#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011480.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_2011480
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1267
_journal_page_last  1268
_publ_section_title
;
Bis(3-nitrophenyl) disulfide forms no C---H...O hydrogen bonds
;
loop_
_publ_author_name
  'Cannon, Debbie'
  'Glidewell, Christopher'
  'Low, John N.'
  'Wardell, James L.'
_chemical_formula_sum  'C12 H8 N2 O4 S2'
_chemical_formula_weight  308.32
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  '-x, -y, -z'
  'x, -y, z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z+1/2'
_cell_length_a  13.6731(9)
_cell_length_b  8.9078(6)
_cell_length_c  12.4539(8)
_cell_angle_alpha  90.00
_cell_angle_beta  120.0700(10)
_cell_angle_gamma  90.00
_cell_volume  1312.70(15)
_cell_formula_units_Z  4
_cell_measurement_temperature  306(2)
_exptl_crystal_density_diffrn  1.560
_diffrn_ambient_temperature  306(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  .02628(4)  .33466(6)  .18704(4)  .0621(2) Uani d . 1 . . S
  C1  -.06472(13)  .2079(2)  .06750(14)  .0473(4) Uani d . 1 . . C
  C2  -.14224(13)  .11524(19)  .07274(14)  .0460(4) Uani d . 1 . . C
  C3  -.20767(13)  .02443(19)  -.02873(14)  .0452(4) Uani d . 1 . . C
  N3  -.29339(12)  -.07141(17)  -.02498(14)  .0535(4) Uani d . 1 . . N
  O31  -.34811(13)  -.15644(17)  -.11204(14)  .0717(4) Uani d . 1 . . O
  O32  -.30734(12)  -.06137(18)  .06422(12)  .0711(4) Uani d . 1 . . O
  C4  -.19806(14)  .0228(2)  -.13356(15)  .0542(4) Uani d . 1 . . C
  C5  -.12072(17)  .1180(2)  -.13717(16)  .0618(5) Uani d . 1 . . C
  C6  -.05410(15)  .2104(2)  -.03857(16)  .0577(5) Uani d . 1 . . C
  H2  -.1507  .1134  .1423  .055 Uiso calc R 1 . . H
  H4  -.2424  -.0406  -.1997  .065 Uiso calc R 1 . . H
  H5  -.1133  .1201  -.2074  .074 Uiso calc R 1 . . H
  H6  -.0022  .2743  -.0424  .069 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  .0642(3)  .0642(4)  .0471(3)  -.0130(2)  .0198(2)  .0018(2)
  C1  .0438(8)  .0521(9)  .0409(8)  .0051(7)  .0175(7)  .0065(7)
  C2  .0490(9)  .0513(9)  .0373(8)  .0065(7)  .0213(7)  .0055(7)
  C3  .0430(8)  .0481(9)  .0429(8)  .0063(7)  .0203(7)  .0059(7)
  N3  .0528(8)  .0539(9)  .0503(8)  .0000(7)  .0233(7)  .0026(7)
  O31  .0736(9)  .0718(9)  .0653(8)  -.0192(7)  .0314(7)  -.0144(7)
  O32  .0765(9)  .0895(11)  .0596(8)  -.0177(8)  .0433(7)  -.0015(7)
  C4  .0558(10)  .0637(11)  .0414(9)  .0015(8)  .0230(8)  -.0023(8)
  C5  .0666(11)  .0816(13)  .0469(10)  .0006(10)  .0357(9)  .0015(9)
  C6  .0533(10)  .0698(12)  .0531(10)  -.0028(9)  .0290(8)  .0076(9)
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 . 1.7840(17) no
  S1 S1 2 2.0260(10) no
  C1 C2 . 1.371(2) no
  C1 C6 . 1.400(2) no
  C2 C3 . 1.385(2) no
  C2 H2 .  .9300 no
  C3 C4 . 1.376(2) no
  C3 N3 . 1.470(2) no
  N3 O32 . 1.221(2) no
  N3 O31 . 1.223(2) no
  C4 C5 . 1.374(3) no
  C4 H4 .  .9300 no
  C5 C6 . 1.376(3) no
  C5 H5 .  .9300 no
  C6 H6 .  .9300 no