Synthesis, Structural Characterization, and Computational Study of the Strong Oxidant Salt [XeOTeF5][Sb(OTeF5)6].SO2ClF
Hélène P. A. Mercier; Matthew D. Moran; Jeremy C. P. Sanders; Gary J. Schrobilgen; R. J. Suontamo; Inorganic Chemistry 44 (2005) 49–60; doi:10.1021/ic0400890

data_4308319
_publ_section_title
;
Synthesis, Structural Characterization, and Computational Study of the
Strong Oxidant Salt [XeOTeF5][Sb(OTeF5)6].SO2ClF
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              49
_journal_page_last               60
_journal_paper_doi               10.1021/ic0400890
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'Cl F36 O9 S Sb Te7 Xe'
_chemical_formula_weight         2041.76
_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                89.293(2)
_cell_angle_beta                 82.726(2)
_cell_angle_gamma                87.433(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7665(5)
_cell_length_b                   9.9799(4)
_cell_length_c                   18.5088(7)
_cell_measurement_temperature    100(2)
_cell_volume                     1787.67(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_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  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34615
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    7.656
_exptl_crystal_density_diffrn    3.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1796
_refine_diff_density_max         4.458
_refine_diff_density_min         -1.806
_refine_diff_density_rms         0.339
_refine_ls_extinction_coef       0.00059(7)
_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   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         14845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0486P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                9693
_reflns_number_total             14845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0400890_s1.cif
_cod_data_source_block           adduct
_cod_database_code               4308319