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#$Date: 2016-03-22 23:56:43 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179085 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/47/4304709.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_4304709
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 F5 N4 Xe'
_chemical_formula_weight         413.25
_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                   9.918(2)
_cell_length_b                   16.269(4)
_cell_length_c                   16.783(4)
_cell_measurement_temperature    100(2)
_cell_volume                     2708.0(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1349
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            50597
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    2.599
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.00068(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0124P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0430
_refine_ls_wR_factor_ref         0.0481
_reflns_number_gt                2487
_reflns_number_total             3941
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702259c-file003_4.cif
_cod_data_source_block           '[C6F5Xe][B(CN)4]'
_cod_original_cell_volume        2708.1(10)
_cod_database_code               4304709
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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Xe Xe 0.94181(2) 0.112689(11) 0.431749(10) 0.01768(6) Uani 1 1 d . . .
F5 F 1.15745(17) 0.10503(11) 0.56705(10) 0.0252(4) Uani 1 1 d . . .
F3 F 0.9954(2) 0.30379(12) 0.74650(11) 0.0387(6) Uani 1 1 d . . .
C6 C 1.0659(4) 0.16152(18) 0.58766(16) 0.0197(7) Uani 1 1 d . . .
F4 F 1.1810(2) 0.18876(12) 0.70773(11) 0.0335(5) Uani 1 1 d . . .
F1 F 0.7554(2) 0.24855(11) 0.51158(10) 0.0287(5) Uani 1 1 d . . .
B B 0.9430(4) -0.0298(2) 0.14210(19) 0.0179(7) Uani 1 1 d . . .
N3 N 1.0357(3) -0.18601(19) 0.11583(17) 0.0320(8) Uani 1 1 d . . .
N2 N 1.1015(3) 0.08645(18) 0.07066(18) 0.0305(7) Uani 1 1 d . . .
C1 C 0.9595(3) 0.17846(18) 0.53758(17) 0.0171(7) Uani 1 1 d . . .
C4 C 0.9811(4) 0.2608(2) 0.6787(2) 0.0272(9) Uani 1 1 d . . .
C10 C 0.9361(4) -0.00554(18) 0.23479(17) 0.0196(7) Uani 1 1 d . . .
C5 C 1.0776(4) 0.2034(2) 0.65880(18) 0.0226(8) Uani 1 1 d . . .
C2 C 0.8614(3) 0.23463(19) 0.55833(18) 0.0205(7) Uani 1 1 d . . .
C9 C 0.9992(3) -0.1210(2) 0.12858(18) 0.0224(7) Uani 1 1 d . . .
N4 N 0.9275(3) 0.01744(16) 0.29923(15) 0.0276(7) Uani 1 1 d . . .
C8 C 1.0359(3) 0.0369(2) 0.09899(19) 0.0220(8) Uani 1 1 d . . .
C7 C 0.7927(4) -0.02457(19) 0.10883(17) 0.0180(7) Uani 1 1 d . . .
N1 N 0.6851(3) -0.02160(17) 0.08698(15) 0.0236(7) Uani 1 1 d . . .
F2 F 0.7807(2) 0.33225(12) 0.65051(11) 0.0368(5) Uani 1 1 d . . .
C3 C 0.8725(4) 0.2760(2) 0.62977(19) 0.0242(8) 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
F5 C6 C1 120.0(2) . . ?
F5 C6 C5 120.4(3) . . ?
C1 C6 C5 119.6(3) . . ?
C7 B C8 110.2(3) . . ?
C7 B C9 109.0(3) . . ?
C8 B C9 111.4(3) . . ?
C7 B C10 106.6(3) . . ?
C8 B C10 107.3(3) . . ?
C9 B C10 112.3(2) . . ?
C6 C1 C2 121.3(3) . . ?
C6 C1 Xe 118.9(2) . . ?
C2 C1 Xe 119.8(2) . . ?
F3 C4 C3 119.6(3) . . ?
F3 C4 C5 119.0(3) . . ?
C3 C4 C5 121.4(3) . . ?
N4 C10 B 174.8(3) . . ?
F4 C5 C6 120.6(3) . . ?
F4 C5 C4 120.4(3) . . ?
C6 C5 C4 119.1(3) . . ?
F1 C2 C3 119.5(3) . . ?
F1 C2 C1 121.4(3) . . ?
C3 C2 C1 119.1(3) . . ?
N3 C9 B 176.8(3) . . ?
N2 C8 B 177.4(3) . . ?
N1 C7 B 178.3(3) . . ?
F2 C3 C4 120.0(3) . . ?
F2 C3 C2 120.4(3) . . ?
C4 C3 C2 119.6(3) . . ?
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
Xe C1 2.081(3) . ?
F5 C6 1.337(4) . ?
F3 C4 1.343(4) . ?
C6 C1 1.377(4) . ?
C6 C5 1.380(4) . ?
F4 C5 1.335(4) . ?
F1 C2 1.331(4) . ?
B C7 1.594(5) . ?
B C8 1.596(5) . ?
B C9 1.601(5) . ?
B C10 1.606(4) . ?
N3 C9 1.139(4) . ?
N2 C8 1.140(4) . ?
C1 C2 1.380(4) . ?
C4 C3 1.377(5) . ?
C4 C5 1.378(5) . ?
C10 N4 1.148(4) . ?
C2 C3 1.379(4) . ?
C7 N1 1.129(4) . ?
F2 C3 1.337(4) . ?
