X-ray Crystal Structures of [XeF][MF6] (M = As, Sb, Bi), [XeF][M2F11] (M = Sb, Bi) and Estimated Thermochemical Data and Predicted Stabilities for Noble-Gas Fluorocation Salts using Volume-Based Thermodynamics
Hugh St. A. Elliott; John F. Lehmann; Hélène P.A. Mercier; H. Donald Brooke Jenkins; Gary J. Schrobilgen; Inorganic Chemistry 49 (2010) 8504–8523; doi:10.1021/ic101152x

data_4316540
_publ_section_title
;
 X-ray Crystal Structures of [XeF][MF6] (M = As, Sb, Bi), [XeF][M2F11] (M
 = Sb, Bi) and Estimated Thermochemical Data and Predicted Stabilities for
 Noble-Gas Fluorocation Salts using Volume-Based Thermodynamics
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8504
_journal_page_last               8523
_journal_paper_doi               10.1021/ic101152x
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'F2 Xe'
_chemical_formula_weight         338.60
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.2188(7)
_cell_length_b                   4.2188(7)
_cell_length_c                   6.9912(15)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.6
_cell_measurement_theta_min      0
_cell_volume                     124.43(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1421
_diffrn_reflns_theta_full        35.82
_diffrn_reflns_theta_max         35.82
_diffrn_reflns_theta_min         5.65
_exptl_absorpt_coefficient_mu    13.571
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2.0-2 (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       wedge
_exptl_crystal_F_000             144
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.028
_refine_diff_density_min         -1.469
_refine_diff_density_rms         0.226
_refine_ls_extinction_coef       0.00835(9)
_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   1.226
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_reflns         107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.0160
_refine_ls_R_factor_gt           0.0160
_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^)+(0.0199P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0353
_refine_ls_wR_factor_ref         0.0353
_reflns_number_gt                107
_reflns_number_total             107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101152x_si_002_1.cif
_cod_data_source_block           XeF2
_cod_database_code               4316540