#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010400.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_2010400
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  76
_journal_page_last  77
loop_
_publ_author_name
  'Benali-Cherif, N.'
  'Pierrot, M.'
  'Baudrion, C.'
  'Aune, J.P.'
_chemical_formula_moiety  'C6 H4 N2 S2'
_chemical_formula_sum  'C6 H4 N2 S2'
_chemical_formula_weight  168.24
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_cell_length_a  5.770(3)
_cell_length_b  5.923(2)
_cell_length_c  21.0560(10)
_cell_angle_alpha  90.
_cell_angle_beta  90.
_cell_angle_gamma  90.
_cell_volume  719.6(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.555
_refine_ls_R_factor_obs  0.041
_refine_ls_wR_factor_obs  0.054
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  S 1.0429(2) .5702(2) .86101(4)
  S' .4611(2) .1078(2) .88846(4)
  N .6328(4) .5300(5) .81640(10)
  N' .7446(6) -.0335(5) .97270(10)
  C2 .7754(5) .4423(5) .85810(10)
  C2' .5448(7) -.0746(5) .9475(2)
  C4 .7376(8) .7107(6) .7861(2)
  C4' .8435(5) .1508(6) .9438(2)
  C5 .9544(7) .7551(5) .8038(2)
  C5' .7179(6) .2502(5) .89750(10)
  H2' .456(9) -.188(7) .961(2)
  H4 .648(6) .799(6) .757(2)
  H4' .979(6) .188(7) .959(2)
  H5 1.038(8) .859(9) .788(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  S' C2' 1.716(4) yes
  S' C5' 1.716(3) yes
  S C2 1.720(3) yes
  S C5 1.707(4) yes
  N C2 1.310(4) yes
  N C4 1.385(4) yes
  N' C2' 1.292(5) yes
  N' C4' 1.374(5) yes
  C2 C5' 1.448(4) yes
  C2' H2' 0.89(4) yes
  C4' C5' 1.349(4) yes
  C4' H4' 0.88(4) yes
  C4 C5 1.331(6) yes
  C4 H4 0.96(4) yes
  C5 H5 0.85(5) yes
_cod_database_code 2010400