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_4310367
_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         C23H23N5O,0.5(H2O),I
_chemical_formula_sum            'C23 H24 I N5 O'
_chemical_formula_weight         521.37
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.67(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.114(4)
_cell_length_b                   11.332(3)
_cell_length_c                   18.437(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      12.9
_cell_measurement_theta_min      12.2
_cell_volume                     2595.7(15)
_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 0.9950
_diffrn_measured_fraction_theta_max 0.9950
_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  0.052
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6504
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_standards_decay_%        0.63
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.44
_refine_diff_density_min         -0.93
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4908
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.0023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.10500(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2122
_reflns_number_gt                3206
_reflns_number_total             5970
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic030068q_s4.cif
_cod_data_source_block           '[p-MeDaDpOV]I'
_cod_original_formula_sum        'C23 H24 I N5 O '
_cod_database_code               4310367