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_7204000
_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            'C52 H27 Co N11'
_chemical_formula_weight         864.79
_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                107.83(2)
_cell_angle_beta                 93.02(2)
_cell_angle_gamma                102.30(2)
_cell_formula_units_Z            1
_cell_length_a                   9.864(2)
_cell_length_b                   12.475(4)
_cell_length_c                   8.827(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.0
_cell_volume                     1002.1(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_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 AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4891
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0.09
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.06
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.440
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     289
_refine_ls_number_reflns         2669
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          9.2050
_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         0.0800
_reflns_number_gt                2669
_reflns_number_total             4622
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            b004025h.txt
_cod_data_source_block           Co(Nc)(CN)2-CH3CN
_cod_original_cell_volume        1002.0(6)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C52 H27 Co1 N11 '
_cod_database_code               7204000