Electrocatalytic hydrogen evolution media with a copper porphyrin bearing meso-(o-carborane) substituents
Peng, Xinyang; Han, Jinxiu; Li, Xialiang; Liu, Guijun; Xu, Yuhan; Peng, Yuxin; Nie, Shuai; Li, Wenzi; Li, Xinrui; Chen, Zhuo; Peng, Haonan; Cao, Rui; Fang, Yu; Chemical Communications  (2023) –; doi:10.1039/D3CC03104G

data_7132007
_publ_section_title
;
 Electrocatalytic hydrogen evolution media with a copper porphyrin bearing
 meso-(o-carborane) substituents
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC03104G
_journal_year                    2023
_chemical_formula_sum            'C47 H36 Cu F10 N4 Si2'
_chemical_formula_weight         966.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-06-21 deposited with the CCDC.	2023-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.824(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.2143(18)
_cell_length_b                   6.3478(6)
_cell_length_c                   29.627(2)
_cell_measurement_reflns_used    9521
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.368
_cell_measurement_theta_min      3.2915
_cell_volume                     4310.3(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       multi-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            47315
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.398
_diffrn_reflns_theta_min         3.291
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6270
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       block
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.6270
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0633P)^2^+7.7912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1221
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4102
_reflns_number_total             4343
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc03104g2.cif
_cod_data_source_block           pxy20230418_0m_a_sq
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7132007
_shelx_shelxl_version_number     2014/7
_exptl_absorpt_special_details   sadabs
_shelx_res_checksum              18069
_shelx_hkl_checksum              29413
_shelx_fab_checksum              97128