#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/17/4331712.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4331712
loop_
_publ_author_name
'Fir, Barbara'
'Whalen, J. Marc'
'Mercier, Hélène P. A.'
'Dixon, David A.'
'Schrobilgen, Gary J.'
_publ_section_title
;
 Syntheses of [F5TeNH3][AsF6], [F5TeN(H)Xe][AsF6], and F5TeNF2and
 Characterization by Multi-NMR and Raman Spectroscopy and by Electronic
 Structure Calculations:  The X-ray Crystal Structures of α- and
 β-F5TeNH2, [F5TeNH3][AsF6], and [F5TeN(H)Xe][AsF6]
;
_journal_issue                   5
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1978
_journal_page_last               1996
_journal_paper_doi               10.1021/ic051451t
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'As F11 H N Te Xe'
_chemical_formula_weight         557.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_cell_angle_alpha                86.736(3)
_cell_angle_beta                 84.064(3)
_cell_angle_gamma                85.531(3)
_cell_formula_units_Z            2
_cell_length_a                   5.3898(3)
_cell_length_b                   7.0580(3)
_cell_length_c                   12.5326(4)
_cell_measurement_temperature    164(2)
_cell_volume                     472.18(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      164(2)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2202
_diffrn_reflns_theta_max         28.75
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    10.295
_exptl_crystal_density_diffrn    3.924
_exptl_crystal_F_000             492
_refine_diff_density_max         1.427
_refine_diff_density_min         -1.910
_refine_diff_density_rms         0.339
_refine_ls_extinction_coef       0.0176(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.080
_refine_ls_goodness_of_fit_obs   1.132
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_restrained_S_obs      1.132
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_obs          0.0373
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0577P)²+0.3152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0972
_refine_ls_wR_factor_obs         0.0946
_reflns_number_observed          1932
_reflns_number_total             2202
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic051451tsup1.cif
_cod_data_source_block           F5TeN(H)Xe+AsF6-
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+0.3152P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+0.3152P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'H As F11 N Te Xe'
_cod_database_code               4331712
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Te1 0.0167(2) 0.0199(2) 0.0188(2) -0.00023(14) -0.00215(14) -0.0035(2)
F1 0.032(2) 0.039(2) 0.023(2) 0.001(2) 0.007(2) -0.011(2)
F2 0.015(2) 0.037(2) 0.037(2) 0.005(2) -0.0056(15) -0.003(2)
F3 0.036(2) 0.022(2) 0.031(2) -0.0071(15) -0.002(2) -0.003(2)
F4 0.036(2) 0.019(2) 0.028(2) -0.0042(14) -0.004(2) -0.007(2)
F5 0.022(2) 0.036(2) 0.028(2) 0.006(2) -0.0106(15) -0.003(2)
