#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012536.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_2012536
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m122
_journal_page_last  m123
_publ_section_title
;
Dichlorobis(trimethylenethiourea-S)antimony(III) chloride
;
loop_
_publ_author_name
  'Razak, Ibrahim Abdul'
  'Usman, Anwar'
  'Fun, Hoong-Kun'
  'Yamin, Bohari M.'
  'Keat, Goh Wooi'
_chemical_formula_moiety  'C8 H16 Cl2 N4 S2 Sb 1+, Cl 1-'
_chemical_formula_sum  'C8 H16 Cl3 N4 S2 Sb'
_chemical_formula_iupac  '[Sb Cl2 (C4 H8 N2 S)2] Cl'
_chemical_formula_weight  460.47
_chemical_melting_point  480K
_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  7.5103(4)
_cell_length_b  10.3304(5)
_cell_length_c  12.1206(6)
_cell_angle_alpha  71.3580(10)
_cell_angle_beta  84.2520(10)
_cell_angle_gamma  73.6120(10)
_cell_volume  854.78(7)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.789
_diffrn_ambient_temperature  293(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
  Sb1  .47852(4)  .44234(3)  .19963(3)  .0272(3) Uani d . 1 . . Sb
  Cl1  .4838(2)  .18669(15)  .29632(14)  .0460(4) Uani d . 1 . . Cl
  Cl2  .3689(2)  .72354(15)  .10677(14)  .0461(4) Uani d . 1 . . Cl
  Cl3  .7829(2)  .4118(2)  .35724(15)  .0479(4) Uani d . 1 . . Cl
  S1  .26511(19)  .51998(14)  .34993(11)  .0341(4) Uani d . 1 . . S
  S2  .2109(2)  .48201(15)  .06763(13)  .0375(4) Uani d . 1 . . S
  N1  .1543(7)  .3125(6)  .5067(4)  .0413(12) Uani d . 1 . . N
  H1A  .0530  .3510  .4680  .050 Uiso calc R 1 . . H
  N2  .4532(6)  .3148(5)  .5265(4)  .0358(11) Uani d . 1 . . N
  H2A  .5421  .3542  .5007  .043 Uiso calc R 1 . . H
  N3  .2613(8)  .2301(6)  .0380(4)  .0448(13) Uani d . 1 . . N
  H3A  .3356  .2599  -.0168  .054 Uiso calc R 1 . . H
  N4  .0529(7)  .2768(6)  .1814(5)  .0429(12) Uani d . 1 . . N
  H4A  -.0075  .3366  .2165  .051 Uiso calc R 1 . . H
  C1  .2965(7)  .3667(6)  .4709(4)  .0299(11) Uani d . 1 . . C
  C2  .4834(10)  .1917(7)  .6314(6)  .0508(16) Uani d . 1 . . C
  H2B  .5696  .1990  .6822  .061 Uiso calc R 1 . . H
  H2C  .5362  .1056  .6102  .061 Uiso calc R 1 . . H
  C3  .3020(12)  .1866(8)  .6930(6)  .058(2) Uani d . 1 . . C
  H3B  .2569  .2670  .7226  .070 Uiso calc R 1 . . H
  H3C  .3184  .1007  .7586  .070 Uiso calc R 1 . . H
  C4  .1618(10)  .1896(8)  .6098(6)  .0548(18) Uani d . 1 . . C
  H4B  .1985  .1033  .5877  .066 Uiso calc R 1 . . H
  H4C  .0405  .1962  .6471  .066 Uiso calc R 1 . . H
  C5  .1724(7)  .3149(6)  .1001(4)  .0311(11) Uani d . 1 . . C
