#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200105.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_2200105
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m114
_journal_page_last  m116
_publ_section_title
;
cis-Diiodo(1,4-dithiane-S,S')platinum(II)
;
loop_
_publ_author_name
  'Johansson, Maria H.'
  'Engelbrecht, Hendrik P.'
_chemical_formula_moiety  '[Pt I2 (C4 H8 S2)]'
_chemical_formula_sum  'C4 H8 I2 Pt S2'
_chemical_formula_iupac  '[Pt I2 (C4 H8 S2)]'
_chemical_formula_weight  569.11
_symmetry_cell_setting  Tetragonal
_symmetry_space_group_name_H-M  'P 43 21 2'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  '-y+1/2, x+1/2, z+3/4'
  'y+1/2, -x+1/2, z+1/4'
  '-x+1/2, y+1/2, -z+3/4'
  'x+1/2, -y+1/2, -z+1/4'
  'y, x, -z'
  '-y, -x, -z+1/2'
_cell_length_a  8.9850(13)
_cell_length_b  8.9850(13)
_cell_length_c  12.265(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  990.2(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  3.818
_diffrn_ambient_temperature  293(2)
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
  Pt1  .41705(2)  .41705(2)  .0000  .02798(9) Uani d S 1 . . Pt
  I1  .16998(4)  .38139(5)  .10777(4)  .04066(13) Uani d . 1 . . I
  S1  .47268(18)  .63627(18)  .08341(14)  .0395(4) Uani d . 1 . . S
  C1  .6621(8)  .5942(9)  .1253(6)  .0539(18) Uani d . 1 . . C
  H1A  .7119  .6857  .1463  .065 Uiso calc R 1 . . H
  H1B  .6598  .5293  .1885  .065 Uiso calc R 1 . . H
  C2  .5186(9)  .7505(8)  -.0334(6)  .0482(17) Uani d . 1 . . C
  H2A  .4282  .7955  -.0614  .058 Uiso calc R 1 . . H
  H2B  .5844  .8301  -.0103  .058 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
  Pt1  .02567(10)  .02567(10)  .03261(16)  -.00257(12)  .00085(9)  -.00085(9)
  I1  .0309(2)  .0475(3)  .0436(2)  -.00299(17)  .00695(17)  .00693(18)
  S1  .0319(7)  .0351(8)  .0515(10)  -.0032(6)  .0032(7)  -.0146(7)
  C1  .042(4)  .063(5)  .057(4)  -.001(4)  -.008(3)  -.012(4)
  C2  .052(4)  .026(3)  .066(5)  -.002(3)  -.004(4)  .003(3)
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
  Pt S1 . 2.2751(16) yes
  Pt S1 7 2.2751(16) ?
  Pt I1 7 2.6035(5) ?
  Pt I1 . 2.6035(5) yes
  S1 C2 . 1.810(7) yes
  S1 C1 . 1.818(7) yes
  C1 C2 7 1.538(10) yes
  C2 C1 7 1.538(10) ?