#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/67/2206748.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2206748
loop_
_publ_author_name
'Parvez, Masood'
'Piers, Warren E.'
'Ghesner, Ioan'
_publ_section_title
;
 Thallium tetrakis(pentafluorophenyl)borate
;
_journal_coeditor_code           LH6488
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1801
_journal_page_last               m1803
_journal_paper_doi               10.1107/S1600536805025808
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Tl +, C24 B F20 -'
_chemical_formula_moiety         'Tl +, C24 B F20 -'
_chemical_formula_sum            'C24 B F20 Tl'
_chemical_formula_weight         883.42
_chemical_name_systematic
;
Thallium perfluorotetraphenylborate
;
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_atom_sites_solution_primary     direct
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   19.095(12)
_cell_length_b                   19.095(12)
_cell_length_c                   19.095(12)
_cell_measurement_reflns_used    2240
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.0
_cell_volume                     6962(8)
_computing_cell_refinement       'Please supply'
_computing_data_collection       'Please supply'
_computing_data_reduction        'Please supply'
_computing_molecular_graphics    'Please supply'
_computing_publication_material  'Please supply'
_computing_structure_refinement  'Please supply'
_computing_structure_solution    'Please supply'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ'
_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  0.051
_diffrn_reflns_av_sigmaI/netI    0.063
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2240
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         4.0
_exptl_absorpt_coefficient_mu    7.14
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_correction_T_min  0.523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4920
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.69
_refine_ls_abs_structure_details 'Flack (1983), 504 Friedel pairs'
_refine_ls_abs_structure_Flack   0.007(13)
_refine_ls_extinction_coef       0.00038(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.065
_refine_ls_R_factor_gt           0.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0365P)²+3.02P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.077
_refine_ls_wR_factor_ref         0.087
_reflns_number_gt                949
_reflns_number_total             1236
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh6488.cif
_cod_data_source_block           I
_cod_database_code               2206748
_cod_database_fobs_code          2206748
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/4, z+1/4, -y+3/4'
'-x+3/4, -z+1/4, y+1/4'
'-z+3/4, -y+1/4, x+1/4'
'y, -z, -x+1/2'
'-z+1/2, x, -y'
'-z+1/4, y+1/4, -x+3/4'
'-y+1/4, x+1/4, -z+3/4'
'-z, -x+1/2, y'
'x, -y, -z+1/2'
'y+1/4, -x+3/4, -z+1/4'
'x+1/4, -z+3/4, -y+1/4'
'-x+1/2, y, -z'
'-y, -z+1/2, x'
'-x, -y+1/2, z'
'y+1/4, x+1/4, z+1/4'
'-y+1/2, z, -x'
'x+1/4, z+1/4, y+1/4'
'z+1/4, y+1/4, x+1/4'
'z+1/2, -x+1/2, -y'
'z, x, y'
'-y+3/4, -x+1/4, z+1/4'
'y, z, x'
'z+1/4, -y+3/4, -x+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+3/4, z+3/4, -y+5/4'
'-x+5/4, -z+3/4, y+3/4'
'-z+5/4, -y+3/4, x+3/4'
'y+1/2, -z+1/2, -x+1'
'-z+1, x+1/2, -y+1/2'
'-z+3/4, y+3/4, -x+5/4'
'-y+3/4, x+3/4, -z+5/4'
'-z+1/2, -x+1, y+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, -x+5/4, -z+3/4'
'x+3/4, -z+5/4, -y+3/4'
'-x+1, y+1/2, -z+1/2'
'-y+1/2, -z+1, x+1/2'
'-x+1/2, -y+1, z+1/2'
'y+3/4, x+3/4, z+3/4'
'-y+1, z+1/2, -x+1/2'
'x+3/4, z+3/4, y+3/4'
'z+3/4, y+3/4, x+3/4'
'z+1, -x+1, -y+1/2'
'z+1/2, x+1/2, y+1/2'
'-y+5/4, -x+3/4, z+3/4'
'y+1/2, z+1/2, x+1/2'
'z+3/4, -y+5/4, -x+3/4'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Tl1 0.24315(2) 0.24315(2) 0.24315(2) 0.0396(2) Uani d SP 0.75 Tl
F1 0.10699(18) 0.08402(18) 0.43741(18) 0.0278(8) Uani d . 1 F
F2 0.08684(18) -0.0109(2) 0.3404(2) 0.0418(10) Uani d . 1 F
F3 0.1950(2) -0.0853(2) 0.28459(19) 0.0389(10) Uani d . 1 F
F4 0.3274(2) -0.0575(2) 0.3284(2) 0.0390(10) Uani d . 1 F
F5 0.35129(18) 0.03994(17) 0.42775(19) 0.0267(9) Uani d . 1 F
C1 0.2318(3) 0.0702(3) 0.4353(3) 0.0198(13) Uani d . 1 C
C2 0.1656(3) 0.0527(3) 0.4113(3) 0.0267(15) Uani d . 1 C
C3 0.1528(3) 0.0022(4) 0.3601(3) 0.0298(14) Uani d . 1 C
C4 0.2073(4) -0.0349(3) 0.3329(3) 0.0286(16) Uani d . 1 C
C5 0.2745(3) -0.0207(3) 0.3552(3) 0.0230(14) Uani d . 1 C
C6 0.2839(3) 0.0303(3) 0.4056(3) 0.0234(14) Uani d . 1 C
B1 0.2500 0.1250 0.5000 0.018(2) Uani d S 1 B
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'
Tl Tl -2.8358 9.6688 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 C1 C2 . . 112.9(5) ?
