
_cell_measurement_reflns_used    8473
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_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      2.1029
_cell_volume                     5044(2)
_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 28.5714
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0368
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            26841
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.167
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         8590
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      20.495
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0886P)^2^+7.5993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1678
_refine_ls_wR_factor_ref         0.1734
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7645
_reflns_number_total             8590
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00005e2.cif
_cod_data_source_block           C102H84Cl2Co4N28O17
_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 

 Adding full bibliography for 7706780--7706783.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7706782
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              86130