Coordination Chemistry of the Novel 5,10,15-Tris(pentafluorophenyl)corrole: Synthesis, Spectroscopy, and Structural Characterization of Its Cobalt(III), Rhodium(III), and Iron(IV) Complexes
Liliya Simkhovich; Nitsa Galili; Irena Saltsman; Israel Goldberg; Zeev Gross; Inorganic Chemistry 39 (2000) 2704–2705; doi:10.1021/ic991342c

data_4321107
_publ_section_title
;
 Coordination Chemistry of the Novel
 5,10,15-Tris(pentafluorophenyl)corrole: Synthesis, Spectroscopy, and
 Structural Characterization of Its Cobalt(III), Rhodium(III), and
 Iron(IV) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2704
_journal_page_last               2705
_journal_paper_doi               10.1021/ic991342c
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         '(C37 H8 Cl F15 Fe N4).(C6 H6)'
_chemical_formula_sum            'C43 H14 Cl F15 Fe N4'
_chemical_formula_weight         962.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 99.648(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            4
_cell_length_a                   17.8890(10)
_cell_length_b                   14.1300(10)
_cell_length_c                   15.2760(10)
_cell_measurement_reflns_used    4388
_cell_measurement_temperature    117
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      2.17
_cell_volume                     3806.7(4)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      117
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 degree 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    0.0659
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5446
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.580
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plates'
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.727
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         5446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0908
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0899P)^2^+51.7522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2374
_refine_ls_wR_factor_ref         0.2487
_reflns_number_gt                4388
_reflns_number_total             5446
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991342c_1.cif
_cod_data_source_block           (tpcf)Fe-Cl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0899P)^2^+51.7522P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0899P)^2^+51.7522P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321107