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_7011778
_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_moiety         'C17 H11 O Ni2 S20 Te '
_chemical_formula_sum            'C17 H11 Ni2 O S20 Te'
_chemical_formula_weight         1117.47
_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'
_audit_creation_date             'Wed Jul 10 15:46:56 2002'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                92.54(2)
_cell_angle_beta                 101.78(3)
_cell_angle_gamma                82.06(2)
_cell_formula_units_Z            2
_cell_length_a                   11.786(5)
_cell_length_b                   19.266(4)
_cell_length_c                   7.548(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      17.2
_cell_measurement_theta_min      15.1
_cell_volume                     1661.5(9)
_computing_cell_refinement       AFC
_computing_data_collection       AFC
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR97
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10368
_diffrn_reflns_theta_max         30.00
_diffrn_standards_decay_%        0.11
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.271
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.675
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.49
_refine_diff_density_min         -1.95
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     365
_refine_ls_number_reflns         7668
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.0080
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0901P)^2^+3.8203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1630
_reflns_number_gt                7668
_reflns_number_total             9696
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            b203834j.txt
_cod_data_source_block           gamma-[MOT][Ni(dmit)2]2
_cod_original_cell_volume        1661.6(9)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C17 H11 O Ni2 S20 Te '
_cod_database_code               7011778