#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200854.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_2200854
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2002
_journal_volume  58
_journal_page_first  o194
_journal_page_last  o195
_publ_section_title
;
A 1:2 complex of pyromellitic diimide and dimethyl sulfoxide
;
loop_
_publ_author_name
  'Bond, Andrew D.'
_chemical_name_common
;
 pyromellitic diimide / dimethylsulfoxide (1/2)
;
_chemical_formula_moiety  'C10 H4 N2 O4, 2C2 H6 O S'
_chemical_formula_sum  'C14 H16 N2 O6 S2'
_chemical_formula_iupac  'C10 H4 N2 O4, 2C2 H6 O S'
_chemical_formula_weight  372.41
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
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  12.4152(11)
_cell_length_b  5.3266(2)
_cell_length_c  13.8046(12)
_cell_angle_alpha  90.00
_cell_angle_beta  114.533(3)
_cell_angle_gamma  90.00
_cell_volume  830.49(11)
_cell_formula_units_Z  2
_cell_measurement_temperature  180(2)
_exptl_crystal_density_diffrn  1.489
_diffrn_ambient_temperature  180(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
  O1  .74567(13)  .4188(3)  .99846(12)  .0409(4) Uani d . 1 . . O
  O2  .58360(13)  -.2608(2)  .78531(11)  .0373(4) Uani d . 1 . . O
  N1  .68411(17)  .0871(3)  .88052(15)  .0288(5) Uani d . 1 . . N
  H1N  .728(2)  .099(4)  .8525(19)  .052(9) Uiso d . 1 . . H
  C1  .44894(17)  -.2149(4)  .93285(15)  .0272(5) Uani d . 1 . . C
  H1A  .4153  -.3562  .8886  .033 Uiso calc R 1 . . H
  C2  .53806(17)  -.0711(3)  .92499(15)  .0231(5) Uani d . 1 . . C
  C3  .58718(18)  .1363(3)  .98959(15)  .0238(5) Uani d . 1 . . C
  C4  .68134(19)  .2400(4)  .96000(16)  .0275(5) Uani d . 1 . . C
  C5  .59996(19)  -.1032(3)  .85297(16)  .0274(5) Uani d . 1 . . C
  S1  .90987(5)  -.12410(9)  .77966(5)  .0321(2) Uani d . 1 . . S
  O3  .85097(14)  .1105(2)  .79649(13)  .0387(4) Uani d . 1 . . O
  C6  .9484(2)  -.3077(4)  .89650(18)  .0431(6) Uani d . 1 . . C
  H6A 1.0118  -.2239  .9563  .065 Uiso calc R 1 . . H
  H6B  .9757  -.4733  .8853  .065 Uiso calc R 1 . . H
  H6C  .8789  -.3275  .9124  .065 Uiso calc R 1 . . H
  C7  .7961(2)  -.3210(4)  .69285(17)  .0345(6) Uani d . 1 . . C
  H7A  .7614  -.2460  .6216  .052 Uiso calc R 1 . . H
  H7B  .7347  -.3400  .7196  .052 Uiso calc R 1 . . H
  H7C  .8291  -.4860  .6892  .052 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
  O1  .0417(11)  .0417(8)  .0454(10)  -.0167(8)  .0243(9)  -.0139(7)
  O2  .0414(10)  .0400(9)  .0378(10)  -.0057(7)  .0235(8)  -.0137(7)
  N1  .0299(12)  .0321(10)  .0318(11)  -.0017(8)  .0202(9)  -.0043(8)
  C1  .0258(13)  .0260(10)  .0280(12)  -.0010(9)  .0094(10)  -.0048(9)
  C2  .0227(12)  .0236(10)  .0235(11)  .0045(8)  .0100(9)  .0020(8)
  C3  .0226(12)  .0243(11)  .0243(11)  .0012(8)  .0096(10)  .0016(8)
  C4  .0291(13)  .0271(11)  .0265(12)  .0019(10)  .0117(10)  .0011(9)
  C5  .0267(13)  .0291(11)  .0272(12)  .0040(9)  .0119(10)  .0012(9)
  S1  .0352(4)  .0268(3)  .0446(4)  -.0020(2)  .0269(3)  -.0019(2)
  O3  .0546(11)  .0193(7)  .0604(11)  .0006(6)  .0421(10)  -.0010(6)
  C6  .0470(16)  .0401(12)  .0370(15)  .0061(11)  .0121(12)  -.0009(11)
  C7  .0392(14)  .0283(11)  .0354(13)  .0022(10)  .0148(11)  .0014(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
  O1 C4 . 1.214(2) no
  O2 C5 . 1.209(2) no
  N1 C4 . 1.378(3) no
  N1 C5 . 1.391(3) no
  N1 H1N .  .79(2) no
  C1 C3 3_657 1.386(3) no
  C1 C2 . 1.387(3) no
  C1 H1A .  .950 no
  C2 C3 . 1.391(3) no
  C2 C5 . 1.497(3) no
  C3 C1 3_657 1.386(3) no
  C3 C4 . 1.495(3) no
  S1 O3 . 1.5137(14) no
  S1 C7 . 1.768(2) no
  S1 C6 . 1.774(2) no
  C6 H6A .  .980 no
  C6 H6B .  .980 no
  C6 H6C .  .980 no
  C7 H7A .  .980 no
  C7 H7B .  .980 no
  C7 H7C .  .980 no