Magnetic Semiconductor: Structural, Magnetic, and Conducting Properties of the Salts of the 6-Oxoverdazyl Radical Cation with M(dmit)2 Anions (M = Ni, Zn, Pd, and Pt, dmit = 1,3-dithiol-2-thione-4,5-dithiolate)
K. Mukai; T. Hatanaka; N. Senba; T. Nakayashiki; Y. Misaki; K. Tanaka; K. Ueda; T. Sugimoto; N. Azuma; Inorganic Chemistry 41 (2002) 5066–5074; doi:10.1021/ic020212s

data_4318551
_publ_contact_author_address
;
    Department of Chemistry, Faculty of Science, Ehime Univeristy
    Matsuyama 790-8577, Japan
;
_publ_contact_author_fax         ' +81-89-927-9590 '
_publ_contact_author_name        ' Kazuo Mukai'
_publ_contact_author_phone       ' +81-89-927-9588 '
_publ_section_title
;
 Magnetic Semiconductor: Structural, Magnetic, and Conducting Properties
 of the Salts of the 6-Oxoverdazyl Radical Cation with M(dmit)2 Anions (M
 = Ni, Zn, Pd, and Pt, dmit = 1,3-dithiol-2-thione-4,5-dithiolate)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5066
_journal_page_last               5074
_journal_paper_doi               10.1021/ic020212s
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C33 H30 N6 Ni O S10'
_chemical_formula_weight         905.94
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.85(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.743(7)
_cell_length_b                   20.385(9)
_cell_length_c                   20.113(8)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      12.70
_cell_measurement_theta_min      10.00
_cell_volume                     3980(4)
_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    SIR92
_diffrn_measured_fraction_theta_full 1.0563
_diffrn_measured_fraction_theta_max 1.0563
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.080
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7694
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_standards_decay_%        55.46
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.049
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.08
_refine_diff_density_min         -1.14
_refine_ls_extinction_coef       0.0016(7)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.355
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     461
_refine_ls_number_reflns         7385
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.0029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.08600(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2524
_reflns_number_gt                3665
_reflns_number_total             7412
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic020212s_2.cif
_cod_data_source_block           '[p-MeDeDpOV][Ni(dmit)2]'
_cod_original_cell_volume        3980(3)
_cod_original_formula_sum        'C33 H30 N6 Ni O S10 '
_cod_database_code               4318551