Aquanitro(α,β,γ,δ-tetraphenylporphyrinato)cobalt(III) <i>N</i>,<i>N</i>-dimethylformamide disolvate
Ohba, Shigeru; Eishima, Makoto; Seki, Hiroshi; Acta Crystallographica Section C 56 (2000) e555–e556; doi:10.1107/S0108270100015109

data_2011654
_publ_section_title
;
 Aquanitro(\a,\b,\g,\d-tetraphenylporphyrinato)cobalt(III)
 <i>N</i>,<i>N</i>-dimethylformamide disolvate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e555
_journal_page_last               e556
_journal_paper_doi               10.1107/S0108270100015109
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Co (C44 H28 N4) (H2 O) (N O2)], 2C3 H7 N O'
_chemical_formula_moiety         'C44 H30 Co N5 O3, 2C3 H7 N O'
_chemical_formula_structural     '[Co (C44 H28 N4) (H2 O) (N O2)], 2C3 H7 N O'
_chemical_formula_sum            'C50 H44 Co N7 O5'
_chemical_formula_weight         881.87
_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                105.060(10)
_cell_angle_beta                 97.470(10)
_cell_angle_gamma                107.580(10)
_cell_formula_units_Z            1
_cell_length_a                   10.3550(10)
_cell_length_b                   11.815(2)
_cell_length_c                   9.9000(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      13.7
_cell_volume                     1086.0(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_data_reduction
;TEXSAN
(Molecular Structure Corporation, 1999)
;
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .016
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5271
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .453
_exptl_absorpt_correction_T_max  .928
_exptl_absorpt_correction_T_min  .900
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .15
_refine_diff_density_max         .33
_refine_diff_density_min         -.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4996
_refine_ls_R_factor_gt           .043
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0567P)^2^+0.3931P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .123
_reflns_number_gt                3676
_reflns_number_total             4996
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0451.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C50 H44 Co N7 O5 '
_cod_database_code               2011654