Chromium Corroles in Four Oxidation States
Alexandre E. Meier-Callahan; Angel J. Di Bilio; Liliya Simkhovich; Atif Mahammed; Israel Goldberg; Harry B. Gray; Zeev Gross; Inorganic Chemistry 40 (2001) 6788–6793; doi:10.1021/ic010723z

data_4320734
_publ_section_title
;
 Chromium Corroles in Four Oxidation States
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6788
_journal_page_last               6793
_journal_paper_doi               10.1021/ic010723z
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         '(C47 H18 Cr F15 N6) . 1.5(C6 H6)'
_chemical_formula_sum            'C56 H27 Cr F15 N6'
_chemical_formula_weight         1120.84
_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                90.0000(18)
_cell_angle_beta                 98.191(2)
_cell_angle_gamma                90.000(6)
_cell_formula_units_Z            8
_cell_length_a                   40.7050(5)
_cell_length_b                   8.7400(9)
_cell_length_c                   26.9990(17)
_cell_measurement_reflns_used    7986
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.35
_cell_volume                     9507.2(12)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        Denzo
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.7 deg. Phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1997
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            7986
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.348
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plates'
_exptl_crystal_F_000             4512
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         7986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.2273
_refine_ls_R_factor_gt           0.0935
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+87.5606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.2162
_reflns_number_gt                3845
_reflns_number_total             7986
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010723z.cif
_cod_data_source_block           tx31
_cod_database_code               4320734