#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:56:43 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179085 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/47/4304706.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_4304706
loop_
_publ_author_name
'Karsten Koppe'
'Hermann-J. Frohn'
'Hélène P. A. Mercier'
'Gary J. Schrobilgen'
_publ_section_title
;
[C6F5Xe]+ and [C6F5XeNCCH3]+ Salts of the Weakly Coordinating Borate Anions,
[BY4]- (Y = CN, CF3, or C6F5)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3205
_journal_page_last               3217
_journal_paper_doi               10.1021/ic702259c
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C10 B F17 Xe'
_chemical_formula_weight         585.21
_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_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                 99.740(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7507(19)
_cell_length_b                   15.950(5)
_cell_length_c                   14.715(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1561.6(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_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  0.0695
_diffrn_reflns_av_sigmaI/netI    0.0878
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13378
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    2.392
_exptl_crystal_density_diffrn    2.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088
_refine_diff_density_max         1.961
_refine_diff_density_min         -1.208
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0439P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                2243
_reflns_number_total             3710
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702259c-file003_1.cif
_cod_data_source_block           '[C6F5Xe][B(CF3)4]'
_cod_original_cell_volume        1561.5(8)
_cod_database_code               4304706
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
Xe1 Xe 0.68771(5) -0.15725(2) 0.85395(2) 0.02839(14) Uani 1 1 d . . .
F17 F 1.0503(4) 0.2334(2) 0.7963(2) 0.0318(8) Uani 1 1 d . . .
F7 F 1.0664(4) 0.0924(2) 0.9231(2) 0.0364(8) Uani 1 1 d . . .
F11 F 0.8850(4) 0.35235(18) 0.9356(2) 0.0317(7) Uani 1 1 d . . .
F16 F 0.7570(4) 0.28476(19) 0.7510(2) 0.0321(8) Uani 1 1 d . . .
F15 F 0.8095(5) 0.1512(2) 0.7393(2) 0.0360(8) Uani 1 1 d . . .
F14 F 0.4538(4) 0.1677(2) 0.8151(2) 0.0404(9) Uani 1 1 d . . .
F8 F 0.7627(4) 0.04628(19) 0.8946(2) 0.0369(8) Uani 1 1 d . . .
F1 F 0.8752(4) -0.08607(19) 0.6910(2) 0.0339(8) Uani 1 1 d . . .
F10 F 1.1042(4) 0.2612(2) 0.9971(2) 0.0357(8) Uani 1 1 d . . .
F13 F 0.4824(4) 0.2863(2) 0.8845(2) 0.0352(8) Uani 1 1 d . . .
F9 F 0.8266(5) 0.2769(2) 1.0494(2) 0.0395(8) Uani 1 1 d . . .
F4 F 0.1551(5) 0.0656(2) 0.6886(3) 0.0617(12) Uani 1 1 d . . .
F6 F 0.8788(4) 0.0998(2) 1.0272(2) 0.0353(8) Uani 1 1 d . . .
F5 F 0.2886(5) -0.0514(2) 0.8188(2) 0.0457(9) Uani 1 1 d . . .
F12 F 0.4877(5) 0.1723(2) 0.9633(2) 0.0420(9) Uani 1 1 d . . .
F2 F 0.7420(6) 0.0314(2) 0.5608(2) 0.0549(10) Uani 1 1 d . . .
F3 F 0.3859(6) 0.1081(2) 0.5621(3) 0.0642(12) Uani 1 1 d . . .
C10 C 0.8530(7) 0.2177(3) 0.7968(4) 0.0228(12) Uani 1 1 d . . .
B1 B 0.7998(8) 0.2029(4) 0.8985(4) 0.0193(13) Uani 1 1 d . . .
C9 C 0.5574(8) 0.2071(4) 0.8898(4) 0.0290(13) Uani 1 1 d . . .
C6 C 0.3945(7) -0.0316(4) 0.7539(4) 0.0296(13) Uani 1 1 d . . .
C8 C 0.9013(7) 0.2727(3) 0.9687(3) 0.0240(12) Uani 1 1 d . . .
C1 C 0.5779(7) -0.0694(3) 0.7510(3) 0.0214(11) Uani 1 1 d . . .
