#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012211.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_2012211
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1036
_journal_page_last  1038
_publ_section_title
;
trans-Bis(2-amino-6-nitro-1,3-benzothiazole-N)dichloroplatinum(II)
tetrakis(N,N'-dimethylformamide) solvate and
tetrakis(2-amino-5-methyl-1,3,4-thiadiazole-N^4^)platinum(II)
hexachloroplatinate(IV) bis(N,N'-dimethylformamide) solvate
;
loop_
_publ_author_name
  'Daniel E. Lynch'
  'Helen L. Duckhouse'
_chemical_formula_moiety  'C12 H20 N12 Pt S4 2+, 2C3 H7 N O, Cl6 Pt 2-'
_chemical_formula_sum  'C18 H34 Cl6 N14 O2 Pt2 S4'
_chemical_formula_iupac  '[Pt (C3 H5 N3 S)4] [Pt Cl6], 2C3 H7 N O'
_chemical_formula_weight  604.86
_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  9.0397(4)
_cell_length_b  9.3009(4)
_cell_length_c  11.5241(5)
_cell_angle_alpha  109.027(2)
_cell_angle_beta  91.850(3)
_cell_angle_gamma  91.785(3)
_cell_volume  914.61(7)
_cell_formula_units_Z  1
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  2.196
_diffrn_ambient_temperature  150(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  .5000  .0000  .0000  .02032(19) Uani d S 1 . . Pt
  S1A  .0590(3)  .2190(3)  .0761(3)  .0374(7) Uani d . 1 . . S
  C2A  .2283(10)  .1555(11)  .1090(9)  .028(2) Uani d . 1 . . C
  N21A  .2830(10)  .1813(11)  .2214(8)  .041(2) Uani d . 1 . . N
  H21A  .3717  .1508  .2333  .051 Uiso calc R 1 . . H
  H22A  .2310  .2290  .2846  .051 Uiso calc R 1 . . H
  N3A  .2967(8)  .0859(9)  .0095(7)  .0227(17) Uani d . 1 . . N
  N4A  .2198(9)  .0767(10)  -.1009(8)  .0320(19) Uani d . 1 . . N
  C5A  .0949(12)  .1401(12)  -.0784(10)  .035(2) Uani d . 1 . . C
  C51A  -.0132(13)  .1465(15)  -.1786(11)  .045(3) Uani d . 1 . . C
  H51A  .0247  .0908  -.2589  .056 Uiso calc R 1 . . H
  H52A  -.0257  .2529  -.1729  .056 Uiso calc R 1 . . H
  H53A  -.1090  .1001  -.1694  .056 Uiso calc R 1 . . H
  S1B  .2650(3)  -.4579(3)  -.0546(3)  .0405(7) Uani d . 1 . . S
  C2B  .3313(12)  -.3017(12)  -.0935(10)  .035(2) Uani d . 1 . . C
  N21B  .3028(12)  -.2907(12)  -.2049(9)  .049(3) Uani d . 1 . . N
  H21B  .3366  -.2107  -.2222  .062 Uiso calc R 1 . . H
  H22B  .2502  -.3634  -.2607  .062 Uiso calc R 1 . . H
  N3B  .4072(8)  -.2033(8)  -.0023(7)  .0207(16) Uani d . 1 . . N
  N4B  .4274(10)  -.2472(11)  .0985(8)  .036(2) Uani d . 1 . . N
  C5B  .3593(12)  -.3759(13)  .0866(11)  .039(3) Uani d . 1 . . C
  C51B  .3581(14)  -.4500(15)  .1837(11)  .048(3) Uani d . 1 . . C
  H51B  .4420  -.4088  .2425  .060 Uiso calc R 1 . . H
  H52B  .3662  -.5601  .1457  .060 Uiso calc R 1 . . H
  H53B  .2653  -.4296  .2267  .060 Uiso calc R 1 . . H
  Pt2  .0000  -.5000  .5000  .0304(2) Uani d S 1 . . Pt
  Cl1  .0261(3)  -.2431(3)  .6136(2)  .0385(6) Uani d . 1 . . Cl
  Cl2  -.0225(3)  -.4432(3)  .3190(2)  .0400(6) Uani d . 1 . . Cl
  Cl3  .2550(3)  -.5131(3)  .4835(3)  .0426(7) Uani d . 1 . . Cl
  O1  .5456(10)  .1095(12)  .3245(8)  .057(2) Uani d . 1 . . O
  C2  .6069(19)  .037(4)  .361(2)  .156(14) Uani d . 1 . . C
