Substituents effects on the electrocatalytic CO<sub>2</sub> reduction by cobalt corroles in solution.
Kumar, Sachin; Fernández, Sergio; Saltsman, Irena; Fridman, Natalia; Mahammed, Atif; Miller, Alexander J. M.; Gross, Zeev; Chemical communications (Cambridge, England) 61 (2025) 12924–12927; doi:10.1039/d5cc02717a

data_7134866
_publ_section_title
;
 Substituents effects on the electrocatalytic CO<sub>2</sub> reduction by
 cobalt corroles in solution.
;
_journal_issue                   69
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12924
_journal_page_last               12927
_journal_paper_doi               10.1039/d5cc02717a
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C61 H50 Co N4 O6 P'
_chemical_formula_sum            'C61 H50 Co N4 O6 P'
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_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-02-04 deposited with the CCDC.	2025-07-23 downloaded from the CCDC.
;
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_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'XtaLAB Synergy-S'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1091
_diffrn_reflns_av_unetI/netI     0.1343
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -50
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_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
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_diffrn_reflns_theta_max         30.044
_diffrn_reflns_theta_min         2.266
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.1704
_refine_ls_R_factor_gt           0.0897
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+3.6384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1557
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11498
_reflns_number_total             23444
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02717a2.cif
_cod_data_source_block           Gross5R
_cod_depositor_comments
'Adding full bibliography for 7134866--7134867.cif.'
_cod_original_cell_volume        10342.3(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7134866
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.940
_shelx_estimated_absorpt_t_max   0.975
_shelx_res_checksum              3370
_shelx_hkl_checksum              78112