#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011069.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_2011069
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  679
_journal_page_last  681
_publ_section_title
;
Bis(4-nitrophenyl) disulfide at 150 K, a three-dimensional framework
built from C---H...O hydrogen bonds and aromatic \p...\p stacking
interactions
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Wardell, James L.'
  'Low, John Nicolson'
  'Glidewell, Christopher'
_chemical_formula_moiety  'C12 H8 N2 O4 S2'
_chemical_formula_sum  'C12 H8 N2 O4 S2'
_chemical_formula_weight  308.34
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  '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, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  7.1167(7)
_cell_length_b  14.1692(15)
_cell_length_c  12.6473(14)
_cell_angle_alpha  90.00
_cell_angle_beta  93.753(4)
_cell_angle_gamma  90.00
_cell_volume  1272.6(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.609
_diffrn_ambient_temperature  150(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  .07390(8)  .19515(4)  .32141(4)  .0282(2) Uani d . 1 . . S
  C1  -.0343(3)  .28198(15)  .39887(16)  .0243(5) Uani d . 1 . . C
  C2  .0035(3)  .27414(16)  .50782(16)  .0269(5) Uani d . 1 . . C
  C3  -.0640(3)  .34088(17)  .57459(17)  .0280(5) Uani d . 1 . . C
  C4  -.1712(3)  .41457(15)  .53141(16)  .0265(5) Uani d . 1 . . C
  N4  -.2422(3)  .48575(14)  .60274(15)  .0327(5) Uani d . 1 . . N
  O41  -.2200(2)  .47221(12)  .69860(13)  .0428(5) Uani d . 1 . . O
  O42  -.3195(3)  .55602(13)  .56369(14)  .0444(5) Uani d . 1 . . O
  C5  -.2122(3)  .42328(16)  .42358(17)  .0283(5) Uani d . 1 . . C
  C6  -.1435(3)  .35602(16)  .35704(17)  .0282(5) Uani d . 1 . . C
  H2  .0760  .2226  .5361  .032 Uiso calc R 1 . . H
  H3  -.0376  .3365  .6490  .034 Uiso calc R 1 . . H
  H5  -.2862  .4745  .3957  .034 Uiso calc R 1 . . H
  H6  -.1709  .3604  .2827  .034 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  .0322(4)  .0280(3)  .0243(3)  .0039(2)  -.0002(2)  -.0004(2)
  C1  .0244(11)  .0251(12)  .0234(11)  -.0041(9)  .0025(9)  -.0008(9)
  C2  .0262(12)  .0270(12)  .0273(11)  -.0020(10)  .0004(9)  .0029(10)
  C3  .0298(12)  .0316(12)  .0226(11)  -.0052(10)  .0008(9)  .0009(10)
  C4  .0295(12)  .0220(11)  .0287(12)  -.0049(9)  .0071(9)  -.0021(9)
  N4  .0334(11)  .0285(11)  .0371(12)  -.0067(9)  .0102(9)  -.0065(9)
  O41  .0571(12)  .0412(11)  .0309(10)  -.0053(9)  .0099(8)  -.0085(8)
  O42  .0508(11)  .0312(10)  .0520(11)  .0093(8)  .0087(9)  -.0049(9)
  C5  .0272(12)  .0258(12)  .0323(12)  .0010(9)  .0058(9)  .0053(10)
  C6  .0293(12)  .0307(13)  .0243(11)  -.0006(10)  .0013(9)  .0011(10)
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 S1 2_555 2.0299(8) y
  S1 C1 . 1.779(2) y
  C1 C6 . 1.389(3) no
  C1 C2 . 1.391(3) no
  C2 C3 . 1.375(3) no
  C2 H2 .  .9500 no
  C3 C4 . 1.384(3) no
  C3 H3 .  .9500 no
  C4 C5 . 1.381(3) no
  C4 N4 . 1.465(3) y
  N4 O41 . 1.227(3) y
  N4 O42 . 1.226(3) y
  C5 C6 . 1.382(3) no
  C5 H5 .  .9500 no
  C6 H6 .  .9500 no
_cod_database_code 2011069