#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012223.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_2012223
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1067
_journal_page_last  1072
_publ_section_title
;
Two-component molecular crystals from N-heteroaromatics
and nitrobenzoic acids
;
loop_
_publ_author_name
  'Hashizume, Daisuke'
  'Iegaki, Masataka'
  'Yasui, Masanori'
  'Iwasaki, Fujiko'
  'Meng, Jiben'
  'Wen, Zhong'
  'Matsuura, Teruo'
_chemical_formula_moiety  'C3 H5 N2 + , C7 H4 N O4 -'
_chemical_formula_sum  'C10 H9 N3 O4'
_chemical_formula_weight  235.20
_chemical_melting_point  '468-469'
_symmetry_cell_setting  'triclinic'
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  7.5395(7)
_cell_length_b  11.8374(15)
_cell_length_c  5.9689(12)
_cell_angle_alpha  100.145(14)
_cell_angle_beta  90.731(13)
_cell_angle_gamma  102.998(9)
_cell_volume  510.19(13)
_cell_formula_units_Z  2
_cell_measurement_temperature  297
_exptl_crystal_density_diffrn  1.531
_diffrn_ambient_temperature  297
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
  O1A  -.00788(19)  .30138(10)  .3639(2)  .0509(4) Uani d . 1 . . O
  O2A  .12014(19)  .19374(10)  .0960(2)  .0495(3) Uani d . 1 . . O
  O3A  .4107(2)  .79860(11)  -.0484(3)  .0671(5) Uani d . 1 . . O
  O4A  .4693(2)  .68839(13)  -.3542(3)  .0685(5) Uani d . 1 . . O
  N1A  .4066(2)  .70209(13)  -.1660(3)  .0462(4) Uani d . 1 . . N
  C1A  .1692(2)  .39848(13)  .0991(2)  .0307(3) Uani d . 1 . . C
  C2A  .1707(2)  .51001(13)  .2229(3)  .0332(3) Uani d . 1 . . C
  H2A  .1192  .5175  .3639  .040 Uiso calc R 1 . . H
  C3A  .2489(2)  .61011(13)  .1366(3)  .0354(4) Uani d . 1 . . C
  H3A  .2523  .6850  .2192  .043 Uiso calc R 1 . . H
  C4A  .3215(2)  .59576(13)  -.0754(3)  .0343(4) Uani d . 1 . . C
  C5A  .3194(2)  .48653(14)  -.2040(3)  .0365(4) Uani d . 1 . . C
  H5A  .3677  .4795  -.3470  .044 Uiso calc R 1 . . H
  C6A  .2434(2)  .38781(14)  -.1141(3)  .0348(4) Uani d . 1 . . C
  H6A  .2417  .3133  -.1970  .042 Uiso calc R 1 . . H
  C7A  .0874(2)  .28898(13)  .1942(3)  .0353(4) Uani d . 1 . . C
  N1B  -.2291(2)  -.05050(12)  .6421(3)  .0436(4) Uani d . 1 . . N
  H1B  -.2264  -.0941  .7425  .052 Uiso calc R 1 . . H
  C2B  -.1381(2)  .06099(15)  .6599(3)  .0425(4) Uani d . 1 . . C
  H2B  -.0604  .1048  .7824  .051 Uiso calc R 1 . . H
  N3B  -.17668(19)  .09910(12)  .4742(2)  .0419(4) Uani d . 1 . . N
  H3B  -.1350  .1688  .4467  .050 Uiso calc R 1 . . H
  C4B  -.2939(2)  .00914(16)  .3330(3)  .0455(4) Uani d . 1 . . C
  H4B  -.3418  .0119  .1902  .055 Uiso calc R 1 . . H
  C5B  -.3272(2)  -.08435(15)  .4392(3)  .0450(4) Uani d . 1 . . C
  H5B  -.4030  -.1580  .3841  .054 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
  O1A  .0671(9)  .0355(6)  .0493(8)  .0025(6)  .0180(6)  .0170(6)
  O2A  .0738(9)  .0296(6)  .0475(7)  .0122(6)  .0044(6)  .0133(5)
  O3A  .0871(11)  .0349(7)  .0772(11)  -.0006(7)  .0041(9)  .0233(7)
  O4A  .0788(10)  .0675(10)  .0553(9)  -.0091(8)  .0109(8)  .0342(8)
  N1A  .0459(9)  .0407(8)  .0523(9)  -.0024(7)  -.0047(7)  .0256(7)
  C1A  .0311(8)  .0295(7)  .0326(8)  .0052(6)  .0001(6)  .0111(6)
  C2A  .0364(8)  .0323(8)  .0314(8)  .0072(6)  .0044(6)  .0082(6)
  C3A  .0397(9)  .0276(7)  .0388(8)  .0067(7)  -.0004(7)  .0075(6)
  C4A  .0316(8)  .0332(8)  .0394(9)  .0014(6)  -.0016(6)  .0179(7)
  C5A  .0375(9)  .0414(9)  .0323(8)  .0083(7)  .0049(6)  .0124(7)
  C6A  .0394(9)  .0312(8)  .0345(8)  .0089(7)  .0032(7)  .0064(6)
  C7A  .0429(9)  .0276(7)  .0341(8)  .0026(7)  -.0024(7)  .0099(6)
  N1B  .0541(9)  .0365(7)  .0478(9)  .0160(7)  .0142(7)  .0202(6)
  C2B  .0454(10)  .0386(9)  .0454(10)  .0125(8)  .0070(8)  .0089(7)
  N3B  .0479(9)  .0327(7)  .0497(9)  .0101(6)  .0147(7)  .0179(6)
  C4B  .0473(10)  .0462(10)  .0458(10)  .0122(8)  .0067(8)  .0142(8)
  C5B  .0456(10)  .0336(8)  .0555(11)  .0069(8)  .0087(8)  .0099(8)
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
  O1A C7A . 1.256(2) yes
  O2A C7A . 1.2536(19) yes
  O3A N1A . 1.225(2) ?
  O4A N1A . 1.223(2) ?
  N1A C4A . 1.4743(19) ?
  C1A C2A . 1.392(2) ?
  C1A C6A . 1.394(2) ?
  C1A C7A . 1.514(2) ?
  C2A C3A . 1.388(2) ?
  C2A H2A .  .9300 ?
  C3A C4A . 1.383(2) ?
  C3A H3A .  .9300 ?
  C4A C5A . 1.379(2) ?
  C5A C6A . 1.382(2) ?
  C5A H5A .  .9300 ?
  C6A H6A .  .9300 ?
  N1B C2B . 1.329(2) yes
  N1B C5B . 1.359(2) ?
  N1B H1B .  .8600 ?
  N3B C2B . 1.321(2) yes
  C2B H2B .  .9300 ?
  N3B C4B . 1.366(2) ?
  N3B H3B .  .8600 ?
  C4B C5B . 1.347(2) ?
  C4B H4B .  .9300 ?
  C5B H5B .  .9300 ?