#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2009064.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_2009064
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_publ_section_title
;
5-Methyl-3-nonanoyl-1,3,4-thiadiazole-2(3H)-thione
and 3-decanoyl-5-methyl-1,3,4-thiadiazole-2(3H)-thione
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/a'
loop_
_publ_author_name
  'Low, John Nicolson'
  'Cook, Andrew'
  'Imrie, Corrie T.'
  'Wardell, James L.'
_chemical_formula_sum  'C12 H20 N2 O S2'
_chemical_formula_weight  272.42
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z'
_cell_length_a  8.1911(3)
_cell_length_b  9.0791(3)
_cell_length_c  19.2164(8)
_cell_angle_alpha  90.00
_cell_angle_beta  97.7742(19)
_cell_angle_gamma  90.00
_cell_volume  1415.95(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  150.00(10)
_exptl_crystal_density_diffrn  1.278
_diffrn_ambient_temperature  150.00(10)
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
  S1  .69792(5)  .52445(5)  .05704(2)  .03837(14) Uani d . 1 . . S
  C2  .62207(18)  .67390(16)  .09873(8)  .0292(3) Uani d . 1 . . C
  S2  .64323(5)  .84412(5)  .07236(2)  .03960(14) Uani d . 1 . . S
  N3  .54827(14)  .61885(13)  .15403(6)  .0275(3) Uani d . 1 . . N
  N4  .54431(15)  .46627(12)  .16128(7)  .0307(3) Uani d . 1 . . N
  C5  .61823(17)  .40388(17)  .11405(8)  .0325(3) Uani d . 1 . . C
  C51  .6329(2)  .23965(17)  .10888(10)  .0440(4) Uani d . 1 . . C
  C6  .47361(17)  .70394(16)  .20408(7)  .0283(3) Uani d . 1 . . C
  O6  .47292(15)  .83600(11)  .20148(6)  .0368(3) Uani d . 1 . . O
  C7  .40179(18)  .61454(15)  .25871(7)  .0284(3) Uani d . 1 . . C
  C8  .35733(18)  .71045(16)  .31825(7)  .0274(3) Uani d . 1 . . C
  C9  .31077(18)  .61876(15)  .37904(7)  .0293(3) Uani d . 1 . . C
  C10  .27691(18)  .71030(16)  .44186(7)  .0277(3) Uani d . 1 . . C
  C11  .24143(18)  .61707(15)  .50415(7)  .0284(3) Uani d . 1 . . C
  C12  .20905(18)  .70534(16)  .56810(7)  .0287(3) Uani d . 1 . . C
  C13  .17604(19)  .60892(17)  .62960(8)  .0328(3) Uani d . 1 . . C
  C14  .1448(2)  .69425(19)  .69486(8)  .0417(4) Uani d . 1 . . C
  H51A  .5800  .1940  .1450  .066 Uiso calc R 1 . . H
  H51B  .7472  .2125  .1147  .066 Uiso calc R 1 . . H
  H51C  .5809  .2074  .0637  .066 Uiso calc R 1 . . H
  H7A  .4810  .5406  .2777  .034 Uiso calc R 1 . . H
  H7B  .3038  .5640  .2368  .034 Uiso calc R 1 . . H
  H8A  .2656  .7737  .3006  .033 Uiso calc R 1 . . H
  H8B  .4504  .7729  .3352  .033 Uiso calc R 1 . . H
  H9A  .2133  .5613  .3625  .035 Uiso calc R 1 . . H
  H9B  .3995  .5504  .3941  .035 Uiso calc R 1 . . H
  H10A  .1833  .7740  .4276  .033 Uiso calc R 1 . . H
  H10B  .3716  .7725  .4565  .033 Uiso calc R 1 . . H
  H11A  .1462  .5556  .4893  .034 Uiso calc R 1 . . H
  H11B  .3346  .5524  .5177  .034 Uiso calc R 1 . . H
  H12A  .1148  .7690  .5550  .034 Uiso calc R 1 . . H
  H12B  .3036  .7675  .5829  .034 Uiso calc R 1 . . H
  H13A  .2698  .5444  .6420  .039 Uiso calc R 1 . . H
  H13B  .0810  .5474  .6146  .039 Uiso calc R 1 . . H
  H14A  .2404  .7518  .7117  .062 Uiso calc R 1 . . H
  H14B  .1225  .6264  .7307  .062 Uiso calc R 1 . . H
  H14C  .0519  .7583  .6833  .062 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
  S1  .0384(2)  .0445(3)  .0350(2)  -.00245(17)  .01530(17)  -.00969(17)
  C2  .0271(7)  .0375(8)  .0233(7)  -.0020(6)  .0050(6)  -.0023(6)
  S2  .0458(3)  .0405(2)  .0347(3)  -.00191(17)  .01360(19)  .00775(16)
  N3  .0306(6)  .0287(6)  .0243(6)  .0028(5)  .0078(5)  -.0001(5)
  N4  .0328(7)  .0271(6)  .0328(7)  .0014(5)  .0065(5)  -.0016(5)
  C5  .0286(7)  .0352(8)  .0336(8)  .0012(6)  .0037(6)  -.0064(7)
  C51  .0447(10)  .0358(9)  .0524(11)  .0042(7)  .0098(8)  -.0116(8)
  C6  .0291(7)  .0310(7)  .0250(8)  .0026(6)  .0050(6)  -.0012(6)
  O6  .0521(7)  .0289(6)  .0318(6)  .0028(4)  .0139(5)  .0020(4)
  C7  .0337(7)  .0271(7)  .0256(7)  .0018(6)  .0090(6)  -.0004(6)
  C8  .0297(7)  .0280(7)  .0249(7)  -.0006(6)  .0057(6)  -.0004(6)
  C9  .0328(8)  .0302(7)  .0262(8)  .0002(6)  .0085(6)  .0001(6)
  C10  .0310(7)  .0274(7)  .0257(7)  -.0002(6)  .0071(6)  -.0004(5)
  C11  .0330(8)  .0273(7)  .0262(7)  -.0007(6)  .0086(6)  -.0005(6)
  C12  .0312(7)  .0293(7)  .0261(8)  .0004(6)  .0060(6)  -.0004(6)
  C13  .0382(8)  .0339(8)  .0275(8)  .0006(6)  .0087(6)  .0014(6)
  C14  .0478(10)  .0510(10)  .0280(9)  .0012(8)  .0120(7)  -.0013(7)
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
  S1 C2 . 1.7330(15) no
  S1 C5 . 1.7372(17) no
  C2 N3 . 1.3850(18) no
  C2 S2 . 1.6429(15) no
  N3 N4 . 1.3931(16) no
  N3 C6 . 1.4336(18) no
  N4 C5 . 1.2883(18) no
  C5 C51 . 1.500(2) no
  C6 O6 . 1.2000(17) no
  C6 C7 . 1.508(2) no
  C7 C8 . 1.5207(19) no
  C8 C9 . 1.5243(19) no
  C9 C10 . 1.5216(19) no
  C10 C11 . 1.526(2) no
  C11 C12 . 1.5202(19) no
  C12 C13 . 1.524(2) no
  C13 C14 . 1.525(2) no
_cod_database_code 2009064