Unique structural and physical properties of Ni(dmit)2 anion radical salts characterized by short Te???S contacts (dmit = 1,3-dithiole-2-thione-4,5-dithiolate)
Fujiwara, Masahiro; Kato, Reizo; Journal of the Chemical Society, Dalton Transactions  (2002) 3763–; doi:10.1039/b203834j

data_7011777
_publ_section_title
;
 Unique structural and physical properties of Ni(dmit)2 anion radical
 salts characterized by short Te???S contacts (dmit =
 1,3-dithiole-2-thione-4,5-dithiolate)
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3763
_journal_paper_doi               10.1039/b203834j
_journal_year                    2002
_chemical_formula_sum            'C17 H11 Ni2 O S20 Te'
_chemical_formula_weight         1117.47
_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'
_audit_creation_date             'Wed Jun 26 16:40:48 2002'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 105.51(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.093(6)
_cell_length_b                   37.163(9)
_cell_length_c                   7.716(7)
_cell_measurement_temperature    273.2
_cell_volume                     3341(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    SIR97
_diffrn_measured_fraction_theta_full 0.6077
_diffrn_measured_fraction_theta_max 0.6077
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5096
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.253
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.42
_refine_diff_density_min         -2.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.992
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     365
_refine_ls_number_reflns         2485
_refine_ls_R_factor_gt           0.0811
_refine_ls_shift/su_max          0.0084
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00276|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1261
_reflns_number_gt                2485
_reflns_number_total             5076
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            b203834j.txt
_cod_data_source_block           beta-[MOT][Ni(dmit)2]2
_cod_original_cell_volume        3341(3)
_cod_original_formula_sum        'C17 H11 O Ni2 S20 Te '
_cod_database_code               7011777