#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200366.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_2200366
loop_
_publ_author_name
'Wei Chen'
'Miao Du'
'Ruo-Hua Zhang'
'Xian-He Bu'
_publ_section_title
;
cis-[rac-1,3-Bis(phenylsulfinyl)propane]dichloroplatinum(II)
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m209
_journal_page_last               m210
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Pt Cl2 (C15 H16 O2 S2)]'
_chemical_formula_moiety         'C15 H16 Cl2 O2 Pt S2'
_chemical_formula_sum            'C15 H16 Cl2 O2 Pt S2'
_chemical_formula_weight         558.39
_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                 103.3000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5755(4)
_cell_length_b                   21.6570(12)
_cell_length_c                   11.0354(6)
_cell_measurement_temperature    298(2)
_cell_volume                     1761.94(17)
_exptl_crystal_density_diffrn    2.105
_[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               2200366
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_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
Pt1 .66712(4) .164140(11) .70368(2) .03829(15) Uani d . 1 . . Pt
S1 .4718(2) .24269(8) .65150(15) .0412(4) Uani d . 1 . . S
S2 .5251(3) .11308(8) .83136(15) .0424(4) Uani d . 1 . . S
Cl1 .8204(3) .20609(10) .5647(2) .0655(6) Uani d . 1 . . Cl
Cl2 .8760(3) .08485(9) .7383(2) .0553(5) Uani d . 1 . . Cl
O1 .3489(9) .2361(3) .5300(5) .0668(16) Uani d . 1 . . O
O2 .6379(8) .0847(3) .9427(5) .0617(15) Uani d . 1 . . O
C1 .3355(11) .2567(4) .7623(8) .056(2) Uani d . 1 . . C
H1A .4119 .2730 .8383 .067 Uiso calc R 1 . . H
H1B .2445 .2876 .7290 .067 Uiso calc R 1 . . H
C2 .2419(12) .1986(4) .7926(9) .060(2) Uani d . 1 . . C
H2A .1366 .2102 .8235 .072 Uiso calc R 1 . . H
H2B .1997 .1749 .7168 .072 Uiso calc R 1 . . H
C3 .3627(14) .1589(3) .8870(9) .058(2) Uani d . 1 . . C
H3A .2872 .1313 .9227 .070 Uiso calc R 1 . . H
H3B .4279 .1852 .9535 .070 Uiso calc R 1 . . H
C4 .5894(11) .3153(4) .6609(6) .0456(16) Uani d . 1 . . C
C5 .5202(12) .3572(4) .5690(8) .057(2) Uani d . 1 . . C
H5A .4241 .3471 .5029 .068 Uiso calc R 1 . . H
C6 .5994(17) .4151(4) .5789(12) .077(3) Uani d . 1 . . C
H6A .5550 .4450 .5190 .093 Uiso calc R 1 . . H
C7 .7410(19) .4289(4) .6748(13) .086(4) Uani d . 1 . . C
H7A .7906 .4684 .6811 .103 Uiso calc R 1 . . H
C8 .8134(16) .3844(6) .7644(11) .090(4) Uani d . 1 . . C
H8A .9151 .3934 .8270 .108 Uiso calc R 1 . . H
C9 .7330(18) .3273(4) .7591(9) .071(3) Uani d . 1 . . C
H9A .7746 .2977 .8202 .085 Uiso calc R 1 . . H
C10 .3895(9) .0548(3) .7417(6) .0396(14) Uani d . 1 . . C
