Water Oxidation Catalysis by Mono- and Binuclear Iron Corroles
Sinha, Woormileela; Mahammed, Atif; Fridman, Natalia; Gross, Zeev; ACS Catalysis  (2020) 3764–; doi:10.1021/acscatal.9b05382

data_4517478
_publ_section_title
;
 Water Oxidation Catalysis by Mono- and Binuclear Iron Corroles
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              3764
_journal_paper_doi               10.1021/acscatal.9b05382
_journal_year                    2020
_chemical_formula_moiety         'C84 H24 F30 Fe2 N10, C5 N, C2 H3 N, C2 N'
_chemical_formula_sum            'C93 H27 F30 Fe2 N13'
_chemical_formula_weight         2007.97
_chemical_name_common            'Gross184b (Woormi)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                73.575(2)
_cell_angle_beta                 89.177(3)
_cell_angle_gamma                66.103(4)
_cell_formula_units_Z            2
_cell_length_a                   14.7609(10)
_cell_length_b                   16.1284(12)
_cell_length_c                   20.1218(14)
_cell_measurement_reflns_used    14954
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.190
_cell_measurement_theta_min      1.449
_cell_volume                     4173.5(5)
_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    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 95
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51180
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.190
_diffrn_reflns_theta_max         25.190
_diffrn_reflns_theta_min         1.449
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_description       block
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1229
_refine_ls_number_reflns         14954
_refine_ls_number_restraints     418
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1114P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1721
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12899
_reflns_number_total             14954
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs9b05382_si_004.cif
_cod_data_source_block           Gross184b
_cod_database_code               4517478
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.883
_shelx_estimated_absorpt_t_max   0.920
_shelx_res_checksum              48274
_shelx_hkl_checksum              12943