Nearly Isotropic Two-dimensional Sheets in a Partially Oxidized Co(Pc)(CN)2 Salt (Pc =phthalocyaninato)
Takehiro Asari; Manabu Ishikawa; Toshio Naito; Masaki Matsuda; Hiroyuki Tajima; Tamotsu Inabe; Chemistry Letters 34 (2005) 936–; doi:10.1246/cl.2005.936

data_8000002
_publ_section_title
;
 Nearly Isotropic Two-dimensional Sheets in a Partially Oxidized
 Co(Pc)(CN)2 Salt (Pc \\db phthalocyaninato)
;
_journal_issue                   7
_journal_name_full               'Chemistry Letters'
_journal_page_first              936
_journal_paper_doi               10.1246/cl.2005.936
_journal_volume                  34
_journal_year                    2005
_chemical_formula_sum            'C76 H39 Co N11 O4'
_chemical_formula_weight         1229.15
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.53(3)
_cell_angle_beta                 93.30(3)
_cell_angle_gamma                95.39(3)
_cell_formula_units_Z            2
_cell_length_a                   10.712(4)
_cell_length_b                   24.531(9)
_cell_length_c                   10.555(3)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     2706(1)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9990
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4377
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_standards_decay_%        1.34
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.620
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.80
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   4.485
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     829
_refine_ls_number_reflns         9473
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.0797
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0473
_reflns_number_gt                9473
_reflns_number_total             4156
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C76 H39 Co N11 O4 '
_cod_database_code               8000002