Nitro(α,β,γ,δ-tetraphenylporphyrinato)cobalt(III) benzene solvate
Ohba, Shigeru; Seki, Hiroshi; Acta Crystallographica Section E 58 (2002) m162–m164; doi:10.1107/S1600536802005160

data_2201142
_publ_section_title
;
 Nitro(\a,\b,\g,\d-tetraphenylporphyrinato)cobalt(III) benzene solvate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m162
_journal_page_last               m164
_journal_paper_doi               10.1107/S1600536802005160
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Co (C44 H28 N4) (N O2)], C6 H6'
_chemical_formula_moiety         'C44 H28 Co N5 O2, C6 H6'
_chemical_formula_sum            'C50 H34 Co N5 O2'
_chemical_formula_weight         795.78
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.47(2)
_cell_angle_beta                 102.31(2)
_cell_angle_gamma                85.59(2)
_cell_formula_units_Z            2
_cell_length_a                   12.352(2)
_cell_length_b                   13.616(5)
_cell_length_c                   12.118(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    297
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      11.1
_cell_volume                     1943.2(9)
_computing_cell_refinement       'WinAFC Diffractometer Control Software'
_computing_data_collection
'WinAFC Diffractometer Control Software (Rigaku, 1999)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2001)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 0.90
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7652
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        21
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             824.0
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.89
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7257
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0936P)^2^+2.0291P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1749
_reflns_number_gt                7257
_reflns_number_total             7257
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6150.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C50 H34 Co N5 O2 '
_cod_database_code               2201142