#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/45/4304542.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_4304542
loop_
_publ_author_name
'Gregory L. Smith'
'Hélène P. A. Mercier'
'Gary J. Schrobilgen'
_publ_section_title
;
F5SN(H)Xe+; a Rare Example of Xenon Bonded to sp3-Hybridized Nitrogen;
Synthesis and Structural Characterization of [F5SN(H)Xe][AsF6]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4173
_journal_page_last               4184
_journal_paper_doi               10.1021/ic702039f
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'As F11 H N S Xe'
_chemical_formula_weight         462.30
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.551(5)
_cell_angle_beta                 83.398(5)
_cell_angle_gamma                86.278(6)
_cell_formula_units_Z            2
_cell_length_a                   5.3248(9)
_cell_length_b                   7.1002(13)
_cell_length_c                   11.877(2)
_cell_measurement_temperature    100(2)
_cell_volume                     444.84(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5963
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    7.949
_exptl_crystal_density_diffrn    3.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             420
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0182P)²+0.9399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0463
_refine_ls_wR_factor_ref         0.0481
_reflns_number_gt                1321
_reflns_number_total             1471
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702039f-file003.cif
_cod_data_source_block           gls002
_cod_original_cell_volume        444.83(14)
_cod_original_formula_sum        'H As F11 N S Xe'
_cod_database_code               4304542
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Xe1 Xe 0.38806(5) 0.75964(4) 0.13419(2) 0.01152(11) Uani 1 1 d . . .
As1 As 0.11789(8) 0.73929(6) -0.16129(4) 0.01049(13) Uani 1 1 d . . .
S1 S 0.2781(2) 0.75352(16) 0.40828(10) 0.0127(2) Uani 1 1 d . . .
F11 F 0.5246(5) 0.7051(4) 0.4665(2) 0.0176(6) Uani 1 1 d . . .
F10 F 0.2612(5) 0.9572(4) 0.4580(2) 0.0181(6) Uani 1 1 d . . .
F9 F 0.2982(5) 0.5516(3) 0.3577(2) 0.0175(6) Uani 1 1 d . . .
F8 F 0.0252(5) 0.8031(4) 0.3530(2) 0.0168(6) Uani 1 1 d . . .
F6 F 0.1005(5) 0.5120(3) -0.2018(2) 0.0193(6) Uani 1 1 d . . .
F7 F 0.1174(5) 0.6788(4) 0.5171(2) 0.0224(7) Uani 1 1 d . . .
F5 F 0.3505(5) 0.6591(4) -0.0738(2) 0.0178(6) Uani 1 1 d . . .
F4 F -0.1111(5) 0.8217(4) -0.2446(2) 0.0217(6) Uani 1 1 d . . .
N1 N 0.4737(8) 0.8396(6) 0.2902(3) 0.0144(9) Uani 1 1 d . . .
F3 F 0.3528(5) 0.7752(4) -0.2708(2) 0.0179(6) Uani 1 1 d . . .
F2 F -0.1070(5) 0.7048(4) -0.0485(2) 0.0236(7) Uani 1 1 d . . .
F1 F 0.1489(5) 0.9656(4) -0.1177(2) 0.0200(6) Uani 1 1 d . . .
H1 H 0.456(9) 0.950(8) 0.290(4) 0.010(14) Uiso 1 1 d . . .
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'
H H 0.0000 0.0000 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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
_geom_angle_publ_flag
N1 Xe1 F5 171.61(13) . . ?
F2 As1 F6 90.91(13) . . ?
F2 As1 F4 90.81(14) . . ?
F6 As1 F4 91.90(13) . . ?
F2 As1 F3 177.65(13) . . ?
F6 As1 F3 90.10(13) . . ?
F4 As1 F3 91.28(14) . . ?
F2 As1 F1 89.71(13) . . ?
F6 As1 F1 177.25(13) . . ?
F4 As1 F1 90.78(13) . . ?
F3 As1 F1 89.19(12) . . ?
F2 As1 F5 88.55(14) . . ?
F6 As1 F5 89.27(12) . . ?
F4 As1 F5 178.68(12) . . ?
F3 As1 F5 89.34(13) . . ?
F1 As1 F5 88.07(13) . . ?
F7 S1 F11 89.54(15) . . ?
F7 S1 F9 90.51(15) . . ?
F11 S1 F9 90.52(15) . . ?
F7 S1 F10 90.21(15) . . ?
F11 S1 F10 89.23(15) . . ?
F9 S1 F10 179.23(16) . . ?
F7 S1 F8 89.01(16) . . ?
F11 S1 F8 178.39(16) . . ?
F9 S1 F8 90.22(15) . . ?
F10 S1 F8 90.05(15) . . ?
F7 S1 N1 176.71(18) . . ?
F11 S1 N1 87.39(17) . . ?
F9 S1 N1 90.72(18) . . ?
F10 S1 N1 88.55(18) . . ?
F8 S1 N1 94.03(17) . . ?
As1 F5 Xe1 127.28(13) . . ?
S1 N1 Xe1 115.3(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Xe1 N1 2.069(4) . ?
Xe1 F5 2.633(3) . ?
As1 F2 1.712(3) . ?
As1 F6 1.715(2) . ?
As1 F4 1.715(3) . ?
As1 F3 1.721(3) . ?
As1 F1 1.733(2) . ?
As1 F5 1.758(3) . ?
S1 F7 1.559(3) . ?
S1 F11 1.565(3) . ?
S1 F9 1.571(3) . ?
S1 F10 1.578(3) . ?
S1 F8 1.578(3) . ?
S1 N1 1.761(4) . ?
