[H(OXeF2)n][AsF6] and [FXeII(OXeIVF2)n][AsF6] (n= 1, 2): Examples of Xenon(IV) Hydroxide Fluoride and Oxide Fluoride Cations and the Crystal Structures of [F3Xe—FH][Sb2F11] and [H5F4][SbF6].2[F3Xe—FH][Sb2F11]
David S. Brock; Hélène P. A. Mercier; Gary J. Schrobilgen; Journal of the American Chemical Society 135 (2013) 5089–5104; doi:10.1021/ja312493j

data_4119536
_publ_section_title
;
 [H(OXeF2)n][AsF6] and [FXeII(OXeIVF2)n][AsF6] (n= 1, 2): Examples of
 Xenon(IV) Hydroxide Fluoride and Oxide Fluoride Cations and the Crystal
 Structures of [F3Xe---FH][Sb2F11] and [H5F4][SbF6].2[F3Xe---FH][Sb2F11]
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5089
_journal_page_last               5104
_journal_paper_doi               10.1021/ja312493j
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'XeF3 HF,Sb2F11,H5F4,SbF6'
_chemical_formula_sum            'F20 H3.5 Sb2.5 Xe'
_chemical_formula_weight         819.20
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.469(4)
_cell_angle_beta                 78.082(3)
_cell_angle_gamma                66.350(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5604(8)
_cell_length_b                   8.4967(9)
_cell_length_c                   13.0169(14)
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      32.5
_cell_measurement_theta_min      0
_cell_volume                     749.44(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19129
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    6.918
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.630
_exptl_crystal_description       plate
_exptl_crystal_F_000             730
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.984
_refine_diff_density_min         -3.270
_refine_diff_density_rms         0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         5402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0623P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                5032
_reflns_number_total             5402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja312493j_si_002_1.cif
_cod_data_source_block           '[(XeF3.HF)(Sb2F11)]2(H5F4(SbF6)'
_cod_original_formula_sum        'F20 H3.50 Sb2.50 Xe'
_cod_database_code               4119536