#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:18:11 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178777 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/31/4103157.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4103157
loop_
_publ_author_name
'Matthew D. Moran'
'David S. Brock'
'Hélène P. A. Mercier'
'Gary J. Schrobilgen'
_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            'F2 N2 O4 Xe'
_chemical_formula_weight         261.32
_chemical_name_common            'Xe F2 N2 O4'
_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                79.170(7)
_cell_angle_beta                 88.454(5)
_cell_angle_gamma                81.083(5)
_cell_formula_units_Z            1
_cell_length_a                   4.5822(3)
_cell_length_b                   5.0597(3)
_cell_length_c                   6.2761(5)
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      66
_cell_measurement_theta_min      0
_cell_volume                     141.189(17)
_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 0.986
_diffrn_measured_fraction_theta_max 0.822
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2267
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.99
_diffrn_reflns_theta_min         4.15
_exptl_absorpt_coefficient_mu    6.100
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   'SADABS V2.10'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.073
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             118
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.382
_refine_diff_density_min         -1.349
_refine_diff_density_rms         0.300
_refine_ls_extinction_coef       0.004(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0385
_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/[σ²(Fo²)+(0.0446P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                847
_reflns_number_total             870
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja105618w_si_002_3.cif
_cod_data_source_block           XeF2N2O4
_cod_database_code               4103157
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Xe1 Xe 0.0000 0.0000 0.0000 0.0123(2) Uani 1 2 d S
F1 F -0.2893(7) -0.2301(6) 0.1430(5) 0.0234(7) Uani 1 1 d .
O1 O 0.7203(8) 0.2012(7) 0.4683(6) 0.0208(8) Uani 1 1 d .
O2 O 0.2952(9) 0.3921(8) 0.3168(6) 0.0225(8) Uani 1 1 d .
N1 N 0.5043(9) 0.3675(8) 0.4292(6) 0.0147(8) Uani 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Xe1 0.0112(3) 0.0163(3) 0.0091(2) 0.00238(13) 0.00045(13) -0.00663(15)
F1 0.0207(15) 0.0298(16) 0.0189(15) 0.0051(11) 0.0034(12) -0.0138(12)
O1 0.0222(19) 0.0145(16) 0.0241(19) -0.0026(13) 0.0035(15) 0.0001(14)
O2 0.026(2) 0.0193(17) 0.0225(18) -0.0009(13) -0.0040(15) -0.0095(15)
N1 0.018(2) 0.0124(18) 0.0133(18) 0.0003(13) -0.0010(15) -0.0043(15)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Xe Xe -0.4205 1.9578 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
F1 Xe1 F1 180.00(15) 2 .
O2 N1 O1 134.5(5) . .
O2 N1 N1 113.0(4) . 2_666
O1 N1 N1 112.5(4) . 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Xe1 F1 1.985(3) 2
Xe1 F1 1.985(3) .
O1 N1 1.194(6) .
O2 N1 1.182(6) .
N1 N1 1.738(8) 2_666
