Electrocatalytic hydrogen production by CN– substituted cobalt triaryl corroles
Liu, Zheng-Yan; Lai, Jia-Wei; Yang, Gang; Ren, Bao-Ping; Lv, Zhou-Yan; Si, Li-Ping; Zhang, Hao; Liu, Hai-Yang; Catalysis Science & Technology 12 (2022) 5125–5135; doi:10.1039/D2CY00606E

data_1567159
_publ_section_title
;
 Electrocatalytic hydrogen production by CN-- substituted cobalt triaryl
 corroles
;
_journal_issue                   16
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              5125
_journal_page_last               5135
_journal_paper_doi               10.1039/D2CY00606E
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C56 H37 Co N5 P'
_chemical_formula_sum            'C56 H37 Co N5 P'
_chemical_formula_weight         869.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-07-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-10-15 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                77.514(5)
_cell_angle_beta                 83.542(6)
_cell_angle_gamma                79.876(6)
_cell_formula_units_Z            2
_cell_length_a                   9.7214(18)
_cell_length_b                   12.920(2)
_cell_length_c                   17.269(3)
_cell_measurement_reflns_used    3109
_cell_measurement_temperature    150
_cell_measurement_theta_max      23.773
_cell_measurement_theta_min      2.222
_cell_volume                     2078.5(6)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1267
_diffrn_reflns_av_unetI/netI     0.1867
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21831
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.398
_diffrn_reflns_theta_min         2.134
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1169 before and 0.0720 after correction. The Ratio of minimum to maximum transmission is 0.8324. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1912
_refine_ls_R_factor_gt           0.0810
_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^)+(0.0433P)^2^+1.6528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1739
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4129
_reflns_number_total             8338
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cy00606e2.cif
_cod_data_source_block           rbp_0m
_cod_depositor_comments
'Adding full bibliography for 1567159--1567160.cif.'
_cod_original_cell_volume        2078.4(7)
_cod_database_code               1567159
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.985
_shelx_estimated_absorpt_t_min   0.961
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C10(H10), C36(H36), C25(H25), C30(H30), C26(H26), C52(H52),
 C44(H44), C37(H37), C39(H39), C50(H50), C42(H42), C53(H53), C32(H32), C11(H11),
  C45(H45), C55(H55), C31(H31), C33(H33), C7(H7), C43(H43), C22(H22), C41(H41),
 C56(H56), C21(H21), C54(H54), C6(H6), C19(H19), C48(H48), C47(H47), C49(H49),
 C4(H4), C18(H18), C3(H3), C15(H15), C16(H16), C17(H17)
;
_olex2_submission_special_instructions 'No special instructions were received'