  C6  .0166(12)  .1354(9)  .2161(8)  .067(2) Uani d . 1 . . C
  H6A  .0922  .0730  .2826  .081 Uiso calc R 1 . . H
  H6B  -.1127  .1439  .2389  .081 Uiso calc R 1 . . H
  C7  .0592(13)  .0744(9)  .1201(9)  .077(3) Uani d . 1 . . C
  H7A  -.0404  .1201  .0640  .093 Uiso calc R 1 . . H
  H7B  .0633  -.0254  .1500  .093 Uiso calc R 1 . . H
  C8  .2382(13)  .0891(8)  .0592(8)  .068(3) Uani d . 1 . . C
  H8A  .3400  .0196  .1061  .082 Uiso calc R 1 . . H
  H8B  .2422  .0701  -.0145  .082 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
  Sb1  .0260(3)  .0231(3)  .0318(3)  -.00468(19)  .00005(18)  -.0094(2)
  Cl1  .0568(10)  .0221(7)  .0557(9)  -.0049(6)  -.0151(7)  -.0078(6)
  Cl2  .0515(10)  .0259(7)  .0568(9)  -.0125(7)  .0074(7)  -.0075(6)
  Cl3  .0249(8)  .0723(11)  .0598(10)  -.0116(7)  .0029(6)  -.0403(9)
  S1  .0322(8)  .0289(7)  .0337(7)  .0006(6)  .0011(6)  -.0075(6)
  S2  .0456(9)  .0260(7)  .0404(8)  -.0052(6)  -.0173(6)  -.0082(6)
  N1  .029(3)  .042(3)  .048(3)  -.011(2)  -.002(2)  -.006(2)
  N2  .030(3)  .036(3)  .038(2)  -.008(2)  -.0100(19)  -.005(2)
  N3  .054(3)  .046(3)  .046(3)  -.021(3)  .014(2)  -.026(2)
  N4  .045(3)  .035(3)  .053(3)  -.013(2)  .005(2)  -.019(2)
  C1  .026(3)  .032(3)  .033(3)  -.009(2)  .001(2)  -.013(2)
  C2  .066(4)  .037(3)  .050(3)  -.017(3)  -.021(3)  -.007(3)
  C3  .084(6)  .039(4)  .040(3)  -.014(4)  -.001(4)  .001(3)
  C4  .054(4)  .046(4)  .058(4)  -.021(3)  .014(3)  -.005(3)
  C5  .031(3)  .036(3)  .032(3)  -.006(2)  -.006(2)  -.019(2)
  C6  .062(5)  .052(4)  .096(6)  -.030(4)  .021(4)  -.027(4)
  C7  .082(6)  .050(5)  .113(7)  -.036(5)  .017(5)  -.032(5)
  C8  .097(7)  .043(4)  .082(5)  -.034(4)  .038(5)  -.041(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
  Sb1 S1 . 2.4810(10)
  yes
  Sb1 S2 . 2.555(2) yes
  Sb1 Cl1 . 2.5140(10)
  yes
  Sb1 Cl2 . 2.670(2) yes
  S1 C1 . 1.757(5) yes
  S2 C5 . 1.745(6) yes
  N1 C1 . 1.316(7) yes
  N1 C4 . 1.462(8) yes
  N1 H1A .  .8600 ?
  N2 C1 . 1.303(7) yes
  N2 C2 . 1.465(8) yes
  N2 H2A .  .8600 ?
  N3 C5 . 1.330(7) yes
  N3 C8 . 1.453(9) yes
  N3 H3A .  .8600 ?
  N4 C5 . 1.306(7) yes
  N4 C6 . 1.481(9) yes
  N4 H4A .  .8600 ?
  C2 C3 . 1.492(11) yes
  C2 H2B .  .9700 ?
  C2 H2C .  .9700 ?
  C3 C4 . 1.517(11) yes
  C3 H3B .  .9700 ?
  C3 H3C .  .9700 ?
  C4 H4B .  .9700 ?
  C4 H4C .  .9700 ?
  C6 C7 . 1.461(13) yes
  C6 H6A .  .9700 ?
  C6 H6B .  .9700 ?
  C7 C8 . 1.490(12) yes
  C7 H7A .  .9700 ?
  C7 H7B .  .9700 ?
  C8 H8A .  .9700 ?
  C8 H8B .  .9700 ?