Electronic Structure of Cobalt-Corrole-Pyridine Complexes: Noninnocent Five-Coordinate Co(II) Corrole-Radical States.
Ganguly, Sumit; Conradie, Jeanet; Bendix, Jesper; Gagnon, Kevin J.; McCormick, Laura J.; Ghosh, Abhik; The journal of physical chemistry. A 121 (2017) 9589–9598; doi:10.1021/acs.jpca.7b09440

data_1548426
_publ_section_title
;
 Electronic Structure of Cobalt-Corrole-Pyridine Complexes: Noninnocent
 Five-Coordinate Co(II) Corrole-Radical States.
;
_journal_issue                   50
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              9589
_journal_page_last               9598
_journal_paper_doi               10.1021/acs.jpca.7b09440
_journal_volume                  121
_journal_year                    2017
_chemical_formula_sum            'C52 H33 Br8 Cl6 Co N6'
_chemical_formula_weight         1652.75
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'intrinsic phasing'
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_cell_angle_beta                 96.297(3)
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_cell_length_a                   15.5987(6)
_cell_length_b                   20.4468(8)
_cell_length_c                   17.4670(7)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.421
_cell_measurement_theta_min      2.295
_cell_volume                     5537.4(4)
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_computing_data_reduction        'SAINT V8.34A Bruker-AXS, Madison WI'
_computing_molecular_graphics
;
Bruker SHELXTL Bruker-AXS, Madison WI
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
and local programs
;
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
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_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_min         2.113
_diffrn_source
;
Advanced Light Source, station 11.3.1
;
_exptl_absorpt_coefficient_mu    7.928
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_exptl_absorpt_correction_T_min  0.643
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_exptl_crystal_colour            red
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_exptl_crystal_description       blade
_exptl_crystal_F_000             3184
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_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.909
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9842
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0483
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+36.0509P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1202
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7297
_reflns_number_total             9842
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           CoE
_cod_depositor_comments
'Adding full bibliography for 1548425--1548426.cif.'
_cod_database_code               1548426
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.450
_shelx_estimated_absorpt_t_max   0.858
_shelx_res_checksum              7549
_shelx_hkl_checksum              59643