Metallic one-dimensional conductors composed of axially ligated (phthalocyanato)CoIII with supramolecular cations of A(EtOH)4 (A = Na and K)
Tanaka, Yasuhiro; Ishikawa, Manabu; Watanabe, Naoko; Takahashi, Yukihiro; Naito, Toshio; Inabe, Tamotsu; Crystals 2 (2012) 946–957; doi:10.3390/cryst2030946

data_1508388
_publ_section_title
;
 Metallic one-dimensional conductors composed of axially ligated
 (phthalocyanato)CoIII with supramolecular cations of A(EtOH)4 (A = Na and
 K)
;
_journal_issue                   3
_journal_name_full               Crystals
_journal_page_first              946
_journal_page_last               957
_journal_paper_doi               10.3390/cryst2030946
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         'C76 H56 Co2 K N20 O4'
_chemical_formula_sum            'C76 H56 Co2 K N20 O4'
_chemical_formula_weight         1470.37
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   21.370(2)
_cell_length_b                   21.370(2)
_cell_length_c                   7.4607(8)
_cell_measurement_reflns_used    28207
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.02
_cell_volume                     3407.1(6)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0643
_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            29709
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1514.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.130
_refine_diff_density_min         -0.905
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3898
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0009Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                2190
_reflns_number_total             3898
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file
C76H56Co2KN20O4_P42_n_crystals-02-00946-s001_DC132.cif
_cod_data_source_block           '_K-salt'
_cod_original_cell_volume        3407.2(6)
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               1508388