#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:23:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179375 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/72/4327215.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_4327215
loop_
_publ_author_name
'Gregory L. Smith'
'Hélène P. A. Mercier'
'Gary J. Schrobilgen'
_publ_section_title
;
 Synthesis of [F3S\\tbNXeF][AsF6] and Structural Study by Multi-NMR and
 Raman Spectroscopy, Electronic Structure Calculations, and X-ray
 Crystallography
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1369
_journal_page_last               1378
_journal_paper_doi               10.1021/ic061899+
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'As F10 N S Xe'
_chemical_formula_weight         442.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.7844(3)
_cell_length_b                   12.3857(4)
_cell_length_c                   16.2550(5)
_cell_measurement_temperature    100(2)
_cell_volume                     1768.56(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0735
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34237
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    7.973
_exptl_crystal_density_diffrn    3.322
_exptl_crystal_F_000             1600
_refine_diff_density_max         0.830
_refine_diff_density_min         -1.892
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       0.00139(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0011P)²+12.7797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                2320
_reflns_number_total             2700
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0618992Bsi20061003_094028.cif
_cod_data_source_block           F3SNXeF+AsF6-
_cod_database_code               4327215
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
Xe1 Xe 0.05106(3) 0.32024(2) 0.290193(19) 0.01625(9) Uani 1 1 d
As2 As 0.22300(5) 0.09061(4) 0.13688(3) 0.01279(11) Uani 1 1 d
S3 S 0.21232(13) 0.15810(10) 0.43926(7) 0.0154(2) Uani 1 1 d
F4 F 0.2263(3) 0.0498(2) 0.39914(18) 0.0200(6) Uani 1 1 d
F3 F 0.1104(3) 0.1243(3) 0.50895(18) 0.0210(6) Uani 1 1 d
F10 F 0.4144(3) 0.0957(3) 0.1156(2) 0.0328(8) Uani 1 1 d
F2 F 0.3596(3) 0.1558(3) 0.48632(19) 0.0229(7) Uani 1 1 d
F1 F -0.0656(4) 0.3779(3) 0.1991(2) 0.0294(7) Uani 1 1 d
F9 F 0.2386(4) -0.0454(2) 0.1556(2) 0.0248(7) Uani 1 1 d
F8 F 0.2097(4) 0.2265(3) 0.1175(2) 0.0319(8) Uani 1 1 d
F7 F 0.0326(3) 0.0867(3) 0.1588(2) 0.0312(8) Uani 1 1 d
F6 F 0.2613(4) 0.1188(3) 0.23805(18) 0.0274(7) Uani 1 1 d
F5 F 0.1850(4) 0.0645(3) 0.03546(19) 0.0337(8) Uani 1 1 d
N1 N 0.1841(5) 0.2533(4) 0.3958(3) 0.0206(9) Uani 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'
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
F1 Xe1 N1 179.56(16)
F5 As2 F7 90.28(18)
F5 As2 F9 90.03(16)
F7 As2 F9 90.76(16)
F5 As2 F8 89.74(17)
F7 As2 F8 89.99(17)
F9 As2 F8 179.22(17)
F5 As2 F6 179.12(17)
F7 As2 F6 89.88(17)
F9 As2 F6 90.83(16)
F8 As2 F6 89.39(16)
F5 As2 F10 90.20(18)
F7 As2 F10 179.39(19)
F9 As2 F10 89.63(16)
F8 As2 F10 89.63(17)
F6 As2 F10 89.64(17)
N1 S3 F4 123.4(2)
N1 S3 F3 120.7(2)
F4 S3 F3 97.33(18)
N1 S3 F2 115.2(2)
F4 S3 F2 97.73(18)
F3 S3 F2 97.11(18)
S3 N1 Xe1 142.5(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Xe1 F1 1.938(3)
Xe1 N1 2.236(4)
As2 F5 1.713(3)
As2 F7 1.711(3)
As2 F9 1.717(3)
As2 F8 1.717(3)
As2 F6 1.715(3)
As2 F10 1.718(3)
S3 N1 1.397(5)
S3 F4 1.496(3)
S3 F3 1.503(3)
S3 F2 1.503(3)
