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_7132008
_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            'C44 H18 Cu F10 N4'
_chemical_formula_weight         856.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                 111.988(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.085(4)
_cell_length_b                   9.9686(17)
_cell_length_c                   12.308(3)
_cell_measurement_reflns_used    8.1221
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.334
_cell_measurement_theta_min      2.5075
_cell_volume                     1716.2(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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  0.0341
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            41782
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.509
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_description       block
_exptl_crystal_F_000             858
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.7076
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+1.4305P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0738
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3326
_reflns_number_total             3501
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc03104g2.cif
_cod_data_source_block           PXY20230311_0m_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7132008
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              38987
_shelx_hkl_checksum              66208