#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:10:27 +0100 (lun 21 de mar de 2016) $
#$Revision: 178838 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/92/4109206.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_4109206
loop_
_publ_author_name
'David S. Brock'
'Vural Bilir'
'Hélène P. A. Mercier'
'Gary J. Schrobilgen'
_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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0267P)²+0.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Xe2 Xe 0.27254(4) 0.26869(2) 1.00284(3) 0.01402(10) Uani 1 1 d .
O2 O 0.2689(5) 0.3955(3) 1.0156(4) 0.0192(8) Uani 1 1 d .
F3 F -0.0137(4) 0.2568(2) 0.8571(3) 0.0214(7) Uani 1 1 d .
F4 F 0.5601(4) 0.2606(2) 1.1465(3) 0.0183(6) Uani 1 1 d .
N2 N 0.2691(7) 0.0748(4) 0.9585(5) 0.0247(10) Uani 1 1 d .
C20 C 0.2559(7) 0.0288(4) 0.8684(6) 0.0185(11) Uani 1 1 d .
C21 C 0.2331(7) -0.0298(5) 0.7490(6) 0.0242(12) Uani 1 1 d .
H21A H 0.1005 -0.0554 0.6804 0.029 Uiso 1 1 calc R
H21B H 0.3263 -0.0828 0.7977 0.029 Uiso 1 1 calc R
H21C H 0.2570 0.0092 0.6886 0.029 Uiso 1 1 calc R
Xe1 Xe -0.25457(4) 0.26319(2) 0.98683(3) 0.01447(10) Uani 1 1 d .
O1 O -0.4400(6) 0.3518(3) 0.8940(5) 0.0347(11) Uani 1 1 d .
F1 F -0.4442(5) 0.1588(3) 0.8966(4) 0.0323(8) Uani 1 1 d .
F2 F -0.0449(5) 0.3573(3) 1.0881(4) 0.0398(10) Uani 1 1 d .
N1 N 0.0505(7) 0.1297(4) 1.1347(5) 0.0246(11) Uani 1 1 d .
C10 C 0.1423(7) 0.0618(4) 1.1848(6) 0.0195(11) Uani 1 1 d .
C11 C 0.2610(8) -0.0235(5) 1.2511(6) 0.0228(12) Uani 1 1 d .
H11A H 0.3319 -0.0238 1.3635 0.027 Uiso 1 1 calc R
H11B H 0.3540 -0.0242 1.2298 0.027 Uiso 1 1 calc R
H11C H 0.1776 -0.0802 1.2050 0.027 Uiso 1 1 calc R
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
Xe2 0.01063(14) 0.0193(2) 0.00999(17) 0.00026(13) 0.00535(14) -0.00047(12)
O2 0.0179(17) 0.016(2) 0.0157(19) -0.0019(15) 0.0068(17) 0.0004(15)
F3 0.0126(13) 0.0298(19) 0.0150(15) -0.0004(14) 0.0052(13) -0.0013(13)
F4 0.0116(12) 0.0280(19) 0.0116(15) 0.0022(13) 0.0053(12) 0.0012(12)
N2 0.027(2) 0.027(3) 0.021(3) 0.001(2) 0.015(2) -0.001(2)
C20 0.015(2) 0.016(3) 0.020(3) 0.003(2) 0.009(2) 0.001(2)
C21 0.019(3) 0.031(3) 0.020(3) 0.001(2) 0.011(3) 0.001(2)
Xe1 0.01157(15) 0.0198(2) 0.01072(16) 0.00012(13) 0.00630(13) 0.00112(13)
O1 0.041(2) 0.039(3) 0.029(2) 0.014(2) 0.024(2) 0.024(2)
F1 0.0314(18) 0.043(2) 0.029(2) -0.0143(17) 0.0216(17) -0.0182(16)
F2 0.042(2) 0.049(3) 0.028(2) -0.0160(18) 0.0219(19) -0.0278(18)
N1 0.023(2) 0.030(3) 0.021(2) 0.003(2) 0.014(2) 0.004(2)
C10 0.016(2) 0.027(4) 0.011(3) -0.001(2) 0.005(2) -0.002(2)
C11 0.022(3) 0.022(3) 0.018(3) 0.003(2) 0.009(3) 0.004(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 Xe2 F3 94.10(15)
O2 Xe2 F4 94.03(15)
F3 Xe2 F4 171.86(13)
N2 C20 C21 178.4(6)
O1 Xe1 F2 93.4(2)
O1 Xe1 F1 92.4(2)
F2 Xe1 F1 174.17(16)
N1 C10 C11 178.9(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Xe2 O2 1.781(4)
Xe2 F3 1.975(3)
Xe2 F4 1.981(3)
N2 C20 1.127(7)
C20 C21 1.454(8)
Xe1 O1 1.778(4)
Xe1 F2 1.952(3)
Xe1 F1 1.958(3)
N1 C10 1.142(7)
C10 C11 1.448(8)