C7 C 0.8757(7) 0.1107(3) 0.9345(4) 0.0253(12) Uani 1 1 d . . .
C3 C 0.6295(9) 0.0107(4) 0.6236(4) 0.0318(14) Uani 1 1 d . . .
C5 C 0.3307(8) 0.0272(4) 0.6883(5) 0.0406(16) Uani 1 1 d . . .
C2 C 0.6972(7) -0.0494(3) 0.6883(4) 0.0251(12) Uani 1 1 d . . .
C4 C 0.4463(9) 0.0485(4) 0.6239(4) 0.0392(15) 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
C C 0.0033 0.0016 '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'
Xe Xe -0.4205 1.9578 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
F17 C10 F15 104.4(4) . . ?
F17 C10 F16 103.7(4) . . ?
F15 C10 F16 105.6(4) . . ?
F17 C10 B1 113.9(4) . . ?
F15 C10 B1 113.9(4) . . ?
F16 C10 B1 114.2(4) . . ?
C8 B1 C10 111.1(4) . . ?
C8 B1 C7 110.2(4) . . ?
C10 B1 C7 109.3(4) . . ?
C8 B1 C9 109.8(4) . . ?
C10 B1 C9 107.5(4) . . ?
C7 B1 C9 108.9(4) . . ?
F14 C9 F13 104.4(4) . . ?
F14 C9 F12 104.7(4) . . ?
F13 C9 F12 104.4(4) . . ?
F14 C9 B1 114.9(4) . . ?
F13 C9 B1 113.9(5) . . ?
F12 C9 B1 113.5(4) . . ?
F5 C6 C5 122.1(5) . . ?
F5 C6 C1 120.9(5) . . ?
C5 C6 C1 117.1(5) . . ?
F11 C8 F9 104.2(4) . . ?
F11 C8 F10 104.5(4) . . ?
F9 C8 F10 103.7(4) . . ?
F11 C8 B1 115.0(4) . . ?
F9 C8 B1 114.6(4) . . ?
F10 C8 B1 113.7(4) . . ?
C2 C1 C6 123.6(5) . . ?
C2 C1 Xe1 117.8(4) . . ?
C6 C1 Xe1 118.4(4) . . ?
F8 C7 F7 105.0(4) . . ?
F8 C7 F6 104.4(4) . . ?
F7 C7 F6 103.9(4) . . ?
F8 C7 B1 115.1(4) . . ?
F7 C7 B1 114.2(4) . . ?
F6 C7 B1 113.1(4) . . ?
F2 C3 C2 119.5(5) . . ?
F2 C3 C4 120.6(5) . . ?
C2 C3 C4 119.9(5) . . ?
F4 C5 C6 119.2(6) . . ?
F4 C5 C4 119.9(6) . . ?
C6 C5 C4 120.9(5) . . ?
F1 C2 C1 120.8(5) . . ?
F1 C2 C3 121.3(5) . . ?
C1 C2 C3 117.9(5) . . ?
F3 C4 C5 120.4(6) . . ?
F3 C4 C3 118.9(6) . . ?
C5 C4 C3 120.7(6) . . ?
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 C1 2.104(5) . ?
F17 C10 1.357(5) . ?
F7 C7 1.358(5) . ?
F11 C8 1.358(6) . ?
F16 C10 1.368(6) . ?
F15 C10 1.358(6) . ?
F14 C9 1.354(6) . ?
F8 C7 1.353(6) . ?
F1 C2 1.331(6) . ?
F10 C8 1.375(6) . ?
F13 C9 1.358(6) . ?
F9 C8 1.368(5) . ?
F4 C5 1.335(6) . ?
F6 C7 1.371(6) . ?
F5 C6 1.324(6) . ?
F12 C9 1.368(6) . ?
F2 C3 1.334(6) . ?
F3 C4 1.330(7) . ?
C10 B1 1.614(7) . ?
B1 C8 1.593(8) . ?
B1 C7 1.616(8) . ?
B1 C9 1.621(7) . ?
C6 C5 1.362(8) . ?
C6 C1 1.384(7) . ?
C1 C2 1.361(7) . ?
C3 C2 1.373(7) . ?
C3 C4 1.377(8) . ?
C5 C4 1.369(9) . ?
