Comparison of two water oxidation electrocatalysts by copper or zinc supermolecule complexes based on porphyrin ligand
Huang, Zhaodi; Zhang, Meixi; Lin, Huan; Ding, Shuo; Dong, Bin; Liu, Di; Wang, Hong; Dai, Fangna; Sun, Daofeng; RSC Advances 8 (2018) 40054–; doi:10.1039/C8RA08338J

data_7231911
_publ_section_title
;
 Comparison of two water oxidation electrocatalysts by copper or zinc
 supermolecule complexes based on porphyrin ligand
;
_journal_issue                   70
_journal_name_full               'RSC Advances'
_journal_page_first              40054
_journal_paper_doi               10.1039/C8RA08338J
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C54 H38 Cu N10 O2'
_chemical_formula_weight         922.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-28 deposited with the CCDC.
2018-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.8490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.5945(6)
_cell_length_b                   17.1635(2)
_cell_length_c                   15.3680(2)
_cell_measurement_reflns_used    16609
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      140.88
_cell_measurement_theta_min      5.78
_cell_volume                     8841.2(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  Cu
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37970
_diffrn_reflns_theta_full        70.44
_diffrn_reflns_theta_max         70.44
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    1.148
_exptl_absorpt_correction_T_max  0.8376
_exptl_absorpt_correction_T_min  0.7623
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear brownish black'
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3815
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
Combining the results of thermogravimetric analysis and the contribution of 
the electon density from the result of SQUEEZE, there are 2 DMF guest molecules per formula in the cavities of this compound.
;
_refine_diff_density_max         0.681
_refine_diff_density_min         -2.104
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1003
_refine_ls_number_reflns         16609
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.1328
_refine_ls_R_factor_gt           0.1025
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1878P)^2^+7.5149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3421
_refine_ls_wR_factor_ref         0.3772
_reflns_number_gt                9045
_reflns_number_total             16609
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ra08338j2.cif
_cod_data_source_block           p
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7231911