Aquanitro(α,β,γ,δ-tetraphenylporphyrinato)cobalt(III) dichloromethane solvate
Ohba, Shigeru; Seki, Hiroshi; Acta Crystallographica Section E 58 (2002) m169–m171; doi:10.1107/S1600536802005524

data_2201143
_publ_section_title
;
 Aquanitro(\a,\b,\g,\d-tetraphenylporphyrinato)cobalt(III)
 dichloromethane solvate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m169
_journal_page_last               m171
_journal_paper_doi               10.1107/S1600536802005524
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Co (N O2) (C44 H28 N4) (H2 O)], C H2 Cl2'
_chemical_formula_moiety         'C44 H30 Co N5 O3, C H2 Cl2'
_chemical_formula_sum            'C45 H32 Cl2 Co N5 O3'
_chemical_formula_weight         820.62
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.74(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.713(3)
_cell_length_b                   19.540(6)
_cell_length_c                   13.413(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    297
_cell_measurement_theta_max      12.1
_cell_measurement_theta_min      11.0
_cell_volume                     3775.5(18)
_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  0.055
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9711
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        36.3
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens et al, 1965)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1688.0
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.60
_refine_diff_density_min         -1.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6636
_refine_ls_R_factor_gt           0.0894
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1368P)^2^+20.8126P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3167
_reflns_number_gt                3288
_reflns_number_total             6636
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6151.cif
_cod_data_source_block           I
_cod_original_cell_volume        3775.5(19)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C45 H32 Cl2 Co N5 O3 '
_cod_database_code               2201143
_cod_database_fobs_code          2201143