Dialkyl dichalcogen cations
Mueller, Birgit; Poleschner, Helmut; Seppelt, Konrad; Dalton Transactions  (2008) 4424–4427; doi:10.1039/b802259n

data_7004052
_publ_section_title
;
 Dialkyl dichalcogen cations
;
_journal_issue                   33
_journal_name_full               'Dalton Transactions'
_journal_page_first              4424
_journal_page_last               4427
_journal_paper_doi               10.1039/b802259n
_journal_year                    2008
_chemical_formula_moiety         (C4H9Te)4,(CF3SO3)2
_chemical_formula_sum            'C18 H36 F6 O6 S2 Te4'
_chemical_formula_weight         1036.99
_chemical_name_common
;
1,2,3,4-Tetra(2-methylpropyl)-tetratelluretanediylium-bis-
(trifluormethanesulfonate)
;
_chemical_name_systematic
;
?
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.046(10)
_cell_angle_beta                 88.275(12)
_cell_angle_gamma                68.728(9)
_cell_formula_units_Z            1
_cell_length_a                   7.904(4)
_cell_length_b                   9.750(5)
_cell_length_c                   10.916(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.
_cell_measurement_theta_min      2.
_cell_volume                     781.0(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  Bruker_CCD
_diffrn_measurement_method       omega_scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6266
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.897
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker_2000_NT_Software_Reference_Manual
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    2.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.0
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.294
_refine_diff_density_min         -3.185
_refine_diff_density_rms         0.366
_refine_ls_extinction_coef       0.0023(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         6266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+32.6481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1804
_refine_ls_wR_factor_ref         0.1887
_reflns_number_gt                5217
_reflns_number_total             6266
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802259n.txt
_cod_data_source_block           ibut4te4
_cod_original_cell_volume        781.0(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004052