C6 C1 B1 . . 120.4(5) ?
C2 C1 B1 . . 126.2(5) ?
F1 C2 C1 . . 121.4(6) ?
F1 C2 C3 . . 114.6(5) ?
C1 C2 C3 . . 124.0(6) ?
F2 C3 C4 . . 121.0(6) ?
F2 C3 C2 . . 119.4(6) ?
C4 C3 C2 . . 119.5(5) ?
F3 C4 C3 . . 119.7(6) ?
F3 C4 C5 . . 120.9(6) ?
C3 C4 C5 . . 119.3(5) ?
F4 C5 C4 . . 118.8(6) ?
F4 C5 C6 . . 122.7(6) ?
C4 C5 C6 . . 118.4(5) ?
F5 C6 C1 . . 118.6(5) ?
F5 C6 C5 . . 115.7(5) ?
C1 C6 C5 . . 125.8(6) ?
C1 B1 C1 48_445 4 101.6(4) y
C1 B1 C1 48_445 . 113.6(2) y
C1 B1 C1 4 . 113.6(2) ?
C1 B1 C1 48_445 13_556 113.6(2) ?
C1 B1 C1 4 13_556 113.6(2) ?
C1 B1 C1 . 13_556 101.6(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
F1 C2 . 1.364(7) y
F2 C3 . 1.338(7) y
F3 C4 . 1.353(7) y
F4 C5 . 1.333(6) y
F5 C6 . 1.368(7) y
C1 C6 . 1.375(8) y
C1 C2 . 1.386(8) y
C1 B1 . 1.656(6) y
C2 C3 . 1.394(9) y
C3 C4 . 1.363(9) y
C4 C5 . 1.378(9) y
C5 C6 . 1.381(9) y
B1 C1 48_445 1.655(6) y
B1 C1 4 1.655(6) y
B1 C1 13_556 1.656(6) y
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_site_symmetry_4
_geom_torsion
C6 C1 C2 F1 . 176.5(5)
B1 C1 C2 F1 . 4.3(9)
C6 C1 C2 C3 . -2.7(9)
B1 C1 C2 C3 . -175.0(5)
F1 C2 C3 F2 . 0.8(9)
C1 C2 C3 F2 . -179.9(6)
F1 C2 C3 C4 . -176.7(6)
C1 C2 C3 C4 . 2.5(11)
F2 C3 C4 F3 . 0.7(9)
C2 C3 C4 F3 . 178.2(6)
F2 C3 C4 C5 . -179.1(6)
C2 C3 C4 C5 . -1.6(10)
F3 C4 C5 F4 . 0.0(9)
C3 C4 C5 F4 . 179.8(5)
F3 C4 C5 C6 . -178.7(5)
C3 C4 C5 C6 . 1.1(10)
C2 C1 C6 F5 . -176.6(5)
B1 C1 C6 F5 . -3.9(8)
C2 C1 C6 C5 . 2.3(9)
B1 C1 C6 C5 . 175.0(5)
F4 C5 C6 F5 . -1.3(8)
C4 C5 C6 F5 . 177.3(5)
F4 C5 C6 C1 . 179.8(5)
C4 C5 C6 C1 . -1.6(10)
C6 C1 B1 C1 48_445 168.2(5)
C2 C1 B1 C1 48_445 -20.1(5)
C6 C1 B1 C1 4 52.8(4)
C2 C1 B1 C1 4 -135.5(7)
C6 C1 B1 C1 13_556 -69.5(5)
C2 C1 B1 C1 13_556 102.2(6)
