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_4321108
_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_sum            'C55 H23 F15 N4 P Rh'
_chemical_formula_weight         1158.65
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.800(10)
_cell_angle_beta                 101.507(10)
_cell_angle_gamma                91.901(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4130(10)
_cell_length_b                   15.3970(10)
_cell_length_c                   20.3560(10)
_cell_measurement_reflns_used    6016
_cell_measurement_temperature    117
_cell_measurement_theta_max      23.23
_cell_measurement_theta_min      2.39
_cell_volume                     2580.4(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 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 degree Phi & Omega 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    0.0535
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6669
_diffrn_reflns_theta_full        23.23
_diffrn_reflns_theta_max         23.23
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.457
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.206
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         6669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0927P)^2^+12.4150P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.1808
_reflns_number_gt                6016
_reflns_number_total             6669
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991342c_2.cif
_cod_data_source_block           (tpfc)Rh-PPh3
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0927P)^2^+12.4150P] 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^)+(0.0927P)^2^+12.4150P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4321108