#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012881.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_2012881
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o485
_journal_page_last  o486
_publ_section_title
;
2-Nitrophenyl 4-nitrophenyl disulfide
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Glidewell, Christopher'
  'Low, John N.'
  'Skakle, Janet M. S.'
  'Wardell, James L.'
_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+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y+1/2, z+1/2'
_cell_length_a  11.4923(6)
_cell_length_b  7.9061(4)
_cell_length_c  14.3117(7)
_cell_angle_alpha  90
_cell_angle_beta  94.3350(10)
_cell_angle_gamma  90
_cell_volume  1296.63(11)
_cell_formula_units_Z  4
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.579
_diffrn_ambient_temperature  298(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 0.16358(3) 0.52555(5) 0.10632(3) 0.04601(11) Uani d . 1 . . S
  C11 0.07525(11) 0.34112(16) 0.11723(9) 0.0371(3) Uani d . 1 . . C
  C12 -0.04477(12) 0.35258(17) 0.13031(9) 0.0383(3) Uani d . 1 . . C
  N12 -0.10064(11) 0.51619(16) 0.13679(8) 0.0461(3) Uani d . 1 . . N
  O121 -0.04083(11) 0.64271(15) 0.13112(10) 0.0694(4) Uani d . 1 . . O
  O122 -0.20539(10) 0.52300(17) 0.14711(10) 0.0718(4) Uani d . 1 . . O
  C13 -0.11428(13) 0.2109(2) 0.13591(10) 0.0484(3) Uani d . 1 . . C
  C14 -0.06638(15) 0.0523(2) 0.12949(11) 0.0541(4) Uani d . 1 . . C
  C15 0.05116(14) 0.03787(19) 0.11789(11) 0.0512(4) Uani d . 1 . . C
  C16 0.12087(13) 0.17865(18) 0.11173(11) 0.0455(3) Uani d . 1 . . C
  S2 0.32356(3) 0.43292(5) 0.07788(3) 0.04890(12) Uani d . 1 . . S
  C21 0.39917(11) 0.40630(17) 0.19007(10) 0.0398(3) Uani d . 1 . . C
  C22 0.52018(12) 0.4233(2) 0.19514(10) 0.0460(3) Uani d . 1 . . C
  C23 0.58406(12) 0.4059(2) 0.27933(10) 0.0472(3) Uani d . 1 . . C
  C24 0.52634(12) 0.37059(17) 0.35856(10) 0.0402(3) Uani d . 1 . . C
  N24 0.59401(11) 0.35597(15) 0.44898(9) 0.0479(3) Uani d . 1 . . N
  O241 0.69786(10) 0.39064(19) 0.45323(9) 0.0709(4) Uani d . 1 . . O
  O242 0.54394(11) 0.31008(15) 0.51711(8) 0.0616(3) Uani d . 1 . . O
  C25 0.40704(13) 0.35009(18) 0.35498(10) 0.0461(3) Uani d . 1 . . C
  C26 0.34329(12) 0.36788(18) 0.27030(10) 0.0455(3) Uani d . 1 . . C
  H13 -0.1934 0.2227 0.1440 0.058 Uiso calc R 1 . . H
  H14 -0.1126 -0.0437 0.1329 0.065 Uiso calc R 1 . . H
  H15 0.0841 -0.0691 0.1141 0.061 Uiso calc R 1 . . H
  H16 0.1999 0.1648 0.1038 0.055 Uiso calc R 1 . . H
  H22 0.5576 0.4466 0.1412 0.055 Uiso calc R 1 . . H
  H23 0.6648 0.4176 0.2832 0.057 Uiso calc R 1 . . H
  H25 0.3702 0.3246 0.4089 0.055 Uiso calc R 1 . . H
  H26 0.2627 0.3542 0.2667 0.055 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 0.03872(19) 0.03994(18) 0.0594(2) -0.00225(14) 0.00402(15) 0.00509(15)
  C11 0.0342(6) 0.0395(7) 0.0373(7) -0.0005(5) 0.0010(5) 0.0015(5)
  C12 0.0349(6) 0.0428(7) 0.0369(7) 0.0044(5) 0.0017(5) -0.0002(5)
  N12 0.0393(6) 0.0478(7) 0.0515(7) 0.0076(5) 0.0058(5) 0.0003(5)
  O121 0.0566(7) 0.0403(6) 0.1118(11) 0.0067(5) 0.0091(7) 0.0041(6)
  O122 0.0433(7) 0.0695(8) 0.1047(10) 0.0139(6) 0.0192(7) -0.0065(7)
  C13 0.0368(7) 0.0531(8) 0.0557(9) -0.0044(6) 0.0072(6) -0.0027(7)
  C14 0.0500(9) 0.0442(8) 0.0691(10) -0.0099(7) 0.0105(7) -0.0028(7)
  C15 0.0528(9) 0.0376(7) 0.0634(9) 0.0029(6) 0.0051(7) -0.0028(6)
  C16 0.0361(7) 0.0442(8) 0.0561(9) 0.0046(6) 0.0032(6) -0.0019(6)
  S2 0.03749(19) 0.0644(3) 0.0455(2) -0.00415(16) 0.00749(14) 0.00276(16)
  C21 0.0337(6) 0.0397(7) 0.0467(7) -0.0028(5) 0.0074(5) -0.0015(6)
  C22 0.0353(7) 0.0559(8) 0.0481(8) -0.0071(6) 0.0123(6) -0.0029(6)
  C23 0.0314(7) 0.0550(8) 0.0561(9) -0.0048(6) 0.0093(6) -0.0036(7)
  C24 0.0373(7) 0.0375(7) 0.0460(8) -0.0026(5) 0.0046(5) -0.0015(5)
  N24 0.0441(7) 0.0448(7) 0.0543(7) -0.0002(5) -0.0001(6) 0.0008(5)
  O241 0.0437(7) 0.0948(9) 0.0721(8) -0.0136(6) -0.0089(6) 0.0093(7)
  O242 0.0618(7) 0.0710(8) 0.0524(6) -0.0011(6) 0.0063(5) 0.0112(5)
  C25 0.0380(7) 0.0545(8) 0.0472(8) -0.0057(6) 0.0115(6) 0.0031(6)
  C26 0.0288(6) 0.0580(9) 0.0506(8) -0.0056(6) 0.0085(6) 0.0019(6)
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 C11 . 1.7902(13) no
  S1 S2 . 2.0483(5) no
  C11 C16 . 1.3919(19) no
  C11 C12 . 1.4087(18) no
  C12 C13 . 1.382(2) no
  C12 N12 . 1.4503(18) no
  N12 O121 . 1.2199(17) no
  N12 O122 . 1.2250(16) no
  C13 C14 . 1.375(2) no
  C13 H13 . 0.9300 no
  C14 C15 . 1.378(2) no
  C14 H14 . 0.9300 no
  C15 C16 . 1.378(2) no
  C15 H15 . 0.9300 no
  C16 H16 . 0.9300 no
  S2 C21 . 1.7794(15) no
  C21 C26 . 1.3910(18) no
  C21 C22 . 1.3936(18) no
  C22 C23 . 1.370(2) no
  C22 H22 . 0.9300 no
  C23 C24 . 1.3848(19) no
  C23 H23 . 0.9300 no
  C24 C25 . 1.3776(19) no
  C24 N24 . 1.4631(19) no
  N24 O241 . 1.2215(16) no
  N24 O242 . 1.2241(16) no
  C25 C26 . 1.375(2) no
  C25 H25 . 0.9300 no
  C26 H26 . 0.9300 no