#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012386.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_2012386
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1393
_journal_page_last  1394
_publ_section_title
;
anti-Bis(\m-2-ammonioethanethiolato-S:S)bis[dichloropalladium(II)] dihydrate
;
loop_
_publ_author_name
  'Miyashita, Yoshitaro'
  'Arai, Satoshi'
  'Yamada, Yasunori'
  'Fujisawa, Kiyoshi'
  'Okamoto, Ken-ichi'
_chemical_formula_moiety  'C4 H14 Cl4 N2 Pd2 S2, 2H2 O'
_chemical_formula_sum  'C4 H18 Cl4 N2 O2 Pd2 S2'
_chemical_formula_iupac  '[Pd2 Cl4 (C2 H7 N S)2], 2H2 O'
_chemical_formula_weight  544.93
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,1/2+y,1/2-z
  -x,-y,-z
  x,1/2-y,1/2+z
_cell_length_a  7.4490(10)
_cell_length_b  8.941(3)
_cell_length_c  11.984(2)
_cell_angle_alpha  90
_cell_angle_beta  91.680(10)
_cell_angle_gamma  90
_cell_volume  797.8(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  296.2
_exptl_crystal_density_diffrn  2.268
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
  Pd1  .68536(9)  .44120(8)  .43119(6)  .0283(2) Uani d . 1.00 . . Pd
  Cl1  .7901(3)  .4937(3)  .2517(2)  .0462(7) Uani d . 1.00 . . Cl
  Cl2  .9194(4)  .2732(3)  .4737(2)  .0547(9) Uani d . 1.00 . . Cl
  S1  .4609(3)  .6140(3)  .4108(2)  .0294(6) Uani d . 1.00 . . S
  O1  .3120(10)
  .4740(10)
  .0091(7)  .104(4) Uani d . 1.00 . . O
  N1  .1654(10)  .3422(10)  .1990(7)  .046(2) Uani d . 1.00 . . N
  C1  .3200(10)
  .5540(10)
  .2942(7)  .040(3) Uani d . 1.00 . . C
  C2  .2890(10)
  .3880(10)
  .2924(8)  .040(3) Uani d . 1.00 . . C
  H1  .0526  .3901  .2065  .0548 Uiso calc . 1.00 . . H
  H2  .2154  .3704  .1300  .0548 Uiso calc . 1.00 . . H
  H3  .1495  .2369  .2006  .0548 Uiso calc . 1.00 . . H
  H4  .2068  .6026  .2985  .0474 Uiso calc . 1.00 . . H
  H5  .3753  .5817  .2270  .0474 Uiso calc . 1.00 . . H
  H6  .2378  .3590  .3609  .0475 Uiso calc . 1.00 . . H
  H7  .4007  .3390  .2845  .0475 Uiso calc . 1.00 . . 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
  Pd1  .0250(3)  .0335(4)  .0264(3)  .0023(4)  .0033(2)  -.0018(4)
  Cl1  .0440(10)
  .066(2)  .0290(10)
  .0090(10)
  .0100(10)
  .0040(10)
  Cl2  .044(2)  .063(2)  .058(2)  .0240(10)
  .0080(10)
  .0130(10)
  S1  .0320(10)
  .0290(10)
  .0280(10)
  -.0010(10)
  .0026(10)  -.0015(10)
  O1  .134(9)  .118(9)  .058(5)  -.032(8)  -.029(6)  .018(5)
  N1  .026(4)  .052(6)  .058(5)  -.001(4)  -.015(4)  -.025(5)
  C1  .043(5)  .038(5)  .037(5)  .010(6)  -.005(4)  -.003(5)
  C2  .032(5)  .048(6)  .039(5)  -.002(5)  .007(4)  -.008(5)
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
  Pd1 Cl1 . . 2.357(2) yes
  Pd1 Cl2 . . 2.346(3) yes
  Pd1 S1 . . 2.285(3) yes
  Pd1 S1 . 3_666 2.267(2) yes
  S1 C1 . . 1.806(9) no
  N1 C2 . . 1.480(10)
  no
  C1 C2 . . 1.500(10)
  no