Preparation and Characterization of (CNSSS)2(A)2 (A = AsF6-, SbF6-, Sb2F11-) Containing the O2-like 5,5'-Bis(1,2,3,4-trithiazolium) Dication: The Second Example of a Simple Nonsterically Hindered Main-Group Diradical That Retains Its Paramagnetism in the Solid State
T. Stanley Cameron; Andreas Decken; Friedrich Grein; Carsten Knapp; Jack Passmore; J. Mikko Rautiainen; Konstantin V. Shuvaev; Robert C. Thompson; Dale J. Wood; Inorganic Chemistry 49 (2010) 7861–7879; doi:10.1021/ic100760t

data_4316375
_publ_contact_author_address
;
 Department of Chemistry, University of New Brunswick, Fredericton, 
 New Brunswick, E3B 5A3, Canada
;
_publ_contact_author_email       passmore.at.unb.ca
_publ_contact_author_fax         1-506-453-4981
_publ_contact_author_name        'Jack Passmore'
_publ_contact_author_phone       1-506-453-4821
_publ_section_title
;
 Preparation and Characterization of (CNSSS)2(A)2 (A = AsF6-, SbF6-,
 Sb2F11-) Containing the O2-like 5,5'-Bis(1,2,3,4-trithiazolium) Dication:
 The Second Example of a Simple Nonsterically Hindered Main-Group
 Diradical That Retains Its Paramagnetism in the Solid State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7861
_journal_page_last               7879
_journal_paper_doi               10.1021/ic100760t
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C F11 N S3 Sb2 '
_chemical_formula_sum            'C F11 N S3 Sb2'
_chemical_formula_weight         574.68
_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'
_cell_angle_alpha                103.31(3)
_cell_angle_beta                 101.40(3)
_cell_angle_gamma                118.68(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4380(14)
_cell_length_b                   8.9554(12)
_cell_length_c                   10.5349(8)
_cell_measurement_reflns_used    1154
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      35.0
_cell_measurement_theta_min      4.1
_cell_volume                     633.8(4)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      296.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.704
_diffrn_measurement_device_type  'Rigaku RAXIS-UNKNOWN'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28552
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.0
_exptl_absorpt_coefficient_mu    4.863
_exptl_absorpt_correction_T_max  0.558
_exptl_absorpt_correction_T_min  0.191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.011
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             524.00
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.70
_refine_diff_density_min         -1.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_number_parameters     179
_refine_ls_number_reflns         4382
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    17.0527    1.8450    15.0465
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0480
_reflns_number_gt                4382
_reflns_number_total             5455
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic100760t_si_002_4.cif
_cod_data_source_block           dirad_sb2f11_296K
_cod_original_cell_volume        633.84(36)
_cod_original_formula_sum        'C F11 N S3 Sb2 '
_cod_database_code               4316375