Co(iii) corroles with pendant amidophenol and amidopyridine as proton-relay arms to facilitate the electrocatalytic hydrogen evolution reaction
Cao, Xu-You; Xu, Shi-Yin; Wu, Ling-Wei; Qiu, Yi-Feng; Zhang, Hao; Si, Li-Ping; Wang, Li-Ming; Liu, Hai-Yang; Catalysis Science & Technology 14 (2024) 5608–5615; doi:10.1039/D4CY00677A

data_1572236
_publ_section_title
;
 Co(iii) corroles with pendant amidophenol and amidopyridine as
 proton-relay arms to facilitate the electrocatalytic hydrogen evolution
 reaction
;
_journal_issue                   19
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              5608
_journal_page_last               5615
_journal_paper_doi               10.1039/D4CY00677A
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C22 H25 Fe N'
_chemical_formula_weight         359.28
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   'at N from difmap, others geom'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc7v90c
_audit_creation_method           SHELXL-97
_audit_update_record
;
2004-03-15 deposited with the CCDC.	2024-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.77(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.888(1)
_cell_length_b                   7.319(1)
_cell_length_c                   11.070(1)
_cell_measurement_temperature    198(2)
_cell_volume                     881.74(17)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SCHAKAL (Keller, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_av_sigmaI/netI    0.0749
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7860
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         26.30
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  0.9584
_exptl_absorpt_correction_T_min  0.7535
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3323
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0079P)^2^+0.6023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                2734
_reflns_number_total             3323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4cy00677a2.cif
_cod_data_source_block           erk2506
_cod_depositor_comments
'Adding full bibliography for 1572236--1572237.cif.'
_cod_original_sg_symbol_H-M      P21
_cod_database_code               1572236