On the XeF+/H2O System: Synthesis and Characterization of the Xenon(II) Oxide Fluoride Cation, FXeOXeFXeF+
Michael Gerken; Matthew D. Moran; Hélène P. A. Mercier; Bernard E. Pointner; Gary J. Schrobilgen; Berthold Hoge; Karl O. Christe; Jerry A. Boatz; Journal of the American Chemical Society 131 (2009) 13474–13489; doi:10.1021/ja905060v

data_4105033
_publ_section_title
;
 On the XeF+/H2O System: Synthesis and Characterization of the Xenon(II)
 Oxide Fluoride Cation, FXeOXeFXeF+
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13474
_journal_page_last               13489
_journal_paper_doi               10.1021/ja905060v
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'As F6, H3 O, Xe F2, Xe F2'
_chemical_formula_sum            'As F10 H3 O Xe2'
_chemical_formula_weight         546.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           140
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c 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            4
_cell_length_a                   8.715(4)
_cell_length_b                   8.715(4)
_cell_length_c                   12.989(9)
_cell_measurement_temperature    100(2)
_cell_volume                     986.5(9)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11246
_diffrn_reflns_theta_full        36.17
_diffrn_reflns_theta_max         36.17
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    10.320
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.680
_exptl_crystal_description       cube
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       0.00046(12)
_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   0.885
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.885
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0587
_reflns_number_gt                356
_reflns_number_total             661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja905060v_si_002_3.cif
_cod_data_source_block           H3OAsF6_2XeF2
_cod_original_cell_volume        986.4(9)
_cod_database_code               4105033