#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012541.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_2012541
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m177
_journal_page_last  m178
_publ_section_title
;
The trigonal-bipyramidal thallium(III) triiodo complex
[TlI~3~{(CH~3~)~2~SO}~2~]
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Ma, Guibin'
  'Fischer, Andreas'
  'Glaser, Julius'
_chemical_formula_moiety  'C4 H12 I3 O2 S2 Tl '
_chemical_formula_sum  'C4 H12 I3 O2 S2 Tl '
_chemical_formula_iupac  '[TlI~3~{(CH~3~)~2~SO}~2~]'
_chemical_formula_weight  741.341
_symmetry_cell_setting  'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  8.8785(3)
_cell_length_b  14.9833(6)
_cell_length_c  12.5835(5)
_cell_angle_alpha  90.00
_cell_angle_beta  102.065(2)
_cell_angle_gamma  90.00
_cell_volume  1637.00(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  3.008
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
  Tl1  .5000  .28189(3)  .2500  .0517(2) Uani d S 1 . . Tl
  I1  .24771(9)  .37076(7)  .14114(8)  .1000(3) Uani d . 1 . . I
  I2  .5000  .10224(6)  .2500  .1013(5) Uani d S 1 . . I
  S1  .3785(3)  .38279(16)  .46274(19)  .0653(5) Uani d . 1 . . S
  O1  .3878(9)  .2908(4)  .4134(5)  .0684(17) Uani d . 1 . . O
  C1  .4407(18)  .3661(11)  .6046(10)  .103(5) Uani d . 1 . . C
  C2  .1803(14)  .3981(8)  .4629(9)  .078(3) Uani d . 1 . . C
  H1A  .548(9)  .3566(14)  .6212(18)  .123 Uiso calc R 1 . . H
  H1B  .390(4)  .316(4)  .626(2)  .123 Uiso calc R 1 . . H
  H1C  .417(3)  .417(4)  .642(3)  .123 Uiso calc R 1 . . H
  H2A  .123(4)  .4085(10)  .388(5)  .094 Uiso calc R 1 . . H
  H2B  .1679(17)  .450(4)  .509(3)  .094 Uiso calc R 1 . . H
  H2C  .140(3)  .344(4)  .493(2)  .094 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
  Tl1  .0610(3)  .0359(2)  .0598(3)  .000  .01587(18)  .000
  I1  .0709(5)  .1111(7)  .1151(6)  .0225(4)  .0127(4)  .0445(5)
  I2  .1841(14)  .0346(4)  .0977(7)  .000  .0579(8)  .000
  S1  .0823(14)  .0478(11)  .0709(12)  -.0016(10)  .0279(11)  -.0038(9)
  O1  .097(5)  .047(3)  .068(4)  .000(3)  .034(3)  .000(3)
  C1  .125(11)  .099(10)  .076(7)  .017(9)  .003(7)  -.017(6)
  C2  .090(7)  .061(6)  .089(7)  .009(5)  .030(5)  .001(5)
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
  Tl1 O1 . 2.469(6) y
  Tl1 I2 . 2.6916(10) y
  Tl1 I1 . 2.7173(7) y
  S1 O1 . 1.521(7) y
  S1 C1 . 1.772(13) y
  S1 C2 . 1.775(12) y
  C1 H1A .  .9408 n
  C2 H2A .  .9921 n