#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:25:20 +0100 (Wed, 23 Mar 2016) $
#$Revision: 179245 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/4/31/65/4316543.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_4316543
loop_
_publ_author_name
'Hugh St. A. Elliott'
'John F. Lehmann'
'H\'el\`ene P.A. Mercier'
'H. Donald Brooke Jenkins'
'Gary J. Schrobilgen'
_publ_section_title
;
 X-ray Crystal Structures of [XeF][MF6] (M = As, Sb, Bi), [XeF][M2F11] (M
 = Sb, Bi) and Estimated Thermochemical Data and Predicted Stabilities for
 Noble-Gas Fluorocation Salts using Volume-Based Thermodynamics
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8504
_journal_page_last               8523
_journal_paper_doi               10.1021/ic101152x
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'Xe F Bi F6'
_chemical_formula_sum            'Bi F7 Xe'
_chemical_formula_weight         473.28
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.251(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.235(2)
_cell_length_b                   9.946(4)
_cell_length_c                   12.333(6)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.78
_cell_measurement_theta_min      0
_cell_volume                     642.0(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8666
_diffrn_reflns_theta_full        27.39
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    32.710
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.0937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2.0-2 (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.896
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.913
_refine_diff_density_min         -7.432
_refine_diff_density_rms         0.533
_refine_ls_extinction_coef       0.0014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0409
_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/[\s^2^(Fo^2^)+(0.0742P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                1304
_reflns_number_total             1457
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101152x_si_002_4.cif
_cod_data_source_block           XeFBiF6
_cod_database_code               4316543
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi Bi 0.39149(7) 0.51722(4) 0.21886(3) 0.0101(2) Uani 1 1 d . . .
Xe Xe -0.00637(12) 0.23560(6) 0.02310(6) 0.0116(2) Uani 1 1 d . . .
F2 F 0.2094(14) 0.4055(7) 0.0942(6) 0.0231(16) Uani 1 1 d . . .
F7 F 0.0765(12) 0.6227(6) 0.2215(6) 0.0164(14) Uani 1 1 d . . .
F1 F -0.2010(14) 0.0917(7) -0.0400(7) 0.0251(17) Uani 1 1 d . . .
F6 F 0.5072(14) 0.6323(7) 0.1004(6) 0.0215(16) Uani 1 1 d . . .
F3 F 0.5460(13) 0.6264(6) 0.3373(6) 0.0206(15) Uani 1 1 d . . .
F4 F 0.2445(14) 0.3893(7) 0.3203(6) 0.0244(17) Uani 1 1 d . . .
F5 F 0.6883(13) 0.4012(7) 0.2003(7) 0.0238(17) 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
Bi 0.0095(3) 0.0079(3) 0.0125(3) -0.00132(14) -0.00699(17) -0.00059(13)
Xe 0.0115(4) 0.0107(3) 0.0123(4) -0.0008(2) -0.0084(3) -0.0007(2)
F2 0.022(3) 0.021(3) 0.026(4) -0.012(3) -0.007(3) -0.011(3)
F7 0.011(3) 0.016(3) 0.022(4) 0.000(3) -0.003(3) 0.004(3)
F1 0.023(4) 0.019(3) 0.033(5) -0.011(3) -0.013(3) -0.008(3)
F6 0.023(4) 0.022(3) 0.019(4) 0.007(3) -0.003(3) -0.005(3)
F3 0.020(3) 0.015(3) 0.026(4) -0.006(3) -0.019(3) 0.004(3)
F4 0.028(4) 0.021(3) 0.025(4) 0.009(3) -0.002(3) -0.003(3)
F5 0.014(3) 0.017(3) 0.040(5) -0.008(3) -0.005(3) 0.003(3)
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'
Xe Xe -0.4205 1.9578 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 '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
F5 Bi F4 90.9(3) . . ?
F5 Bi F7 173.0(3) . . ?
F4 Bi F7 89.7(3) . . ?
F5 Bi F6 89.9(3) . . ?
F4 Bi F6 171.4(3) . . ?
F7 Bi F6 88.5(3) . . ?
F5 Bi F3 95.6(3) . . ?
F4 Bi F3 92.6(3) . . ?
F7 Bi F3 91.4(3) . . ?
F6 Bi F3 95.8(3) . . ?
F5 Bi F2 87.2(3) . . ?
F4 Bi F2 86.9(3) . . ?
F7 Bi F2 85.8(3) . . ?
F6 Bi F2 84.6(3) . . ?
F3 Bi F2 177.2(3) . . ?
F1 Xe F2 178.4(3) . . ?
Bi F2 Xe 156.1(4) . . ?
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
Bi F5 1.953(7) . ?
Bi F4 1.954(7) . ?
Bi F7 1.955(6) . ?
Bi F6 1.962(7) . ?
Bi F3 1.978(7) . ?
Bi F2 2.108(7) . ?
Xe F1 1.913(7) . ?
Xe F2 2.204(7) . ?
