Bis[(dimethyl-λ^4^-sulfanylidene)oxonium] hexabromidotellurate(IV) dimethyl sulfoxide disolvate
Rudd, Martin D.; Kokke, Gregory; Lindeman, Sergey V.; Acta Crystallographica Section E 64 (2008) o1161–; doi:10.1107/S1600536808015468

data_2218552
_publ_section_title
;
 Bis[(dimethyl-\l^4^-sulfanylidene)oxonium] hexabromidotellurate(IV)
 dimethyl sulfoxide disolvate
;
_journal_coeditor_code           TK2262
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1161
_journal_paper_doi               10.1107/S1600536808015468
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '2C2 H7 O S +, Br6 Te 2-, 2C2 H6 O S'
_chemical_formula_moiety         '2(C2 H7 O S +), Br6 Te 2-, 2(C2 H6 O S)'
_chemical_formula_sum            'C8 H26 Br6 O4 S4 Te'
_chemical_formula_weight         921.59
_chemical_melting_point          343
_chemical_name_systematic
;
Bis[(dimethyl-\l^4^-sulfanylidene)oxonium] hexabromidotellurate(IV) dimethyl
sulfoxide disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.2800(10)
_cell_angle_beta                 70.7320(10)
_cell_angle_gamma                66.3400(10)
_cell_formula_units_Z            1
_cell_length_a                   8.0087(2)
_cell_length_b                   9.2428(2)
_cell_length_c                   10.5249(3)
_cell_measurement_reflns_used    4736
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66
_cell_measurement_theta_min      5
_cell_volume                     639.98(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SADABS (Bruker, 2005)'
_computing_molecular_graphics    'XP (Bruker, 1998)'
_computing_publication_material  'XCIF in SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'XS in SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Bruker APEX2 CCD detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_sigmaI/netI    0.023
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5232
_diffrn_reflns_theta_full        66.8
_diffrn_reflns_theta_max         66.8
_diffrn_reflns_theta_min         4.7
_exptl_absorpt_coefficient_mu    23.303
_exptl_absorpt_correction_T_max  0.118
_exptl_absorpt_correction_T_min  0.075
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[based on real shape of the crystal; absorption correction followed by
the application of SADABS (Bruker, 2005)]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.02
_refine_diff_density_min         -0.68
_refine_ls_extinction_coef       0.00507(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.15
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.15
_refine_ls_R_factor_all          0.021
_refine_ls_R_factor_gt           0.021
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0268P)^2^+1.1408P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.056
_refine_ls_wR_factor_ref         0.056
_reflns_number_gt                2112
_reflns_number_total             2112
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2262.cif
_cod_data_source_block           I
_cod_database_code               2218552
_cod_database_fobs_code          2218552