#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202099.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_2202099
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m26
_journal_page_last  m28
_publ_section_title
;
A one-dimensional Cl-bridged Pt^II/IV^ mixed-valence complex,
catena-poly[[[\m-chloro-bis(ethylenediamine)platinum(II,IV)]-\m-chloro]
tetrakis(hydrogensulfate)]
;
loop_
_publ_author_name
  'Matsushita, Nobuyuki'
_chemical_formula_moiety
  'C4 H16 N4 Pt 2+, C4 H16 Cl2 N4 Pt 2+, 4(H O4 S 1-)'
_chemical_formula_sum  'C8 H36 Cl2 N8 O16 Pt2 S4'
_chemical_formula_iupac  '[Pt2 Cl2 (C2 H8 N2)4] (H S O4)4'
_chemical_formula_weight  1089.77
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'I b a m'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z'
  '-x+1/2, y+1/2, -z'
  'x+1/2, -y+1/2, -z'
  'x+1/2, y+1/2, z+1/2'
  '-x+1/2, -y+1/2, z+1/2'
  '-x+1, y+1, -z+1/2'
  'x+1, -y+1, -z+1/2'
  '-x, -y, -z'
  'x, y, -z'
  'x-1/2, -y-1/2, z'
  '-x-1/2, y-1/2, z'
  '-x+1/2, -y+1/2, -z+1/2'
  'x+1/2, y+1/2, -z+1/2'
  'x, -y, z+1/2'
  '-x, y, z+1/2'
_cell_length_a  9.2610(10)
_cell_length_b  14.422(2)
_cell_length_c  10.9290(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1459.7(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  2.48
_diffrn_ambient_temperature  295
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
  Pt 0.0000 0.0000 0.2500 0.02543(10) Uani d S 1 . . Pt
  Cl 0.0000 0.0000 0.0375(2) 0.0377(5) Uani d SP .5 . . Cl
  S 0.38104(19) 0.21958(12) 0.0000 0.0435(3) Uani d S 1 . . S
  O1 0.5028(13) 0.2396(9) 0.0858(10) 0.073(3) Uani d P .5 . . O
  O2 0.3372(9) 0.1267(4) 0.0000 0.100(3) Uani d S 1 . . O
  O3 0.2708(9) 0.2814(6) 0.0389(13) 0.117(7) Uani d P .5 . . O
  O4 0.4300(15) 0.2442(8) -0.1248(9) 0.080(4) Uani d P .5 . . O
  N 0.1654(4) 0.0935(2) 0.2484(4) 0.0416(7) Uani d . 1 . . N
  C 0.3014(5) 0.0456(4) 0.2821(6) 0.0607(15) Uani d . 1 . . C
  H1O 0.5787 0.2419 0.0473 0.109 Uiso calc PR .5 . . H
  H1N 0.1740 0.1186 0.1733 0.062 Uiso calc R 1 . . H
  H2N 0.1472 0.1394 0.3020 0.062 Uiso calc R 1 . . H
  H1C 0.3060 0.0365 0.3700 0.091 Uiso calc R 1 . . H
  H2C 0.3841 0.0822 0.2571 0.091 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
  Pt 0.02861(14) 0.02775(13) 0.01993(12) 0.000 0.000 0.000
  Cl 0.0447(12) 0.0469(12) 0.0215(8) 0.0042(15) 0.000 0.000
  S 0.0386(8) 0.0427(7) 0.0492(9) -0.0082(7) 0.000 0.000
  O1 0.057(5) 0.090(7) 0.071(7) -0.010(7) -0.032(6) -0.019(6)
  O2 0.163(8) 0.052(3) 0.086(4) -0.056(4) 0.000 0.000
  O3 0.041(4) 0.130(6) 0.18(2) 0.005(4) -0.007(6) -0.095(11)
  O4 0.135(14) 0.059(5) 0.048(5) 0.012(7) -0.001(6) 0.005(4)
  N 0.0401(16) 0.0415(15) 0.0431(17) -0.0098(13) 0.005(2) -0.003(2)
  C 0.034(2) 0.078(4) 0.070(4) -0.013(2) -0.006(2) 0.006(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 Cl . 2.323(2) yes
  Pt Cl 9 3.142(2) yes
  Cl Cl 9 0.819(5) no
  Pt N . 2.041(3) yes
  S O1 . 1.494(10) yes
  S O2 . 1.400(5) yes
  S O3 . 1.420(8) yes
  S O4 . 1.480(11) yes
  N C . 1.483(7) yes
  C C 8_445 1.491(12) yes
  O1 H1O . 0.8200 no
  N H1N . 0.9000 no
  N H2N . 0.9000 no
  C H1C . 0.9700 no
  C H2C . 0.9700 no