#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013344.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_2013344
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  m162
_journal_page_last  m164
_publ_section_title
;
Tetra-n-butylammonium tetrakis(pentafluorobenzenethiolato-\kS)aurate(III)
;
loop_
_publ_author_name
  ' Seiji Watase '
  'Takayuki Kitamura'
  'Nobuko Kanehisa'
  'Masami Nakamoto'
  'Yasushi Kai'
  'Shozo Yanagida'
_chemical_formula_moiety  'C16 H36 N 1+, C24 Au F20 S4 1-'
_chemical_formula_sum  'C40 H36 Au F20 N S4'
_chemical_formula_iupac  '(C16 H36 N) [Au (C6 F5 S)4]'
_chemical_formula_weight  1235.91
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'I 4/m'
_symmetry_space_group_name_Hall  -I_4
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,-y,z
  -y,x,z
  y,-x,z
  -x,-y,-z
  x,y,-z
  y,-x,-z
  -y,x,-z
  1/2+x,1/2+y,1/2+z
  1/2-x,1/2-y,1/2+z
  1/2-y,1/2+x,1/2+z
  1/2+y,1/2-x,1/2+z
  1/2-x,1/2-y,1/2-z
  1/2+x,1/2+y,1/2-z
  1/2+y,1/2-x,1/2-z
  1/2-y,1/2+x,1/2-z
_cell_length_a  14.7427(4)
_cell_length_b  14.7427(4)
_cell_length_c  22.0412(6)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  4790.6(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  296.2
_exptl_crystal_density_diffrn  1.713
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_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Au1 0.0000 0.0000 0.20905(2) 0.06283(8) Uani d S 1.00 . . Au
  S1 0.14309(10) 0.06818(10) 0.20316(8) 0.0895(5) Uani d . 1.00 . . S
  F1 0.1525(3) 0.2469(3) 0.1407(2) 0.131(2) Uani d . 1.00 . . F
  F2 0.1437(4) 0.4121(3) 0.1891(3) 0.175(2) Uani d . 1.00 . . F
  F3 0.1164(3) 0.4319(4) 0.3104(4) 0.192(3) Uani d . 1.00 . . F
  F4 0.1015(4) 0.2830(5) 0.3811(3) 0.193(3) Uani d . 1.00 . . F
  F5 0.1119(4) 0.1178(3) 0.3323(2) 0.140(2) Uani d . 1.00 . . F
  N1 0.0000 0.0000 0.5000 0.068(2) Uani d S 1.00 . . N
  N2 0.0000 0.0000 1.0000 0.090(2) Uani d S 1.00 . . N
  C1 0.1333(3) 0.1773(4) 0.2360(3) 0.071(2) Uani d . 1.00 . . C
  C2 0.1403(4) 0.2541(4) 0.2017(3) 0.087(2) Uani d . 1.00 . . C
  C3 0.1358(5) 0.3396(5) 0.2256(6) 0.114(3) Uani d . 1.00 . . C
  C4 0.1219(5) 0.3494(6) 0.2853(6) 0.121(3) Uani d . 1.00 . . C
  C5 0.1143(5) 0.2740(8) 0.3212(5) 0.121(3) Uani d . 1.00 . . C
  C6 0.1204(4) 0.1901(5) 0.2959(3) 0.093(2) Uani d . 1.00 . . C
  C7 -0.0311(9) 0.0792(9) 0.4591(6) 0.098(4) Uani d P 0.50 . . C
  C8 -0.0594(9) 0.1623(8) 0.5000 0.119(4) Uani d S 1.00 . . C
  C9 -0.0970(10)
  0.2340(10)
  0.4562(9) 0.148(7) Uani d P 0.50 . . C
  C10 -0.1200(10)
  0.3190(10)
  0.5000 0.213(9) Uani d S 1.00 . . C
  C11 0.0833(10) 0.0190(10)
  1.0410(6) 0.116(5) Uani d P 0.50 . . C
  C12 0.1650(10)
  0.0440(10)
  1.0000 0.149(6) Uani d S 1.00 . . C
  C13 0.247(2) 0.0580(10)
  1.0410(10)
  0.166(9) Uani d P 0.50 . . C
  C14 0.3270(10)
  0.0840(10)
  1.0000 0.190(8) Uani d S 1.00 . . C
  H1 0.0172 0.0966 0.4331 0.1173 Uiso calc P 0.50 . . H
  H2 -0.0815 0.0604 0.4354 0.1173 Uiso calc P 0.50 . . H
  H3 -0.1046 0.1447 0.5283 0.1432 Uiso calc P 0.50 . . H
  H4 -0.0082 0.1853 0.5212 0.1432 Uiso calc P 0.50 . . H
  H5 -0.0529 0.2506 0.4266 0.1776 Uiso calc P 0.50 . . H
