#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/02/2200211.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_2200211
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o307
_journal_page_last  o308
_publ_section_title
;
Tetrathiafulvalene with a fused pyrazine ring
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Tomura, Masaaki'
  'Yamashita, Yoshiro'
_chemical_name_common
;
pyrazinotetrathiafulvalene
;
_chemical_formula_moiety  'C8 H4 N2 S4'
_chemical_formula_sum  'C8 H4 N2 S4'
_chemical_formula_iupac  'C8 H4 N2 S4'
_chemical_formula_weight  256.37
_chemical_melting_point  182
_symmetry_cell_setting  monoclinic
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  8.481(2)
_cell_length_b  9.1928(9)
_cell_length_c  12.8980(14)
_cell_angle_alpha  90.00
_cell_angle_beta  96.89(2)
_cell_angle_gamma  90.00
_cell_volume  998.4(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  296(2)
_exptl_crystal_density_diffrn  1.706
_diffrn_ambient_temperature  296(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
  S1  .6493(3)  .1589(3)  .0282(2)  .0674(10) Uani d . 1 . . S
  S2  .8472(3)  .3437(3)  -.0918(2)  .0654(10) Uani d . 1 . . S
  S3  .7875(3)  -.1295(3)  -.0841(2)  .0624(9) Uani d . 1 . . S
  S4  .9782(4)  .0714(3)  -.2010(2)  .0691(10) Uani d . 1 . . S
  N1  .9250(10)  -.3509(10)  -.1734(7)  .066(3) Uani d . 1 . . N
  N2 1.1014(9)  -.1626(10)  -.2882(6)  .057(2) Uani d . 1 . . N
  C1  .7889(11)  .1682(12)  -.0620(7)  .050(3) Uani d . 1 . . C
  C2  .6431(15)  .3437(12)  .0447(9)  .079(4) Uani d . 1 . . C
  H2  .5781  .3828  .0908  .095 Uiso calc R 1 . . H
  C3  .7305(15)  .4331(13)  -.0079(10)  .082(4) Uani d . 1 . . C
  H3  .7293  .5337  -.0005  .098 Uiso calc R 1 . . H
  C4  .8439(11)  .0490(13)  -.1063(7)  .053(3) Uani d . 1 . . C
  C5  .9170(12)  -.2081(13)  -.1663(8)  .052(3) Uani d . 1 . . C
  C6 1.0049(12)  -.1131(11)  -.2221(8)  .056(3) Uani d . 1 . . C
  C7 1.0256(13)  -.3999(13)  -.2385(9)  .070(4) Uani d . 1 . . C
  H7 1.0386  -.4996  -.2465  .084 Uiso calc R 1 . . H
  C8 1.1105(13)  -.3038(15)  -.2941(9)  .069(4) Uani d . 1 . . C
  H8 1.1782  -.3430  -.3384  .083 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  .068(2)  .084(2)  .0552(19)  .0057(18)  .0270(16)  .0009(17)
  S2  .069(2)  .061(2)  .069(2)  .0031(17)  .0229(18)  -.0044(18)
  S3  .067(2)  .0610(19)  .066(2)  -.0009(16)  .0368(16)  .0047(16)
  S4  .072(2)  .0667(19)  .077(2)  -.0049(17)  .0468(18)  .0043(18)
  N1  .054(6)  .067(7)  .076(7)  .002(6)  .004(5)  -.004(6)
  N2  .049(5)  .075(7)  .049(6)  .012(5)  .018(4)  -.015(5)
  C1  .037(6)  .079(8)  .033(6)  -.002(6)  .005(5)  -.001(6)
  C2  .102(10)  .086(9)  .052(8)  .048(8)  .020(7)  -.012(7)
  C3  .098(11)  .067(8)  .082(10)  .028(8)  .021(8)  -.011(8)
  C4  .040(6)  .079(8)  .040(7)  -.003(6)  .004(5)  -.002(6)
  C5  .051(7)  .064(8)  .043(7)  .005(6)  .014(5)  .000(6)
  C6  .047(7)  .065(7)  .059(7)  .017(6)  .015(6)  -.010(6)
  C7  .063(9)  .073(8)  .079(10)  .004(7)  .025(7)  -.018(7)
  C8  .051(8)  .092(10)  .060(8)  .022(7)  -.010(6)  -.026(8)
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 . 1.714(11) no
  S1 C1 . 1.760(9) no
  S2 C3 . 1.756(11) no
  S2 C1 . 1.744(10) no
  S3 C5 . 1.769(10) no
  S3 C4 . 1.743(11) no
  S4 C6 . 1.737(10) no
  S4 C4 . 1.779(9) no
  N1 C7 . 1.345(12) no
  N1 C5 . 1.318(11) no
  N2 C8 . 1.304(12) no
  N2 C6 . 1.330(11) no
  C1 C4 . 1.345(13) no
  C2 C3 . 1.343(14) no
  C2 H2 .  .9300 no
  C3 H3 .  .9300 no
  C5 C6 . 1.402(13) no
  C7 C8 . 1.391(14) no
  C7 H7 .  .9300 no
  C8 H8 .  .9300 no
_cod_database_code 2200211