#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:51:35 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178966 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/95/4119537.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_4119537
loop_
_publ_author_name
'David S. Brock'
'Hélène P. A. Mercier'
'Gary J. Schrobilgen'
_publ_section_title
;
 [H(OXeF2)n][AsF6] and [FXeII(OXeIVF2)n][AsF6] (n= 1, 2): Examples of
 Xenon(IV) Hydroxide Fluoride and Oxide Fluoride Cations and the Crystal
 Structures of [F3Xe---FH][Sb2F11] and [H5F4][SbF6].2[F3Xe---FH][Sb2F11]
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5089
_journal_page_last               5104
_journal_paper_doi               10.1021/ja312493j
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'XeF3 HF, Sb2F11'
_chemical_formula_sum            'F15 H Sb2 Xe'
_chemical_formula_weight         660.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 110.493(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4120(4)
_cell_length_b                   8.4709(4)
_cell_length_c                   10.4543(4)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      42
_cell_measurement_theta_min      0
_cell_volume                     1112.57(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30563
_diffrn_reflns_theta_full        41.99
_diffrn_reflns_theta_max         41.99
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    8.037
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.945
_exptl_crystal_description       needle
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.279
_refine_diff_density_min         -1.734
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         3833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0250
_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)+(0.0301P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0582
_reflns_number_gt                3361
_reflns_number_total             3833
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja312493j_si_002_2.cif
_cod_data_source_block           XeF3HFSb2F11
_cod_original_cell_volume        1112.56(8)
_cod_database_code               4119537
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Sb1 Sb 0.307502(8) 0.059269(13) 0.118272(11) 0.01218(3) Uani 1 1 d .
Xe2 Xe 0.0000 0.106423(18) 0.2500 0.01622(4) Uani 1 2 d S
F3 F -0.02393(10) -0.06049(14) 0.12653(13) 0.0183(2) Uani 1 1 d .
F4 F 0.18013(10) 0.05776(16) 0.15169(14) 0.0218(2) Uani 1 1 d .
F6 F 0.24220(11) -0.05744(17) -0.03918(14) 0.0232(2) Uani 1 1 d .
F9 F 0.42671(10) 0.08335(18) 0.06733(17) 0.0259(3) Uani 1 1 d .
F11 F 0.36271(11) 0.20403(17) 0.25769(15) 0.0256(3) Uani 1 1 d .
F13 F -0.03702(12) 0.2371(2) 0.05863(19) 0.0378(4) Uani 1 1 d .
F14 F 0.2500 0.2500 0.0000 0.0303(4) Uani 1 2 d S
F10A F -0.13587(11) 0.38420(16) 0.22788(15) 0.0243(2) 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
Sb1 0.01133(4) 0.01046(5) 0.01485(5) 0.00198(3) 0.00473(4) 0.00099(3)
Xe2 0.01497(6) 0.01023(6) 0.02664(8) 0.000 0.01127(5) 0.000
F3 0.0206(5) 0.0145(5) 0.0184(5) -0.0032(4) 0.0049(4) -0.0008(3)
F4 0.0160(5) 0.0270(6) 0.0257(6) -0.0041(5) 0.0115(4) -0.0005(4)
F6 0.0225(5) 0.0272(7) 0.0194(5) -0.0078(5) 0.0065(5) -0.0011(4)
F9 0.0179(5) 0.0273(6) 0.0381(7) 0.0028(6) 0.0168(5) -0.0013(4)
F11 0.0265(6) 0.0208(6) 0.0261(6) -0.0085(5) 0.0050(5) -0.0050(4)
F13 0.0247(6) 0.0477(10) 0.0432(9) -0.0260(8) 0.0146(6) -0.0053(6)
F14 0.0377(10) 0.0215(9) 0.0321(10) 0.0157(8) 0.0129(8) 0.0127(7)
F10A 0.0300(6) 0.0166(5) 0.0261(6) 0.0079(5) 0.0096(5) 0.0085(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 '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
F11 Sb1 F6 170.59(7) . .
F11 Sb1 F4 89.84(6) . .
F6 Sb1 F4 89.06(6) . .
F11 Sb1 F9 90.33(7) . .
F6 Sb1 F9 89.46(7) . .
F4 Sb1 F9 171.97(6) . .
F11 Sb1 F10A 94.50(7) . 3_545
F6 Sb1 F10A 94.91(7) . 3_545
F4 Sb1 F10A 94.73(6) . 3_545
F9 Sb1 F10A 93.27(6) . 3_545
F11 Sb1 F14 85.05(5) . .
F6 Sb1 F14 85.56(5) . .
F4 Sb1 F14 86.64(4) . .
F9 Sb1 F14 85.37(5) . .
F10A Sb1 F14 178.56(4) 3_545 .
F3 Xe2 F3 81.40(8) . 2
F3 Xe2 F13 161.12(6) . 2
F3 Xe2 F13 79.72(6) 2 2
F3 Xe2 F13 79.72(6) . .
F3 Xe2 F13 161.12(6) 2 .
F13 Xe2 F13 119.15(9) 2 .
Sb1 F14 Sb1 180.000(4) 7 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb1 F11 1.8495(13) .
Sb1 F6 1.8559(13) .
Sb1 F4 1.8597(11) .
Sb1 F9 1.8648(12) .
Sb1 F10A 1.8654(13) 3_545
Sb1 F14 2.01650(12) .
Xe2 F3 1.8650(12) .
Xe2 F3 1.8650(12) 2
Xe2 F13 2.186(2) 2
Xe2 F13 2.186(2) .
F14 Sb1 2.01650(12) 7
F10A Sb1 1.8654(13) 3_455
