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_7011776
_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 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Wed Jun 26 16:11:35 2002'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 92.846(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   37.695(7)
_cell_length_b                   7.097(1)
_cell_length_c                   12.589(2)
_cell_measurement_temperature    273.2
_cell_volume                     3363.7(9)
_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 0.3975
_diffrn_measured_fraction_theta_max 0.3975
_diffrn_measurement_device_type  'MAC Science DIP320S'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7612
_diffrn_reflns_theta_full        30.49
_diffrn_reflns_theta_max         30.49
_exptl_absorpt_coefficient_mu    3.232
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.045
_refine_diff_density_max         1.34
_refine_diff_density_min         -1.92
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.939
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     280
_refine_ls_number_reflns         1627
_refine_ls_R_factor_gt           0.0792
_refine_ls_shift/su_max          0.0013
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00226|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                1627
_reflns_number_total             4075
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            b203834j.txt
_cod_data_source_block           alpha-[MOT][Ni(dmit)2]2
_cod_original_cell_volume        3363(1)
_cod_original_formula_sum        'C17 H11 O Ni2 S20 Te '
_cod_database_code               7011776