  H2  .6081  -.0542  .2933  .195 Uiso calc R 1 . . H
  N3  .6777(11)  .0067(13)  .4430(9)  .046(3) Uani d . 1 . . N
  C4  .726(3)  .114(3)  .5545(17)  .153(12) Uani d . 1 . . C
  H41  .7497  .2113  .5422  .191 Uiso calc R 1 . . H
  H42  .8146  .0787  .5865  .191 Uiso calc R 1 . . H
  H43  .6475  .1273  .6135  .191 Uiso calc R 1 . . H
  C5  .712(4)  -.149(3)  .408(3)  .201(18) Uani d . 1 . . C
  H51  .6744  -.1932  .4684  .252 Uiso calc R 1 . . H
  H52  .8202  -.1571  .4058  .252 Uiso calc R 1 . . H
  H53  .6668  -.2035  .3269  .252 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  .0172(3)  .0247(3)  .0183(3)  .00356(19)  .0021(2)  .0056(2)
  S1A  .0272(14)  .0485(17)  .0351(15)  .0148(12)  .0050(12)  .0104(13)
  C2A  .019(5)  .040(6)  .028(5)  .010(4)  .008(4)  .012(4)
  N21A  .032(5)  .061(6)  .027(5)  .021(5)  .009(4)  .010(4)
  N3A  .021(4)  .029(4)  .018(4)  .002(3)  .002(3)  .008(3)
  N4A  .028(5)  .036(5)  .028(4)  .002(4)  .001(4)  .005(4)
  C5A  .028(6)  .041(6)  .038(6)  .004(5)  -.005(5)  .016(5)
  C51A  .036(6)  .062(8)  .039(7)  .011(6)  -.006(5)  .019(6)
  S1B  .0391(16)  .0362(15)  .0462(17)  -.0052(12)  -.0027(13)  .0144(13)
  C2B  .031(6)  .032(6)  .041(6)  .004(5)  .007(5)  .011(5)
  N21B  .067(7)  .051(6)  .030(5)  -.002(5)  -.010(5)  .014(5)
  N3B  .018(4)  .019(4)  .021(4)  -.002(3)  -.002(3)  .002(3)
  N4B  .029(5)  .043(5)  .039(5)  -.001(4)  -.002(4)  .016(4)
  C5B  .028(6)  .045(7)  .047(7)  .010(5)  .007(5)  .018(5)
  C51B  .051(8)  .056(8)  .044(7)  .004(6)  .008(6)  .026(6)
  Pt2  .0301(3)  .0348(4)  .0236(3)  .0018(2)  .0036(2)  .0057(2)
  Cl1  .0427(15)  .0356(14)  .0316(14)  .0027(11)  .0036(12)  .0030(11)
  Cl2  .0462(16)  .0462(16)  .0262(13)  -.0011(12)  .0021(11)  .0100(12)
  Cl3  .0374(15)  .0457(16)  .0395(15)  .0026(12)  .0059(12)  .0063(13)
  O1  .042(5)  .092(7)  .048(5)  .010(5)  -.004(4)  .040(5)
  C2  .045(10)  .34(4)  .20(2)  .048(16)  .041(13)  .24(3)
  N3  .040(6)  .073(7)  .034(5)  .013(5)  .001(4)  .027(5)
  C4  .17(2)  .19(3)  .060(12)  -.10(2)  .031(13)  -.011(14)
  C5  .25(4)  .088(17)  .30(4)  .07(2)  .21(3)  .08(2)
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
  Pt2 Cl1 . 2.320(3) yes
  Pt2 Cl2 . 2.317(3) yes
  Pt2 Cl3 . 2.323(3) yes
  Pt1 N3A . 2.019(7) yes
  Pt1 N3B . 2.037(7) yes
  S1A C2A . 1.732(9) ?
  S1A C5A . 1.736(11) ?
  C2A N3A . 1.305(11) ?
  C2A N21A . 1.315(13) ?
  N21A H21A .  .88 ?
  N21A H22A .  .88 ?
  N3A N4A . 1.406(11) ?
  N4A C5A . 1.284(13) ?
  C5A C51A . 1.507(15) ?
  C51A H51A .  .98 ?
  C51A H52A .  .98 ?
  C51A H53A .  .98 ?
  S1B C5B . 1.737(13) ?
  S1B C2B . 1.748(11) ?
  C2B N3B . 1.304(13) ?
  C2B N21B . 1.338(14) ?
  N21B H21B .  .88 ?
  N21B H22B .  .88 ?
  N3B N4B . 1.360(11) ?
  N4B C5B . 1.293(15) ?
  C5B C51B . 1.493(15) ?
  C51B H51B .  .98 ?
  C51B H52B .  .98 ?
  C51B H53B .  .98 ?
  O1 C2 . 1.060(18) ?
  C2 N3 . 1.238(19) ?
  C2 H2 .  .95 ?
  N3 C4 . 1.39(2) ?
  N3 C5 . 1.42(2) ?
  C4 H41 .  .98 ?
  C4 H42 .  .98 ?
  C4 H43 .  .98 ?
  C5 H51 .  .98 ?
  C5 H52 .  .98 ?
  C5 H53 .  .98 ?