Cu(III)Triarylcorroles with Asymmetric Push-Pull meso-Substitutions: Tunable Molecular Electrochemically Catalyzed Hydrogen Evolution
Liang, Xu; Niu, Yingjie; Zhang, Qianchong; Mack, John; Yi, Xiao-Yi; Hlatshwayo, Zweli; Nyokong, Tebello; Li, Minzhi; Zhu, Weihua; Dalton Trans.  (2017) –; doi:10.1039/C7DT00716G

data_7042665
_publ_section_title
;
 Cu(III)Triarylcorroles with Asymmetric Push-Pull meso-Substitutions:
 Tunable Molecular Electrochemically Catalyzed Hydrogen Evolution
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00716G
_journal_year                    2017
_chemical_formula_sum            'C46 H34 Cu N7 O4'
_chemical_formula_weight         812.34
_chemical_name_systematic
Cu(III)-5,15-(m-nitrophenyl)-10-(p-dimethylamino-phenyl)corrole
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-27 deposited with the CCDC.
2017-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                71.592(14)
_cell_angle_beta                 82.114(14)
_cell_angle_gamma                80.691(15)
_cell_formula_units_Z            2
_cell_length_a                   8.525(2)
_cell_length_b                   12.695(4)
_cell_length_c                   18.656(5)
_cell_measurement_reflns_used    1942
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.05
_cell_measurement_theta_min      2.33
_cell_volume                     1882.5(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1499
_diffrn_reflns_av_unetI/netI     0.1838
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20148
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.311
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.637
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         6602
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1865
_refine_ls_R_factor_gt           0.0689
_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^)+(0.0650P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1634
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3084
_reflns_number_total             6602
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00716g2.cif
_cod_data_source_block           k
_cod_original_cell_volume        1882.6(9)
_cod_database_code               7042665
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.785
_shelx_estimated_absorpt_t_max   0.939
_shelx_res_checksum              28039