Structure and Photochemistry of Nitrocobalt(III) Tetraphenylporphyrin with Axial Triphenylphosphine in Toluene Solutions
Haruna Adachi; Hiroyuki Suzuki; Yoshio Miyazaki; Yasuhiro Iimura; Mikio Hoshino; Inorganic Chemistry 41 (2002) 2518–2524; doi:10.1021/ic0108686

data_4317915
_publ_section_title
;
 Structure and Photochemistry of Nitrocobalt(III) Tetraphenylporphyrin
 with Axial Triphenylphosphine in Toluene Solutions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2518
_journal_page_last               2524
_journal_paper_doi               10.1021/ic0108686
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C63 H44 Cl3 Co N5 O2 P'
_chemical_formula_weight         1099.34
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_date             'Thu Dec 13 18:08:48 2001'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.641(3)
_cell_length_b                   9.6405(5)
_cell_length_c                   21.724(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297.7
_cell_measurement_theta_max      42.3
_cell_measurement_theta_min      23.6
_cell_volume                     5160.6(7)
_computing_cell_refinement       'CAD  4  Software  (Enraf-Nonius,   1989)'
_computing_data_collection       'CAD  4  Software  (Enraf-Nonius,   1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    'SIR92(Altomare et al.,1994)'
_diffrn_measured_fraction_theta_full 1.0826
_diffrn_measured_fraction_theta_max 1.0826
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8589
_diffrn_reflns_theta_full        69.25
_diffrn_reflns_theta_max         69.25
_exptl_absorpt_coefficient_mu    4.742
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.347
_exptl_absorpt_correction_type   'numerical absorption corrections'
_exptl_absorpt_process_details
'(Coppens,    Leiserowitz    &   Rabinovich 1965)'
_exptl_crystal_colour            darkviolet
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.630
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.65
_refine_ls_extinction_coef       0.0022(7)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_number_parameters     760
_refine_ls_number_reflns         3685
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.0432
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00240|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0616
_reflns_number_gt                3685
_reflns_number_total             5372
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0108686.cif
_cod_data_source_block           CoNO2(P)TPP_1_Cu_Abscor
_cod_original_sg_symbol_H-M      'P c a 21 '
_cod_original_formula_sum        'C63 H44 Cl3 Co N5 O2 P '
_cod_database_code               4317915