One-step Synthesis of Partially Oxidized Cobalt(III) Phthalocyanine Salts with Axial Ligands
Yu, Derrick Etherbert C.; Imai, Hiroyuki; Ushio, Mamoru; Takeda, Sayaka; Naito, Toshio; Inabe, Tamotsu; Chemistry Letters 35 (2006) 602–; doi:10.1246/cl.2006.602

data_8000118
_publ_section_title
;
 One-step Synthesis of Partially Oxidized Cobalt(III) Phthalocyanine Salts
 with Axial Ligands
;
_journal_issue                   6
_journal_name_full               'Chemistry Letters'
_journal_page_first              602
_journal_paper_doi               10.1246/cl.2006.602
_journal_volume                  35
_journal_year                    2006
_chemical_formula_moiety         'C88 H52 Br4 Co2 N16 P '
_chemical_formula_sum            'C88 H52 Br4 Co2 N16 P'
_chemical_formula_weight         1801.94
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      86
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   21.4119(19)
_cell_length_b                   21.4119(19)
_cell_length_c                   7.6088(7)
_cell_measurement_reflns_used    22084
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     3488.4(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.078
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            30575
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    2.862
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1802.00
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.37
_refine_diff_density_min         -1.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3993
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0005Fo^2^ + 1.3500\s(Fo^2^) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                2483
_reflns_number_total             3993
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            35-602sup1.cif
_cod_data_source_block           '_TPPCoPcBr'
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_original_formula_sum        'C88 H52 Br4 Co2 N16 P '
_cod_database_code               8000118