#------------------------------------------------------------------------------
#$Date: 2008-11-20 21:58:43 +0200 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2007430.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_2007430
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  1047
_journal_page_last  1049
_publ_section_title
;
3,4-Dimethyltetrathiafulvalene
;
loop_
_publ_author_name
  'Uzelmeier, Calvin E.'
  "Fourmigu\'e, Marc"
  'Dunbar, Kim R.'
_chemical_formula_moiety  'C8  H8 S4'
_chemical_formula_sum  'C8  H8  S4'
_chemical_formula_iupac  'C8  H8  S4'
_chemical_formula_weight  232.39
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  7.425(2)
_cell_length_b  9.568(3)
_cell_length_c  14.035(4)
_cell_angle_alpha  90.00
_cell_angle_beta  97.13(2)
_cell_angle_gamma  90.00(2)
_cell_volume  989.4(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  163.0(10)
_exptl_crystal_density_diffrn  1.560
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  .86778(11)  -.02023(9)  -.11826(6)  .0290(3) Uani d . 1 . . S
  S2  .51317(12)  -.03964(9)  -.24081(6)  .0304(3) Uani d . 1 . . S
  S3  .69243(10)  .20159(9)  .02053(6)  .0246(3) Uani d . 1 . . S
  S4  .34139(11)  .18357(9)  -.10221(6)  .0256(3) Uani d . 1 . . S
  C1  .8481(5)  -.1344(4)  -.2157(3)  .0348(9) Uani d . 1 . . C
  H1  .939(7)  -.181(5)  -.223(3)  .075(17) Uiso d . 1 . . H
  C2  .6917(6)  -.1425(4)  -.2697(3)  .0355(9) Uani d . 1 . . C
  H2  .666(6)  -.202(4)  -.319(3)  .059(14) Uiso d . 1 . . H
  C3  .6389(4)  .0338(3)  -.1377(2)  .0218(7) Uani d . 1 . . C
  C4  .5682(4)  .1261(3)  -.0809(2)  .0208(7) Uani d . 1 . . C
  C5  .5147(4)  .3050(3)  .0531(2)  .0224(7) Uani d . 1 . . C
  C6  .3552(4)  .2963(3)  -.0026(2)  .0228(7) Uani d . 1 . . C
  C7  .5580(6)  .3930(4)  .1414(3)  .0320(8) Uani d . 1 . . C
  H7A  .650(7)  .343(5)  .191(3)  .072(15) Uiso d . 1 . . H
  H7B  .472(8)  .386(6)  .169(4)  .080(19) Uiso d . 1 . . H
  H7C  .618(7)  .464(6)  .129(4)  .09(2) Uiso d . 1 . . H
  C8  .1843(5)  .3747(4)  .0099(3)  .0318(9) Uani d . 1 . . C
  H8A  .082(8)  .330(6)  -.001(4)  .086(19) Uiso d . 1 . . H
  H8B  .151(5)  .448(4)  -.042(3)  .048(11) Uiso d . 1 . . H
  H8C  .196(7)  .426(6)  .056(4)  .09(2) Uiso d . 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  .0207(5)  .0356(5)  .0313(5)  .0056(4)  .0052(4)  .0017(4)
  S2  .0303(5)  .0343(5)  .0256(5)  .0003(4)  .0000(4)  -.0059(4)
  S3  .0151(4)  .0319(5)  .0260(5)  .0003(3)  -.0009(3)  -.0043(3)
  S4  .0163(5)  .0323(5)  .0272(5)  .0024(3)  -.0015(3)  -.0038(4)
  C1  .034(2)  .035(2)  .038(2)  .0116(17)  .0155(19)  .0015(16)
  C2  .050(3)  .0306(19)  .028(2)  .0038(18)  .0135(18)  -.0052(17)
  C3  .0187(17)  .0251(16)  .0219(15)  -.0023(14)  .0039(13)  .0031(14)
  C4  .0167(16)  .0241(17)  .0210(16)  -.0025(14)  .0005(13)  .0024(14)
  C5  .0198(18)  .0225(17)  .0254(18)  -.0003(13)  .0046(14)  .0010(13)
  C6  .0181(17)  .0233(17)  .0278(17)  -.0003(13)  .0060(14)  .0031(13)
  C7  .036(2)  .031(2)  .029(2)  -.0036(18)  .0068(18)  -.0060(16)
  C8  .023(2)  .032(2)  .041(2)  .0083(17)  .0073(17)  -.0020(19)
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 C1 . 1.743(4) yes
  S1 C3 . 1.765(3) yes
  S2 C2 . 1.739(4) yes
  S2 C3 . 1.767(3) yes
  S3 C4 . 1.753(3) yes
  S3 C5 . 1.755(3) yes
  S4 C6 . 1.758(3) yes
  S4 C4 . 1.762(3) yes
  C1 C2 . 1.308(5) yes
  C3 C4 . 1.340(4) yes
  C5 C6 . 1.338(4) yes
  C5 C7 . 1.500(5) yes
  C6 C8 . 1.503(5) yes