(Ethanol-<i>O</i>)nitro(α,β,γ,δ-tetraphenylporphyrinato)cobalt(III)
Ohba, Shigeru; Seki, Hiroshi; Acta Crystallographica Section E 58 (2002) m183–m185; doi:10.1107/S1600536802006049

data_2201145
_publ_section_title
;
 (Ethanol-<i>O</i>)nitro(\a,\b,\g,\d-tetraphenylporphyrinato)cobalt(III)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m183
_journal_page_last               m185
_journal_paper_doi               10.1107/S1600536802006049
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Co (N O2) (C44 H28 N4) (C2 H6 O)]'
_chemical_formula_moiety         'C46 H34 Co N5 O3'
_chemical_formula_sum            'C46 H34 Co N5 O3'
_chemical_formula_weight         763.73
_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                92.65(2)
_cell_angle_beta                 108.81(2)
_cell_angle_gamma                65.450(10)
_cell_formula_units_Z            1
_cell_length_a                   10.071(2)
_cell_length_b                   11.653(2)
_cell_length_c                   9.184(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      14.0
_cell_measurement_theta_min      10.0
_cell_volume                     923.2(4)
_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 1.0
_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  0.008
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4686
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4233
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0500P)^2^+0.5469P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                3748
_reflns_number_total             4233
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6153.cif
_cod_data_source_block           I
_cod_database_code               2201145