#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010524.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_2010524
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  64
_journal_page_last  66
_publ_section_title
;
cis- and trans-Dichloro(3,6-dihydro-1,2-oxazine-N)(dimethyl
sulfoxide-S)platinum(II)
;
loop_
_publ_author_name
  ' Dyksterhouse, R. Max '
  ' Howell, Bob A.'
  ' Squattrito, Philip J.'
_chemical_formula_moiety  'C6 H13 Cl2 N O2 Pt S'
_chemical_formula_sum            'C6 H13 Cl2 N O2 Pt S'
_[local]_cod_chemical_formula_sum_orig 'C6 H13 Cl2 N O2 Pt S '
_chemical_formula_iupac  '[Pt Cl2 (C4 H7 NO) (C2 H6 OS)]'
_chemical_formula_weight  429.23
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '  -x,  -y,  -z'
_cell_length_a  8.177(4)
_cell_length_b  8.517(4)
_cell_length_c  10.297(4)
_cell_angle_alpha  105.84(3)
_cell_angle_beta  104.42(3)
_cell_angle_gamma  111.16(3)
_cell_volume  593.2(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  2.403
_diffrn_ambient_temperature  296
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  .24440(5)  .21118(4)  .24855(3)  .03340(9) Uij ? ?
  Cl1  .2700(4)  .0318(3)  .3774(3)  .0608(8) Uij ? ?
  Cl2  .3838(3)  .0909(3)  .1045(3)  .0513(7) Uij ? ?
  S  .1078(3)  .3257(3)  .3807(2)  .0384(6) Uij ? ?
  O1  .4130(7)  .5031(7)  .1580(6)  .049(2) Uij ? ?
  O2  .0728(8)  .4734(8)  .3483(6)  .049(2) Uij ? ?
  N  .2241(9)  .3738(8)  .1355(7)  .037(2) Uij ? ?
  C1  .4050(10)
  .6510(10)
  .1163(10)  .052(3) Uij ? ?
  C2  .2550(10)
  .5800(10)
  -.0310(10)  .048(3) Uij ? ?
  C3  .1220(10)
  .4080(10)
  -.0957(9)  .045(3) Uij ? ?
  C4  .1040(10)
  .2790(10)
  -.0232(8)  .042(2) Uij ? ?
  C5  -.1120(10)
  .1530(10)
  .3580(10)
  .060(3) Uij ? ?
  C6  .2440(10)
  .4120(10)
  .5716(9)  .061(3) Uij ? ?
  H1  .1700  .4447  .1787  .0448 Uij ? ?
  H2  .3788  .7272  .1861  .0627 Uij ? ?
  H3  .5246  .7223  .1153  .0627 Uij ? ?
  H4  .2550  .6598  -.0795  .0576 Uij ? ?
  H5  .0334  .3650  -.1927  .0543 Uij ? ?
  H6  -.0247  .2163  -.0357  .0509 Uij ? ?
  H7  .1424  .1921  -.0674  .0509 Uij ? ?
  H8  -.1603  .2040  .4242  .0716 Uij ? ?
  H9  -.0940  .0561  .3769  .0716 Uij ? ?
  H10  -.2010  .1057  .2603  .0716 Uij ? ?
  H11  .3500  .5275  .6014  .0735 Uij ? ?
  H12  .2880  .3277  .5904  .0735 Uij ? ?
  H13  .1671  .4256  .6249  .0735 Uij ? ?
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  .0378(2)  .0339(2)  .0299(2)  .01560(10)
  .01390(10)
  .01530(10)
  Cl1  .091(2)  .0610(10)
  .0550(10)
  .0450(10)
  .0320(10)
  .0390(10)
  Cl2  .0600(10)
  .0490(10)
  .064(2)  .0320(10)
  .0390(10)
  .0270(10)
  S  .0410(10)
  .0500(10)
  .0270(10)
  .0210(10)
  .0143(10)  .0187(10)
  O1  .035(3)  .047(3)  .050(4)  .007(3)  .007(3)  .025(3)
  O2  .071(4)  .062(4)  .046(4)  .046(3)  .033(3)  .036(3)
  N  .042(4)  .044(4)  .031(4)  .020(3)  .017(3)  .020(3)
  C1  .052(6)  .045(5)  .058(6)  .015(4)  .018(5)  .030(5)
  C2  .052(6)  .056(6)  .051(6)  .025(5)  .028(5)  .036(5)
  C3  .056(6)  .061(6)  .033(5)  .031(5)  .023(4)  .028(4)
  C4  .041(5)  .040(5)  .032(5)  .011(4)  .007(4)  .011(4)
  C5  .052(6)  .065(6)  .062(6)  .020(5)  .029(5)  .029(5)
  C6  .066(6)  .087(7)  .020(4)  .040(6)  .009(4)  .007(4)
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 ? ? 2.310(2) yes
  Pt Cl2 ? ? 2.325(2) yes
  Pt S ? ? 2.207(2) yes
  Pt N ? ? 2.062(6) yes
  S O2 ? ? 1.489(5) yes
  S C5 ? ? 1.776(9) yes
  S C6 ? ? 1.783(8) yes
  O1 N ? ? 1.452(7) yes
  O1 C1 ? ? 1.458(9) yes
  N C4 ? ? 1.480(9) yes
  C1 C2 ? ? 1.490(10)
  yes
  C2 C3 ? ? 1.320(10)
  yes
  C3 C4 ? ? 1.470(10)
  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
_cod_database_code 2010524