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_7134867
_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         '4(C39 H20 F10 N4 O2), C H2 Cl2'
_chemical_formula_sum            'C157 H82 Cl2 F40 N16 O8'
_chemical_formula_weight         3151.28
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_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-02-04 deposited with the CCDC.	2025-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'XtaLAB Synergy-S'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.992
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_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
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_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.972
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_exptl_absorpt_correction_T_min  0.693
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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 violet'
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       block
_exptl_crystal_F_000             3188
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_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
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_refine_ls_extinction_method     none
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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^)+(0.0857P)^2^+11.0970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2056
_refine_ls_wR_factor_ref         0.2163
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5867
_reflns_number_total             7287
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02717a2.cif
_cod_data_source_block           Gross121R
_cod_depositor_comments
'Adding full bibliography for 7134866--7134867.cif.'
_cod_database_code               7134867
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.713
_shelx_estimated_absorpt_t_max   0.839
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_shelx_hkl_checksum              38718