The electron-donating effect of methyl in pyridine-2-thiol cobalt complexes regulating electrocatalytic reduction of CO<sub>2</sub>.
Guo, Shipeng; Liu, Yipei; Lin, Chenchen; Xie, Lingfeng; Yi, Xiaoyi; He, Piao; Dalton transactions (Cambridge, England : 2003) 54 (2025) 17078–17082; doi:10.1039/d5dt01953b

data_7719903
_publ_section_title
;
 The electron-donating effect of methyl in pyridine-2-thiol cobalt
 complexes regulating electrocatalytic reduction of CO<sub>2</sub>.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17078
_journal_page_last               17082
_journal_paper_doi               10.1039/d5dt01953b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C22 H20 Co N4 S2, Cl'
_chemical_formula_sum            'C22 H20 Cl Co N4 S2'
_chemical_formula_weight         498.92
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-05-27 deposited with the CCDC.	2025-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.440(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3638(6)
_cell_length_b                   16.0559(8)
_cell_length_c                   11.2220(4)
_cell_measurement_reflns_used    5279
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.56
_cell_measurement_theta_min      3.03
_cell_volume                     2209.18(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'APEX2 CCD detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            38413
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         2.090
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0436P)^2^+1.0733P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3943
_reflns_number_total             4818
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01953b2.cif
_cod_data_source_block           1_CCDC1
_cod_original_cell_volume        2209.17(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7719903
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.785
_shelx_estimated_absorpt_t_max   0.809
_shelx_res_checksum              69280