Xe3OF3+, a Precursor to a Noble-Gas Nitrate; Syntheses and Structural Characterizations of FXeONO2, XeF2.HNO3, and XeF2.N2O4
Matthew D. Moran; David S. Brock; Hélène P. A. Mercier; Gary J. Schrobilgen; Journal of the American Chemical Society 132 (2010) 13823–13839; doi:10.1021/ja105618w

data_4103155
_publ_section_title
;
 Xe3OF3+, a Precursor to a Noble-Gas Nitrate; Syntheses and Structural
 Characterizations of FXeONO2, XeF2.HNO3, and XeF2.N2O4
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13823
_journal_page_last               13839
_journal_paper_doi               10.1021/ja105618w
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'F N O3 Xe'
_chemical_formula_weight         212.31
_chemical_name_common            'F Xe O N O2'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.325(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.6663(4)
_cell_length_b                   8.7995(7)
_cell_length_c                   9.4153(8)
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      73
_cell_measurement_theta_min      0
_cell_volume                     386.60(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL V6.10 2001 & Bruker-AXS'
_computing_publication_material  'SHELXTL V6.10 2001 & Bruker-AXS'
_computing_structure_refinement  'SHELXTL V6.10 2001 & Bruker-AXS'
_computing_structure_solution    'SHELXTL V6.10 2001 & Bruker-AXS'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.943
_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  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9069
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         36.33
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    8.804
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.842
_refine_diff_density_min         -2.652
_refine_diff_density_rms         0.376
_refine_ls_extinction_coef       0.0172(15)
_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   1.755
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         1780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.755
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0133P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                1495
_reflns_number_total             1780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja105618w_si_002_1.cif
_cod_data_source_block           FXeONO2
_cod_database_code               4103155