Molecular Paramagnetic Semiconductor: Crystal Structures and Magnetic and Conducting Properties of the Ni(dmit)2 Salts of 6-Oxoverdazyl Radical Cations (dmit = 1,3-Dithiol-2-thione-4,5-dithiolate)
K. Mukai; N. Senba; T. Hatanaka; H. Minakuchi; K. Ohara; M. Taniguchi; Y. Misaki; Y. Hosokoshi; K. Inoue; N. Azuma; Inorganic Chemistry 43 (2004) 566–576; doi:10.1021/ic030068q

data_4310366
_publ_section_title
;
 Molecular Paramagnetic Semiconductor: Crystal Structures and Magnetic and
 Conducting Properties of the Ni(dmit)2 Salts of 6-Oxoverdazyl Radical
 Cations (dmit = 1,3-Dithiol-2-thione-4,5-dithiolate)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              566
_journal_page_last               576
_journal_paper_doi               10.1021/ic030068q
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         2(C23H23N5O),2(C6NiS10),C2H3N
_chemical_formula_sum            'C60 H49 N11 Ni2 O2 S20'
_chemical_formula_weight         1714.74
_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                97.632(10)
_cell_angle_beta                 107.299(8)
_cell_angle_gamma                89.890(10)
_cell_formula_units_Z            1
_cell_length_a                   12.533(1)
_cell_length_b                   15.012(2)
_cell_length_c                   9.983(1)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      25.6
_cell_volume                     1776.0(3)
_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    SAPI91
_diffrn_measured_fraction_theta_full 1.0018
_diffrn_measured_fraction_theta_max 1.0018
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5813
_diffrn_reflns_theta_full        61.55
_diffrn_reflns_theta_max         61.55
_diffrn_standards_decay_%        0.17
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.576
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.52
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     427
_refine_ls_number_reflns         5527
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.10000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1423
_reflns_number_gt                4308
_reflns_number_total             5525
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic030068q_s3.cif
_cod_data_source_block           '[p-MeDaDpOV][Ni(dmit)2]'
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C60 H49 N11 Ni2 O2 S20 '
_cod_database_code               4310366