  H6 -0.1502 0.2132 0.4364 0.1776 Uiso calc P 0.50 . . H
  H7 -0.0658 0.3383 0.5197 0.2555 Uiso calc P 0.50 . . H
  H8 -0.1437 0.3674 0.4766 0.2555 Uiso calc P 0.50 . . H
  H9 -0.1630 0.3009 0.5295 0.2555 Uiso calc P 0.50 . . H
  H10 0.0701 0.0681 1.0676 0.1388 Uiso calc P 0.50 . . H
  H11 0.0974 -0.0334 1.0641 0.1388 Uiso calc P 0.50 . . H
  H12 0.1767 -0.0034 0.9721 0.1788 Uiso calc P 0.50 . . H
  H13 0.1525 0.0986 0.9784 0.1788 Uiso calc P 0.50 . . H
  H14 0.2351 0.1054 1.0696 0.1995 Uiso calc P 0.50 . . H
  H15 0.2597 0.0036 1.0629 0.1995 Uiso calc P 0.50 . . H
  H16 0.3801 0.0925 1.0240 0.2280 Uiso calc P 0.50 . . H
  H17 0.3379 0.0360 0.9718 0.2280 Uiso calc P 0.50 . . H
  H18 0.3136 0.1378 0.9787 0.2280 Uiso calc P 0.50 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Au1 0.0556(2) 0.0556 0.0773(3) 0.0000 0.0000 0.0000
  S1 0.0605(7) 0.0669(8) 0.1410(10)
  -0.0023(6) 0.0196(9) 0.0058(9)
  F1 0.137(4) 0.120(3) 0.138(4) -0.011(2) 0.002(3) 0.042(3)
  F2 0.156(4) 0.077(3) 0.292(6) -0.014(3) 0.008(5) 0.062(4)
  F3 0.119(4) 0.116(4) 0.340(8) -0.020(3) 0.036(5) -0.110(5)
  F4 0.188(6) 0.248(7) 0.143(4) -0.020(5) 0.029(4) -0.075(5)
  F5 0.171(5) 0.142(4) 0.107(3) -0.008(3) 0.012(3) 0.036(3)
  N1 0.082(5) 0.0822 0.038(5) 0.0000 0.0000 0.0000
  N2 0.108(7) 0.1080 0.054(7) 0.0000 0.0000 0.0000
  C1 0.051(3) 0.061(3) 0.101(4) -0.006(2) -0.001(3) 0.009(3)
  C2 0.065(3) 0.080(4) 0.117(5) -0.011(3) 0.003(3) 0.013(4)
  C3 0.072(4) 0.061(4) 0.208(9) -0.010(3) 0.010(5) 0.016(5)
  C4 0.059(4) 0.095(6) 0.210(10)
  -0.014(3) 0.014(5) -0.038(7)
  C5 0.072(4) 0.151(8) 0.139(7) -0.015(5) 0.006(5) -0.037(7)
  C6 0.073(4) 0.100(5) 0.105(5) -0.010(3) -0.006(4) -0.002(5)
  C7 0.113(10) 0.102(9) 0.078(7) 0.006(8) -0.012(7) 0.019(7)
  C8 0.149(10) 0.104(8) 0.104(7) 0.025(7) 0.0000 0.0000
  C9 0.18(2) 0.120(10)
  0.150(10)
  0.020(10)
  0.020(10)
  0.000(10)
  C10 0.21(2) 0.130(10)
  0.30(2) 0.050(10)
  0.0000 0.0000
  C11 0.120(10)
  0.140(10)
  0.080(7) 0.000(10)
  -0.007(8) 0.005(9)
  C12 0.130(10)
  0.21(2) 0.105(8) -0.030(10)
  0.0000 0.0000
  C13 0.17(2) 0.17(2) 0.16(2) -0.030(10)
  0.07(2) 0.000(10)
  C14 0.18(2) 0.19(2) 0.20(2) -0.050(10)
  0.0000 0.0000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Au1 S1 . . 2.3400(10)
  yes
  S1 C1 . . 1.770(6) yes
  F1 C2 . . 1.361(8) no
  F2 C3 . . 1.343(9) no
  F3 C4 . . 1.339(9) no
  F4 C5 . . 1.340(10)
  no
  F5 C6 . . 1.340(8) no
  N1 C7 . . 1.540(10)
  no
  N2 C11 . . 1.550(10)
  no
  C1 C2 . . 1.366(8) no
  C1 C6 . . 1.348(9) no
  C2 C3 . . 1.370(10)
  no
  C3 C4 . . 1.340(10)
  no
  C4 C5 . . 1.370(10)
  no
  C5 C6 . . 1.360(10)
  no
  C7 C8 . . 1.58(2) no
  C7 H1 . . 0.950 no
  C7 H2 . . 0.950 no
  C8 C9 . . 1.54(2) no
  C8 H3 . . 0.950 no
  C8 H4 . . 0.950 no
  C9 C10 . . 1.61(2) no
  C9 H5 . . 0.950 no
  C9 H6 . . 0.950 no
  C10 H7 . . 0.950 no
  C10 H8 . . 0.950 no
  C10 H9 . . 0.950 no
  C11 C12 . . 1.55(2) no
  C11 H10 . . 0.950 no
  C11 H11 . . 0.950 no
  C12 C13 . . 1.53(2) no
  C12 H12 . . 0.950 no
  C12 H13 . . 0.950 no
  C13 C14 . . 1.55(2) no
  C13 H14 . . 0.950 no
  C13 H15 . . 0.950 no
  C14 H16 . . 0.950 no
  C14 H17 . . 0.950 no
  C14 H18 . . 0.950 no