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#$Date: 2008-01-26 17:25:03 +0000 (Sat, 26 Jan 2008) $
#$Revision: 20 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004739.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_2004739
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume    	C52
_journal_page_first    	879
_journal_page_last    	882
_publ_section_title
;
Palladium Complexes of 1,4,7-Trithiacyclodecane
;
_chemical_formula_moiety    	'[Pd Cl2 (C7 H14 S3 )]'
_chemical_formula_sum    	'C7 H14 Cl2 Pd1 S3'
_chemical_formula_weight    	371.7
_symmetry_cell_setting    	orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'1/2-x,-y,1/2+z'
'-x,1/2+y,1/2-z'
'1/2+x,1/2-y,-z'
_symmetry_space_group_name_H-M    	'P 21 21 21'
_cell_length_a    	7.565(1)
_cell_length_b    	12.046(1)
_cell_length_c    	13.701(1)
_cell_angle_alpha    	90
_cell_angle_beta    	90
_cell_angle_gamma    	90
_cell_volume    	1248.4(2)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.977
_exptl_crystal_density_meas    	1.958
_cell_measurement_temperature    	298
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Pd .05887(6) .16384(4) .24350(4) 2.37(2)
Cl(1) .2134(3) .1525(2) .3908(1) 4.18(9)
Cl(2) .2972(2) .2512(2) .1675(1) 3.85(9)
S(1) -.1594(3) .0708(2) .3216(1) 3.13(8)
S(2) -.1767(3) .3639(2) .2924(1) 3.35(8)
S(3) -.0655(2) .1793(2) .0938(1) 2.87(7)
C(1) -.2563(9) .1717(7) .4028(5) 3.5(3)
C(2) -.3302(9) .2763(6) .3573(5) 3.4(3)
C(3) -.2627(9) .3620(6) .1698(5) 2.8(3)
C(4) -.1337(9) .3228(6) .0906(5) 2.8(3)
C(5) -.2728(10) .1060(7) .0772(6) 3.8(4)
C(6) -.2951(10) .0059(7) .1409(6) 3.9(4)
C(7) -.3455(9) .0331(6) .2448(7) 3.9(4)
H1A -.174 .192 .452 3.8
H1B -.357 .135 .438 3.8
H2A -.422 .255 .312 3.8
H2B -.386 .321 .407 3.8
H3A -.308 .435 .152 3.1
H3B -.365 .312 .166 3.1
H4A -.182 .340 .028 3.4
H4B -.029 .370 .099 3.4
H5A -.288 .085 .010 4.6
H5B -.372 .156 .092 4.6
H6A -.377 -.045 .112 4.1
H6B -.181 -.031 .143 4.1
H7A -.433 .093 .244 4.3
H7B -.409 -.031 .273 4.3