#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012899.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_2012899
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m439
_journal_page_last  m440
_publ_section_title
;
Tetraphenylarsonium tetraiodothallate(III)
;
_space_group_IT_number           88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_[local]_cod_cif_authors_sg_H-M  'I 41/a'
loop_
_publ_author_name
  'Linden, Anthony'
  'James, Bruce D.'
_chemical_formula_moiety  'C24 H20 As 1+, I4 Tl 1-'
_chemical_formula_sum  'C24 H20 As I4 Tl'
_chemical_formula_iupac  '(C24 H20 As) [Tl I4]'
_chemical_formula_weight  1095.26
_chemical_melting_point  413
_symmetry_cell_setting  tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y+1/2, z'
  '-y+3/4, x+1/4, z+1/4'
  'y+1/4, -x+1/4, z+1/4'
  'x+1/2, y+1/2, z+1/2'
  '-x+1/2, -y+1, z+1/2'
  '-y+5/4, x+3/4, z+3/4'
  'y+3/4, -x+3/4, z+3/4'
  '-x, -y, -z'
  'x, y-1/2, -z'
  'y-3/4, -x-1/4, -z-1/4'
  '-y-1/4, x-1/4, -z-1/4'
  '-x+1/2, -y+1/2, -z+1/2'
  'x+1/2, y, -z+1/2'
  'y-1/4, -x+1/4, -z+1/4'
  '-y+1/4, x+1/4, -z+1/4'
_cell_length_a  14.7686(3)
_cell_length_b  14.7686(3)
_cell_length_c  13.1319(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2864.22(11)
_cell_formula_units_Z  4
_cell_measurement_temperature  160.0(10)
_exptl_crystal_density_diffrn  2.540
_diffrn_ambient_temperature  160.0(10)
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
  Tl 0.5000 0.7500 0.6250 0.03529(11) Uani d S 1 . . Tl
  I 0.63475(2) 0.83385(2) 0.51273(2) 0.04527(12) Uani d . 1 . . I
  As 0.5000 0.7500 0.1250 0.02783(17) Uani d S 1 . . As
  C1 0.5776(3) 0.6805(3) 0.2104(3) 0.0311(7) Uani d . 1 . . C
  C2 0.5391(3) 0.6346(3) 0.2921(3) 0.0409(9) Uani d . 1 . . C
  H2 0.4762 0.6401 0.3057 0.049 Uiso calc R 1 . . H
  C3 0.5935(4) 0.5807(4) 0.3537(4) 0.0488(11) Uani d . 1 . . C
  H3 0.5678 0.5484 0.4092 0.059 Uiso calc R 1 . . H
  C4 0.6849(3) 0.5742(3) 0.3339(4) 0.0466(10) Uani d . 1 . . C
  H4 0.7219 0.5370 0.3757 0.056 Uiso calc R 1 . . H
  C5 0.7233(3) 0.6213(3) 0.2539(3) 0.0424(9) Uani d . 1 . . C
  H5 0.7867 0.6173 0.2420 0.051 Uiso calc R 1 . . H
  C6 0.6698(3) 0.6746(3) 0.1908(3) 0.0360(8) Uani d . 1 . . C
  H6 0.6959 0.7065 0.1352 0.043 Uiso calc R 1 . . 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
  Tl 0.03596(13) 0.03596(13) 0.03397(17) 0.000 0.000 0.000
  I 0.04061(18) 0.0507(2) 0.04452(18) -0.00312(12) 0.00632(11) 0.00371(12)
  As 0.0283(2) 0.0283(2) 0.0268(3) 0.000 0.000 0.000
  C1 0.0345(19) 0.0310(18) 0.0279(16) -0.0005(14) -0.0037(14) -0.0003(13)
  C2 0.038(2) 0.048(2) 0.037(2) 0.0001(19) 0.0027(16) 0.0070(17)
  C3 0.055(3) 0.051(3) 0.041(2) 0.001(2) -0.008(2) 0.012(2)
  C4 0.051(3) 0.042(2) 0.047(2) 0.005(2) -0.019(2) 0.0012(19)
  C5 0.035(2) 0.042(2) 0.051(2) 0.0029(17) -0.0111(17) -0.0081(18)
  C6 0.037(2) 0.035(2) 0.0366(19) -0.0021(16) -0.0044(16) -0.0047(15)
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
  Tl I . 2.7691(3) yes
  As C1 . 1.904(4) yes
  C1 C6 . 1.389(6) ?
  C1 C2 . 1.390(6) ?
  C2 C3 . 1.391(6) ?
  C2 H2 . 0.9500 ?
  C3 C4 . 1.377(7) ?
  C3 H3 . 0.9500 ?
  C4 C5 . 1.383(7) ?
  C4 H4 . 0.9500 ?
  C5 C6 . 1.389(6) ?
  C5 H5 . 0.9500 ?
  C6 H6 . 0.9500 ?
_cod_database_code 2012899