N1 0.021(3) 0.030(3) 0.023(2) -0.002(2) -0.007(2) -0.007(2)
Xe1 0.0196(3) 0.0239(2) 0.0195(2) -0.00126(15) -0.00232(14) -0.0005(2)
As1 0.0174(3) 0.0185(3) 0.0216(3) -0.0001(2) -0.0025(2) -0.0016(2)
F6 0.034(3) 0.042(2) 0.029(2) -0.004(2) 0.010(2) -0.009(2)
F7 0.044(3) 0.020(2) 0.043(2) -0.006(2) -0.015(2) -0.005(2)
F8 0.037(3) 0.044(2) 0.045(2) 0.002(2) 0.021(2) -0.007(2)
F9 0.036(3) 0.035(2) 0.050(2) 0.006(2) -0.024(2) 0.003(2)
F10 0.038(2) 0.021(2) 0.040(2) -0.010(2) 0.001(2) -0.003(2)
F11 0.034(2) 0.037(2) 0.029(2) -0.004(2) -0.016(2) 0.006(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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
Te1 Te 0.72380(7) 0.74516(5) 0.60271(3) 0.01837(15) Uani 1 d
F1 F 0.9002(8) 0.8228(5) 0.4812(3) 0.0316(9) Uani 1 d
F2 F 1.0142(7) 0.6840(6) 0.6607(3) 0.0297(8) Uani 1 d
F3 F 0.7326(8) 0.5080(5) 0.5522(3) 0.0296(8) Uani 1 d
F4 F 0.7111(8) 0.9810(5) 0.6556(3) 0.0274(8) Uani 1 d
F5 F 0.4429(7) 0.8098(5) 0.5389(3) 0.0283(8) Uani 1 d
N1 N 0.5127(10) 0.6557(8) 0.7318(4) 0.0241(11) Uani 1 d
H1 H 0.5255(122) 0.5241(92) 0.7357(51) 0.015(16) Uiso 1 d
Xe1 Xe 0.60875(7) 0.73957(5) 0.87454(3) 0.0210(2) Uani 1 d
As1 As 0.88845(11) 0.75855(8) 1.14846(4) 0.0191(2) Uani 1 d
F6 F 0.6577(8) 0.7256(6) 1.2491(3) 0.0353(10) Uani 1 d
F7 F 0.9059(8) 0.9851(5) 1.1852(3) 0.0344(9) Uani 1 d
F8 F 1.1075(9) 0.7870(6) 1.0437(4) 0.0436(10) Uani 1 d
F9 F 1.1104(8) 0.6710(6) 1.2269(4) 0.0394(10) Uani 1 d
F10 F 0.8539(8) 0.5354(5) 1.1078(3) 0.0328(9) Uani 1 d
F11 F 0.6617(8) 0.8425(6) 1.0647(3) 0.0329(9) Uani 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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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 Te1 F5 88.4(2)
F1 Te1 F2 88.8(2)
F5 Te1 F2 177.2(2)
F1 Te1 F3 89.6(2)
F5 Te1 F3 89.6(2)
F2 Te1 F3 90.4(2)
F1 Te1 F4 91.5(2)
F5 Te1 F4 90.4(2)
F2 Te1 F4 89.7(2)
F3 Te1 F4 178.9(2)
F1 Te1 N1 176.6(2)
F5 Te1 N1 88.6(2)
F2 Te1 N1 94.2(2)
F3 Te1 N1 88.8(2)
F4 Te1 N1 90.1(2)
Te1 N1 Xe1 115.1(2)
N1 Xe1 F11 171.6(2)
F9 As1 F8 90.5(2)
F9 As1 F6 91.9(2)
F8 As1 F6 176.8(2)
F9 As1 F7 92.8(2)
F8 As1 F7 91.9(2)
F6 As1 F7 90.1(2)
F9 As1 F10 90.8(2)
F8 As1 F10 88.8(2)
F6 As1 F10 89.1(2)
F7 As1 F10 176.4(2)
F9 As1 F11 178.1(2)
F8 As1 F11 88.6(2)
F6 As1 F11 88.9(2)
F7 As1 F11 89.0(2)
F10 As1 F11 87.4(2)
As1 F11 Xe1 128.1(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Te1 F1 1.791(4)
Te1 F5 1.801(4)
Te1 F2 1.805(4)
Te1 F3 1.819(3)
Te1 F4 1.820(3)
Te1 N1 1.982(5)
N1 Xe1 2.044(4)
Xe1 F11 2.580(3)
As1 F9 1.684(4)
As1 F8 1.686(4)
As1 F6 1.697(4)
As1 F7 1.701(3)
As1 F10 1.712(3)
As1 F11 1.740(4)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
F1 Te1 N1 Xe1 -162.7(32)
F5 Te1 N1 Xe1 -134.5(3)
F2 Te1 N1 Xe1 45.6(3)
F3 Te1 N1 Xe1 135.9(3)
F4 Te1 N1 Xe1 -44.2(3)
Te1 N1 Xe1 F11 151.6(10)
F9 As1 F11 Xe1 -15.0(65)
F8 As1 F11 Xe1 48.1(3)
F6 As1 F11 Xe1 -129.9(3)
F7 As1 F11 Xe1 140.1(3)
F10 As1 F11 Xe1 -40.7(3)
N1 Xe1 F11 As1 132.7(12)
