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_4318550
_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            'C25 H27 I N5 O'
_chemical_formula_weight         540.43
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.911(1)
_cell_length_b                   18.100(2)
_cell_length_c                   9.7552(9)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      25.0
_cell_volume                     2456.3(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    SAPI91
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9995
_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  0.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2210
_diffrn_reflns_theta_full        61.55
_diffrn_reflns_theta_max         61.55
_diffrn_standards_decay_%        0.05
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.442
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            wine-red
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.77
_refine_ls_extinction_coef       0.005(3)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     290
_refine_ls_number_reflns         2186
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.0039
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.09700(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                1891
_reflns_number_total             2186
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic020212s_1.cif
_cod_data_source_block           '[p-MeDeDpOV]I_Cu-target_99'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value ' psi-scan' changed to
'psi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C25 H27 I N5 O '
_cod_database_code               4318550