Cobalt Corrole Catalyst for Efficient Hydrogen Evolution Reaction from H2O under Ambient Conditions: Reactivity, Spectroscopy, and Density Functional Theory Calculations
Biswajit Mondal; Kushal Sengupta; Atanu Rana; Atif Mahammed; Mark Botoshansky; Somdatta Ghosh Dey; Zeev Gross; Abhishek Dey; Inorganic Chemistry 52 (2013) 3381–3387; doi:10.1021/ic4000473

data_4334245
_publ_section_title
;
 Cobalt Corrole Catalyst for Efficient Hydrogen Evolution Reaction from
 H2O under Ambient Conditions: Reactivity, Spectroscopy, and Density
 Functional Theory Calculations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3381
_journal_page_last               3387
_journal_paper_doi               10.1021/ic4000473
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C52.5 H13 Co F23 N6'
_chemical_formula_weight         1223.62
_chemical_name_common            'Grosss-41 (Atif)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.246(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   36.763(2)
_cell_length_b                   19.7464(9)
_cell_length_c                   26.072(1)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.46
_cell_volume                     18912.1(15)
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'Mercury  2.4'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX2 DUO'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            32722
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.40
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_T_max  0.9241
_exptl_absorpt_correction_T_min  0.7841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_description       cubic
_exptl_crystal_F_000             9664
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1447
_refine_ls_number_reflns         16910
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1810P)^2^+13.3411P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2301
_refine_ls_wR_factor_ref         0.2606
_reflns_number_gt                10922
_reflns_number_total             16910
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4000473_si_002.cif
_cod_data_source_block           Gross-41
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C52.50 H13 Co F23 N6'
_cod_database_code               4334245