C11 .3520(12) .0554(4) .6124(7) .057(2) Uani d . 1 . . C
H11A .3900 .0883 .5704 .068 Uiso calc R 1 . . H
C12 .2581(14) .0071(5) .5474(9) .071(3) Uani d . 1 . . C
H12A .2351 .0067 .4610 .086 Uiso calc R 1 . . H
C13 .1975(12) -.0411(4) .6097(10) .068(2) Uani d . 1 . . C
H13A .1328 -.0736 .5654 .081 Uiso calc R 1 . . H
C14 .2341(14) -.0404(4) .7388(11) .070(3) Uani d . 1 . . C
H14A .1930 -.0725 .7811 .084 Uiso calc R 1 . . H
C15 .3299(10) .0070(4) .8043(8) .055(2) Uani d . 1 . . C
H15A .3549 .0070 .8908 .066 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
Pt1 .0531(2) .0277(2) .0379(2) -.00753(9) .01858(14) -.00044(9)
S1 .0533(10) .0337(9) .0365(8) -.0047(7) .0103(7) -.0031(7)
S2 .0559(10) .0362(9) .0377(8) -.0111(8) .0165(7) .0031(7)
Cl1 .0877(15) .0543(12) .0693(12) .0009(11) .0488(12) .0168(10)
Cl2 .0668(12) .0350(9) .0683(12) .0050(8) .0241(10) .0022(8)
O1 .075(4) .073(4) .045(3) -.010(3) -.001(3) -.011(3)
O2 .065(3) .074(4) .041(3) -.018(3) .001(2) .018(3)
C1 .070(5) .042(4) .064(4) .002(4) .031(4) .001(4)
C2 .050(5) .059(5) .079(6) -.005(4) .028(4) -.009(4)
C3 .085(6) .040(4) .063(5) -.011(4) .045(5) -.004(3)
C4 .068(5) .038(4) .033(3) -.006(4) .016(3) -.002(3)
C5 .066(5) .049(5) .063(5) .024(4) .030(4) .016(4)
C6 .095(8) .042(5) .115(9) .013(5) .065(7) .025(5)
C7 .127(10) .038(5) .112(9) -.012(6) .066(9) -.009(6)
C8 .100(8) .088(9) .086(7) -.045(7) .028(6) -.035(7)
C9 .109(8) .049(5) .051(5) -.026(5) .013(5) -.002(4)
C10 .043(4) .029(3) .049(4) -.003(3) .013(3) .001(3)
C11 .072(5) .045(4) .052(4) -.014(4) .011(4) -.005(4)
C12 .085(6) .064(6) .063(5) -.024(5) .010(5) -.017(4)
C13 .064(5) .049(5) .089(6) -.015(4) .015(5) -.020(5)
C14 .065(5) .043(5) .105(7) -.015(4) .029(5) .010(5)
C15 .060(5) .040(5) .068(5) -.009(3) .020(4) .015(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
Pt1 S1 . 2.2412(18) yes
Pt1 S2 . 2.2501(15) yes
Pt1 Cl1 . 2.3118(17) yes
Pt1 Cl2 . 2.3067(19) yes
S1 O1 . 1.453(6) yes
S1 C1 . 1.798(8) yes
S1 C4 . 1.798(8) yes
S2 O2 . 1.461(6) no
S2 C3 . 1.795(9) yes
S2 C10 . 1.778(7) yes
C1 C2 . 1.519(12) no
C1 H1A . .9700 no
C1 H1B . .9700 no
C2 C3 . 1.491(14) no
C2 H2A . .9700 no
C2 H2B . .9700 no
C3 H3A . .9700 no
C3 H3B . .9700 no
C4 C5 . 1.373(12) no
C4 C9 . 1.373(15) no
C5 C6 . 1.384(14) no
C5 H5A . .9300 no
C6 C7 . 1.355(16) no
C6 H6A . .9300 no
C7 C8 . 1.399(19) no
C7 H7A . .9300 no
C8 C9 . 1.374(15) no
C8 H8A . .9300 no
C9 H9A . .9300 no
C10 C15 . 1.376(10) no
C10 C11 . 1.390(10) no
C11 C12 . 1.371(11) no
C11 H11A . .9300 no
C12 C13 . 1.384(14) no
C12 H12A . .9300 no
C13 C14 . 1.388(14) no
C13 H13A . .9300 no
C14 C15 . 1.364(13) no
C14 H14A . .9300 no
C15 H15A . .9300 no