XeOF2, F2OXeN\τbCCH3, and XeOF2.nHF: Rare Examples of Xe(IV) Oxide Fluorides
David S. Brock; Vural Bilir; Hélène P. A. Mercier; Gary J. Schrobilgen; Journal of the American Chemical Society 129 (2007) 3598–3611; doi:10.1021/ja0673480

data_4109206
_publ_section_title
;
 XeOF2, F2OXeN\\tbCCH3, and XeOF2.nHF: Rare Examples of Xe(IV) Oxide
 Fluorides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3598
_journal_page_last               3611
_journal_paper_doi               10.1021/ja0673480
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C2 H3 F2 N O Xe'
_chemical_formula_weight         226.35
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 128.476(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.7819(4)
_cell_length_b                   13.9862(6)
_cell_length_c                   11.0182(6)
_cell_measurement_temperature    100(2)
_cell_volume                     1059.47(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18446
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    6.433
_exptl_crystal_density_diffrn    2.838
_exptl_crystal_F_000             816
_refine_diff_density_max         2.020
_refine_diff_density_min         -1.445
_refine_diff_density_rms         0.200
_refine_ls_extinction_coef       0.00073(13)
_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   1.400
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.400
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0267P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0675
_reflns_number_gt                2190
_reflns_number_total             2623
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0673480si20061018_105944.cif
_cod_data_source_block           F2OXeNCCH3
_cod_database_code               4109206