#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012035.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_2012035
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  742
_journal_page_last  746
_publ_section_title
;
Solvated and solvent-free forms of N,N'-dithiodiphthalimide
;
loop_
_publ_author_name
  'Skakle, Janet M. S.'
  'Wardell, James L.'
  'Low, John N.'
  'Glidewell, Christopher'
_chemical_formula_moiety  'C16 H8 N2 O4 S2'
_chemical_formula_sum  'C16 H8 N2 O4 S2'
_chemical_formula_iupac  'C16 H8 N2 O4 S2'
_chemical_formula_weight  356.38
_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+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  14.8129(11)
_cell_length_b  15.9280(13)
_cell_length_c  7.6616(6)
_cell_angle_alpha  90
_cell_angle_beta  91.671(2)
_cell_angle_gamma  90
_cell_volume  1806.9(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.310
_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  .45648(4)  .42497(4)  .14513(9)  .0566(2) Uani d . 1 . . S
  N1  .37422(13)  .35695(12)  .1950(3)  .0479(5) Uani d . 1 . . N
  C1  .37365(17)  .27062(15)  .1540(3)  .0483(6) Uani d . 1 . . C
  O1  .43400(14)  .23395(12)  .0862(3)  .0662(5) Uani d . 1 . . O
  C2  .29386(15)  .38224(15)  .2797(3)  .0463(5) Uani d . 1 . . C
  O2  .27993(14)  .45101(11)  .3306(3)  .0671(6) Uani d . 1 . . O
  C3  .23833(16)  .30546(15)  .2844(3)  .0448(5) Uani d . 1 . . C
  C4  .15311(17)  .29369(18)  .3511(3)  .0554(6) Uani d . 1 . . C
  C5  .1180(2)  .2122(2)  .3447(4)  .0639(8) Uani d . 1 . . C
  C6  .1648(2)  .14773(19)  .2747(4)  .0648(8) Uani d . 1 . . C
  C7  .2497(2)  .15907(16)  .2075(3)  .0556(6) Uani d . 1 . . C
  C8  .28541(16)  .23888(15)  .2140(3)  .0458(5) Uani d . 1 . . C
  H4  .1208  .3380  .3980  .066 Uiso calc R 1 . . H
  H5  .0613  .2020  .3894  .077 Uiso calc R 1 . . H
  H6  .1391  .0945  .2719  .078 Uiso calc R 1 . . H
  H7  .2813  .1146  .1599  .067 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  .0433(4)  .0480(4)  .0792(5)  -.0023(3)  .0139(3)  .0166(3)
  N1  .0349(10)  .0466(11)  .0627(13)  -.0018(8)  .0100(9)  .0058(9)
  C1  .0482(14)  .0489(13)  .0477(13)  .0041(11)  .0035(11)  .0016(10)
  O1  .0601(12)  .0635(12)  .0760(13)  .0093(10)  .0190(10)  -.0041(9)
  C2  .0402(13)  .0464(13)  .0525(13)  .0031(10)  .0054(10)  .0075(10)
  O2  .0600(12)  .0470(10)  .0955(15)  .0048(9)  .0214(10)  .0001(10)
  C3  .0404(13)  .0474(12)  .0466(13)  -.0036(10)  .0012(10)  .0066(10)
  C4  .0415(14)  .0672(16)  .0578(16)  -.0017(12)  .0089(11)  .0110(12)
  C5  .0479(15)  .084(2)  .0602(16)  -.0202(14)  .0034(12)  .0116(14)
  C6  .0696(19)  .0663(17)  .0581(16)  -.0236(15)  -.0080(14)  .0125(13)
  C7  .0661(17)  .0501(14)  .0505(14)  -.0059(13)  -.0003(12)  .0027(11)
  C8  .0444(13)  .0497(13)  .0432(12)  -.0029(10)  -.0009(10)  .0060(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 N1 . 1.683(2) ?
  N1 C1 . 1.410(3) ?
  N1 C2 . 1.430(3) ?
  C1 O1 . 1.199(3) ?
  C2 O2 . 1.183(3) ?
  C1 C8 . 1.487(3) ?
  C2 C3 . 1.475(3) ?
  S1 S1 2_655 2.0307(15) ?
  C3 C4 . 1.388(3) ?
  C4 C5 . 1.398(4) ?
  C5 C6 . 1.358(4) ?
  C6 C7 . 1.384(4) ?
  C7 C8 . 1.377(3) ?
  C8 C3 . 1.387(3) ?
  C4 H4 .  .9300 no
  C5 H5 .  .9300 no
  C6 H6 .  .9300 no
  C7 H7 .  .9300 no