#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/13/2011314.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_2011314
loop_
_publ_author_name
'Decken, Andreas'
'Gisia L. Pisegna'
'Christopher M. Vogels'
'Stephen A. Westcott'
_publ_section_title
;
trans-Dichlorobis(benzylamine)palladium(II) dimethylsulfoxide disolvate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1071
_journal_page_last               1072
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[PdCl2 (C7 H9 N)2 ] , 2C2 H6 OS '
_chemical_formula_moiety         'C14 H18 Cl2 N2 Pd , 2C2 H6 OS'
_chemical_formula_sum            'C18 H30 Cl2 N2 O2 Pd S2'
_chemical_formula_weight         547.86
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.242(2)
_cell_length_b                   16.187(5)
_cell_length_c                   10.596(3)
_cell_measurement_temperature    173.0(10)
_cell_volume                     1169.4(6)
_diffrn_ambient_temperature      173.0(10)
_exptl_crystal_density_diffrn    1.556
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011314
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Pd .01657(11) .01723(11) .01963(11) .00221(7) .00519(7) .00030(7)
Cl .0254(2) .0296(2) .0239(2) .0025(2) .0051(2) -.0044(2)
N .0185(7) .0198(7) .0231(7) .0025(6) .0072(6) .0003(6)
C2 .0206(9) .0201(8) .0308(9) .0010(7) .0095(7) .0028(7)
C3 .0192(8) .0181(8) .0244(8) .0006(7) .0056(7) -.0017(7)
C4 .0209(9) .0223(8) .0275(9) .0002(7) .0066(7) .0033(7)
C5 .0220(9) .0280(10) .0368(11) .0004(8) .0123(8) -.0020(8)
C6 .0237(9) .0263(9) .0355(11) .0059(8) .0045(8) -.0024(8)
C7 .0322(10) .0199(8) .0257(9) .0047(8) .0028(8) .0010(7)
C8 .0271(9) .0201(8) .0243(9) .0000(7) .0078(7) -.0002(7)
S .0404(3) .0217(2) .0235(2) -.0029(2) -.0013(2) .0002(2)
O .0256(7) .0302(7) .0261(7) -.0009(6) .0026(6) .0074(6)
C9 .058(2) .0408(13) .0317(11) .0018(12) .0195(11) .0056(10)
C10 .0324(12) .0331(11) .0434(13) .0027(9) .0027(10) .0103(10)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Pd .0000 .0000 .5000 .01804(8) Uani d S 1 . Pd
Cl .14461(7) .05561(3) .71091(5) .02712(12) Uani d . 1 . Cl
N -.2573(2) .05810(9) .4856(2) .0204(3) Uani d . 1 . N
H1A -.2860 .04779 .5603 .033(3) Uiso d R 1 . H
H1B -.3543 .03678 .4157 .033(3) Uiso d R 1 . H
C2 -.2506(3) .14866(12) .4676(2) .0236(4) Uani d . 1 . C
H2A -.2090 .15930 .3922 .033(3) Uiso d R 1 . H
H2B -.1533 .17154 .5454 .033(3) Uiso d R 1 . H
C3 -.4421(3) .19311(11) .4458(2) .0210(3) Uani d . 1 . C
C4 -.5670(3) .17323(12) .5166(2) .0239(4) Uani d . 1 . C
H4A -.5337 .12874 .5802 .032(3) Uiso d R 1 . H
C5 -.7397(3) .21723(13) .4957(2) .0283(4) Uani d . 1 . C
H5A -.8246 .20288 .5451 .032(3) Uiso d R 1 . H
C6 -.7902(3) .28194(13) .4040(2) .0299(4) Uani d . 1 . C
H6A -.9102 .31183 .3891 .032(3) Uiso d R 1 . H
C7 -.6658(3) .30282(12) .3344(2) .0277(4) Uani d . 1 . C
H7A -.6990 .34773 .2716 .032(3) Uiso d R 1 . H
C8 -.4932(3) .25890(12) .3552(2) .0241(4) Uani d . 1 . C
H8A -.4077 .27401 .3067 .032(3) Uiso d R 1 . H
S -.25387(9) -.02443(3) .85229(5) .03160(13) Uani d . 1 . S
O -.3700(2) .00169(9) .71130(15) .0289(3) Uani d . 1 . O
C9 -.4180(4) -.0858(2) .9076(2) .0425(6) Uani d . 1 . C
H9A -.5335 -.0543 .9001 .062(4) Uiso calc R 1 . H
H9B -.3543 -.1016 .9994 .062(4) Uiso calc R 1 . H
H9C -.4541 -.1345 .8529 .062(4) Uiso calc R 1 . H
C10 -.0956(4) -.10537(15) .8374(3) .0388(5) Uani d . 1 . C
H10A .0000 -.0835 .8020 .062(4) Uiso calc R 1 . H
H10B -.1714 -.1472 .7782 .062(4) Uiso calc R 1 . H
H10C -.0301 -.1290 .9241 .062(4) Uiso calc R 1 . H
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
Pd N . 2.046(2) yes
Pd N 3_556 2.046(2) yes
Pd Cl . 2.3072(7) yes
Pd Cl 3_556 2.3072(7) yes
N C2 . 1.481(2) yes
C2 C3 . 1.510(3) yes
C3 C4 . 1.393(3) no
C3 C8 . 1.397(3) no
C4 C5 . 1.390(3) no
C5 C6 . 1.392(3) no
C6 C7 . 1.384(3) no
C7 C8 . 1.390(3) no
S O . 1.507(2) no
S C10 . 1.782(3) no
S C9 . 1.793(3) no