#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/37/2013764.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_2013764
loop_
_publ_author_name
'Burrow, Robert A.'
'Facco, Janaina T.'
'Lang, Ernesto S.'
'Farrar, David H.'
'Lough, Alan J.'
_publ_section_title
;
trans-Dichloro(dimethyl sulfide-\kS)(pyridine-\kN)platinum(II)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              m7
_journal_page_last               m9
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Pt Cl2 (C5 H5 N) (C2 H6 S)]'
_chemical_formula_moiety         'C7 H11 Cl2 N Pt S'
_chemical_formula_sum            'C7 H11 Cl2 N Pt S'
_chemical_formula_weight         407.22
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.32(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5159(17)
_cell_length_b                   5.9128(12)
_cell_length_c                   21.586(4)
_cell_measurement_temperature    100(2)
_cell_volume                     1080.3(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    2.504
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_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               2013764
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Pt 0.30654(3) 0.93969(5) 0.137114(13) 0.02717(12) Uani d . 1 . . Pt
Cl1 0.0402(2) 0.9030(4) 0.14632(9) 0.0354(5) Uani d . 1 . . Cl
Cl2 0.5687(2) 0.9856(4) 0.12215(9) 0.0323(5) Uani d . 1 . . Cl
S 0.3490(2) 1.1506(4) 0.22550(9) 0.0310(5) Uani d . 1 . . S
N 0.2765(7) 0.7342(11) 0.0607(3) 0.0290(15) Uani d . 1 . . N
C1 0.3484(10) 0.5317(16) 0.0614(4) 0.035(2) Uani d . 1 . . C
H1 0.4193 0.4924 0.0969 0.042 Uiso calc R 1 . . H
C2 0.3243(9) 0.3783(14) 0.0132(4) 0.033(2) Uani d . 1 . . C
H2 0.3770 0.2365 0.0158 0.040 Uiso calc R 1 . . H
C3 0.2223(9) 0.4336(15) -0.0389(4) 0.0350(19) Uani d . 1 . . C
H3 0.2011 0.3298 -0.0724 0.042 Uiso calc R 1 . . H
C4 0.1509(9) 0.6477(16) -0.0409(4) 0.036(2) Uani d . 1 . . C
H4 0.0832 0.6930 -0.0766 0.043 Uiso calc R 1 . . H
C5 0.1793(9) 0.7918(15) 0.0091(4) 0.0336(19) Uani d . 1 . . C
H5 0.1294 0.9357 0.0075 0.040 Uiso calc R 1 . . H
C6 0.2692(10) 0.9923(14) 0.2856(4) 0.033(2) Uani d . 1 . . C
H6A 0.2773 1.0818 0.3241 0.050 Uiso calc R 1 . . H
H6B 0.3287 0.8512 0.2931 0.050 Uiso calc R 1 . . H
H6C 0.1580 0.9573 0.2726 0.050 Uiso calc R 1 . . H
C7 0.2098(11) 1.3837(14) 0.2192(4) 0.039(2) Uani d . 1 . . C
H7A 0.2143 1.4624 0.2593 0.059 Uiso calc R 1 . . H
H7B 0.1028 1.3253 0.2078 0.059 Uiso calc R 1 . . H
H7C 0.2371 1.4893 0.1871 0.059 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 0.02837(17) 0.02433(18) 0.02783(17) 0.00028(15) -0.00126(11) -0.00113(15)
Cl1 0.0290(10) 0.0400(14) 0.0361(10) -0.0019(9) -0.0013(8) -0.0016(9)
Cl2 0.0296(10) 0.0349(12) 0.0316(10) -0.0001(8) -0.0006(8) -0.0040(8)
S 0.0325(11) 0.0275(11) 0.0323(10) 0.0000(9) 0.0009(9) -0.0050(9)
N 0.025(3) 0.027(4) 0.035(4) -0.005(3) -0.001(3) 0.003(3)
C1 0.032(4) 0.042(6) 0.032(4) 0.005(4) 0.005(4) -0.002(4)
C2 0.026(4) 0.032(5) 0.042(5) 0.000(3) 0.004(4) 0.002(4)
C3 0.040(5) 0.036(5) 0.029(4) -0.006(4) 0.004(4) -0.002(4)
C4 0.034(5) 0.038(5) 0.032(4) -0.001(4) -0.007(4) 0.000(4)
C5 0.034(5) 0.025(5) 0.041(5) 0.000(4) -0.003(4) 0.001(4)
C6 0.043(5) 0.028(5) 0.028(4) -0.002(4) -0.001(4) 0.000(3)
C7 0.055(6) 0.032(5) 0.031(4) 0.009(4) 0.007(4) 0.000(4)
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 N . 2.042(6) y
Pt S . 2.275(2) y
Pt Cl1 . 2.309(2) y
Pt Cl2 . 2.307(2) y
S C6 . 1.794(8) y
S C7 . 1.813(8) y
N C1 . 1.344(11) ?
N C5 . 1.355(9) ?
C1 C2 . 1.379(12) ?
C1 H1 . 0.95 ?
C2 C3 . 1.383(10) ?
C2 H2 . 0.95 ?
C3 C4 . 1.402(12) ?
C3 H3 . 0.95 ?
C4 C5 . 1.376(11) ?
C4 H4 . 0.95 ?
C5 H5 . 0.95 ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?