Multi-dimensional π‒π stacking interaction in neutral radical crystals obtained by electrochemical oxidation of [CoIII(2,3-Nc)(CN)2]− (2,3-Nc = 2,3-naphthalocyanine)
Matsumura, Naoko; Fujita, Akiko; Naito, Toshio; Inabe, Tamotsu; Journal of Materials Chemistry 10 (2000) 2266–; doi:10.1039/b004025h

data_7204001
_publ_section_title
;
 Multi-dimensional \p--\p stacking interaction in neutral radical
 crystals obtained by electrochemical oxidation of
 [CoIII(2,3-Nc)(CN)2]&#x2212; (2,3-Nc = 2,3-naphthalocyanine)
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2266
_journal_paper_doi               10.1039/b004025h
_journal_volume                  10
_journal_year                    2000
_chemical_formula_sum            'C62 H32 Cl4 Co N10'
_chemical_formula_weight         1117.75
_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                92.371(7)
_cell_angle_beta                 95.720(6)
_cell_angle_gamma                70.079(4)
_cell_formula_units_Z            1
_cell_length_a                   10.684(1)
_cell_length_b                   15.005(2)
_cell_length_c                   8.068(1)
_cell_measurement_reflns_used    6247
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     1209.9(2)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_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       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5066
_diffrn_reflns_theta_max         27.5
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.360
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     349
_refine_ls_number_reflns         2359
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0450
_reflns_number_gt                2359
_reflns_number_total             5066
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            b004025h.txt
_cod_data_source_block           Co(Nc)(CN)2-2DCB
_cod_original_cell_volume        1209.9(3)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C62 H32 Cl4 Co1 N10 '
_cod_database_code               7204001