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_8000003
_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            'C116 H59 Co N11 O8'
_chemical_formula_weight         1793.74
_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                99.743(7)
_cell_angle_beta                 93.061(2)
_cell_angle_gamma                90.994(1)
_cell_formula_units_Z            1
_cell_length_a                   10.6825(8)
_cell_length_b                   17.7751(7)
_cell_length_c                   10.4059(4)
_cell_measurement_reflns_used    14424
_cell_measurement_temperature    99.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.2
_cell_volume                     1943.9(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9634
_diffrn_measured_fraction_theta_max 0.9634
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15946
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            bluepurple
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.375
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.65
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.285
_refine_ls_number_parameters     604
_refine_ls_number_reflns         6957
_refine_ls_R_factor_gt           0.0959
_refine_ls_shift/su_max          0.5093
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                6957
_reflns_number_total             8574
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C116 H59 Co N11 O8 '
_cod_database_code               8000003