#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010525.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_2010525
loop_
_publ_author_name
' Dyksterhouse, R. Max '
' Howell, Bob A.'
' Squattrito, Philip J.'
_publ_section_title
;
cis- and trans-Dichloro(3,6-dihydro-1,2-oxazine-N)(dimethyl
sulfoxide-S)platinum(II)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              64
_journal_page_last               66
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Pt Cl2 (C4 H7 NO)(C2 H6 OS)]'
_chemical_formula_moiety         'C6 H13 Cl2 N O2 Pt S '
_chemical_formula_sum            'C6 H13 Cl2 N O2 Pt S'
_chemical_formula_weight         429.23
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.532(3)
_cell_length_b                   13.868(2)
_cell_length_c                   10.182(4)
_cell_measurement_temperature    296
_cell_volume                     2334.0(10)
_diffrn_ambient_temperature      296
_exptl_crystal_density_diffrn    2.442
_[local]_cod_chemical_formula_sum_orig 'C6 H13 Cl2 N O2 Pt S '
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 26 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2010525
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'1/2+x,1/2-y,  -z'
'  -x,1/2+y,1/2-z'
'1/2-x,  -y,1/2+z'
'  -x,  -y,  -z'
'1/2-x,1/2+y,  +z'
'  +x,1/2-y,1/2+z'
'1/2+x,  +y,1/2-z'
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 .0253(3) .0279(2) .0308(3) .0011(2) .0000(3) -.0041(2)
Cl1 .035(2) .0350(10) .072(3) -.0090(10) -.004(2) -.003(2)
Cl2 .030(2) .038(2) .069(2) -.0050(10) -.003(2) .001(2)
S .038(2) .0330(10) .036(2) .006(2) -.006(2) -.0060(10)
O1 .029(5) .036(4) .053(6) .008(4) .004(5) .006(5)
O2 .054(5) .046(4) .038(5) .013(4) -.016(5) -.007(4)
N .023(6) .034(5) .047(7) .002(5) -.006(6) .000(5)
C1 .025(7) .041(7) .070(10) .008(6) .002(9) .006(8)
C2 .042(10) .046(9) .070(10) .001(8) -.012(10) .000(8)
C3 .060(10) .063(9) .049(9) -.011(9) -.019(8) .004(9)
C4 .060(10) .059(8) .023(8) .001(8) .004(8) -.003(7)
C5 .060(10) .051(8) .070(10) -.001(8) -.037(10) .006(8)
C6 .080(10) .055(7) .052(9) .000(10) .000(10) .017(7)
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_calc_attached_atom
Pt .04257(3) .07117(3) .72831(4) .02800(10) Uani ? ?
Cl1 .1433(2) .1845(2) .7486(4) .0478(10) Uani ? ?
Cl2 -.0533(2) -.0483(2) .7217(4) .0457(9) Uani ? ?
S -.0391(2) .1812(2) .6393(3) .0358(9) Uani ? ?
O1 .1921(5) -.0372(5) .7407(10) .040(2) Uani ? ?
O2 -.0767(5) .2498(5) .7326(9) .046(2) Uani ? ?
N .1173(6) -.0308(6) .8133(10) .035(3) Uani ? ?
C1 .2384(8) -.1211(8) .7790(10) .046(4) Uani ? ?
C2 .2459(9) -.1305(9) .922(2) .053(5) Uani ? ?
C3 .2007(9) -.0810(10) 1.0060(10) .056(5) Uani ? ?
C4 .1360(10) -.0145(9) .9540(10) .047(4) Uani ? ?
C5 -.1180(10) .1284(9) .5420(10) .061(5) Uani ? ?
C6 .0137(9) .2490(10) .518(2) .064(5) Uani ? ?
H1 .0909 -.0914 .8066 .0419 Uani ? ?
H2 .2911 -.1161 .7418 .0551 Uani ? ?
H3 .2124 -.1770 .7452 .0551 Uani ? ?
H4 .2850 -.1740 .9555 .0630 Uani ? ?
H5 .2091 -.0875 1.0976 .0669 Uani ? ?
H6 .1537 .0502 .9643 .0572 Uani ? ?
H7 .0880 -.0243 1.0034 .0572 Uani ? ?
H8 -.0952 .0785 .4895 .0728 Uani ? ?
H9 -.1578 .1025 .5982 .0728 Uani ? ?
H10 -.1406 .1764 .4873 .0728 Uani ? ?
H11 -.0242 .2816 .4636 .0766 Uani ? ?
H12 .0480 .2944 .5593 .0766 Uani ? ?
H13 .0453 .2063 .4655 .0766 Uani ? ?
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
Pt Cl1 ? ? 2.300(3) yes
Pt Cl2 ? ? 2.294(3) yes
Pt S ? ? 2.230(3) yes
Pt N ? ? 2.067(9) yes
S O2 ? ? 1.480(8) yes
S C5 ? ? 1.790(10) yes
S C6 ? ? 1.780(10) yes
O1 N ? ? 1.440(10) yes
O1 C1 ? ? 1.440(10) yes
N C4 ? ? 1.480(10) yes
C1 C2 ? ? 1.47(2) yes
C2 C3 ? ? 1.33(2) yes
C3 C4 ? ? 1.51(2) yes
N H1 ? ? .95 no
C1 H2 ? ? .95 no
C1 H3 ? ? .95 no
C2 H4 ? ? .95 no
C3 H5 ? ? .95 no
C4 H6 ? ? .95 no
C4 H7 ? ? .95 no
C5 H8 ? ? .95 no
C5 H9 ? ? .95 no
C5 H10 ? ? .95 no
C6 H11 ? ? .95 no
C6 H12 ? ? .95 no
C6 H13 ? ? .95 no