data_2012222
_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  '436-438'
_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  5.826(2)
_cell_length_b  23.411(7)
_cell_length_c  7.556(2)
_cell_angle_alpha  90
_cell_angle_beta  90.53(3)
_cell_angle_gamma  90
_cell_volume  1030.5(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  297
_exptl_crystal_density_diffrn  1.516
_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  .7697(3)  .14776(7)  .3964(3)  .0579(5) Uani d . 1 . . O
  O2A  .5254(3)  .09743(7)  .5603(3)  .0588(6) Uani d . 1 . . O
  O3A  .7467(3)  .35449(8)  .4398(3)  .0719(6) Uani d . 1 . . O
  O4A  .4471(4)  .39762(8)  .5377(3)  .0834(7) Uani d . 1 . . O
  N1A  .5558(4)  .35409(9)  .5048(3)  .0536(6) Uani d . 1 . . N
  C1A  .4715(4)  .19711(9)  .5409(3)  .0351(5) Uani d . 1 . . C
  C2A  .5675(4)  .24973(9)  .5027(3)  .0335(5) Uani d . 1 . . C
  H2A  .7099  .2519  .4485  .040 Uiso calc R 1 . . H
  C3A  .4500(4)  .29888(9)  .5457(3)  .0391(6) Uani d . 1 . . C
  C4A  .2364(4)  .29772(12)  .6247(3)  .0481(7) Uani d . 1 . . C
  H4A  .1596  .3313  .6529  .058 Uiso calc R 1 . . H
  C5A  .1416(4)  .24485(12)  .6601(3)  .0517(7) Uani d . 1 . . C
  H5A  -.0026  .2427  .7114  .062 Uiso calc R 1 . . H
  C6A  .2573(4)  .19546(11)  .6205(3)  .0446(6) Uani d . 1 . . C
  H6A  .1914  .1604  .6473  .054 Uiso calc R 1 . . H
  C7A  .5982(4)  .14308(10)  .4954(3)  .0422(6) Uani d . 1 . . C
  N1B 1.1590(3)  -.02477(8)  .2889(3)  .0462(5) Uani d . 1 . . N
  H1B 1.2744  -.0470  .3067  .055 Uiso calc R 1 . . H
  C2B 1.1449(4)  .02922(10)  .3415(3)  .0463(6) Uani d . 1 . . C
  H2B 1.2574  .0493  .4037  .056 Uiso calc R 1 . . H
  N3B  .9446(4)  .04946(8)  .2905(3)  .0466(6) Uani d . 1 . . N
  H3B  .8959  .0836  .3086  .056 Uiso calc R 1 . . H
  C4B  .8267(4)  .00735(11)  .2042(3)  .0481(6) Uani d . 1 . . C
  H4B  .6799  .0103  .1556  .058 Uiso calc R 1 . . H
  C5B  .9616(4)  -.03922(11)  .2023(3)  .0485(6) Uani d . 1 . . C
  H5B  .9269  -.0744  .1517  .058 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  .0570(11)  .0405(10)  .0764(14)  .0069(9)  .0161(10)  -.0075(9)
  O2A  .0568(11)  .0348(10)  .0848(15)  -.0028(9)  -.0091(10)  .0135(9)
  O3A  .0642(13)  .0511(12)  .1005(17)  -.0125(10)  .0043(12)  .0142(11)
  O4A  .1005(16)  .0359(10)  .114(2)  .0160(11)  -.0201(14)  -.0108(11)
  N1A  .0623(15)  .0346(12)  .0635(15)  .0047(11)  -.0183(12)  -.0013(11)
  C1A  .0335(12)  .0373(12)  .0343(13)  .0003(10)  -.0053(10)  -.0010(11)
  C2A  .0295(11)  .0376(12)  .0332(12)  .0019(9)  -.0006(9)  -.0012(10)
  C3A  .0408(14)  .0363(13)  .0400(14)  .0049(11)  -.0077(10)  -.0018(11)
  C4A  .0433(14)  .0574(17)  .0434(15)  .0155(12)  -.0081(12)  -.0102(13)
  C5A  .0319(13)  .085(2)  .0387(14)  .0046(13)  .0021(10)  .0001(15)
  C6A  .0391(13)  .0534(15)  .0412(15)  -.0069(11)  -.0051(11)  .0078(12)
  C7A  .0429(13)  .0345(13)  .0490(15)  -.0018(11)  -.0123(12)  -.0011(11)
  N1B  .0481(12)  .0368(11)  .0539(13)  .0071(9)  .0086(10)  .0098(10)
  C2B  .0535(15)  .0410(14)  .0444(15)  -.0046(12)  .0046(12)  .0066(12)
  N3B  .0532(12)  .0361(12)  .0508(14)  .0079(10)  .0098(10)  .0040(10)
  C4B  .0461(14)  .0514(16)  .0469(15)  .0018(13)  .0011(12)  .0019(13)
  C5B  .0566(16)  .0394(14)  .0496(16)  -.0038(12)  .0050(12)  -.0011(12)
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 . 1.258(3) yes
  O2A C7A . 1.252(3) yes
  O3A N1A . 1.220(3) ?
  O4A N1A . 1.227(3) ?
  N1A C3A . 1.466(3) ?
  C1A C2A . 1.384(3) ?
  C1A C6A . 1.391(3) ?
  C1A C7A . 1.506(3) ?
  C2A C3A . 1.379(3) ?
  C2A H2A .  .9300 ?
  C3A C4A . 1.386(3) ?
  C4A C5A . 1.382(4) ?
  C4A H4A .  .9300 ?
  C5A C6A . 1.373(3) ?
  C5A H5A .  .9300 ?
  C6A H6A .  .9300 ?
  N1B C2B . 1.328(3) yes
  N1B C5B . 1.361(3) ?
  N1B H1B .  .8600 ?
  N3B C2B . 1.314(3) yes
  C2B H2B .  .9300 ?
  N3B C4B . 1.364(3) ?
  N3B H3B .  .8600 ?
  C4B C5B . 1.344(3) ?
  C4B H4B .  .9300 ?
  C5B H5B .  .9300 ?