#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010242.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_2010242
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  2079
_journal_page_last  2082
_publ_section_title
;
T {\bf Molecular Co-Crystals of Carboxylic Acids 18
1:1 Adduct of 1,3,5-Trinitrobenzene with 4-Aminobenzoic Acid}
;
loop_
_publ_author_name
  'Lynch, D.E.'
  'Smith, G.'
  'Byriel, K.A.'
  'Kennard, C.H.L.'
_chemical_formula_sum  'C13 H10 N4 O8'
_chemical_formula_weight  350.2
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,1/2+z'
  '-x,-y,-z'
  '-x,y,1/2-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,1/2-z'
_cell_length_a  22.460(10)
_cell_length_b  10.0510(10)
_cell_length_c  13.096(6)
_cell_angle_alpha  90
_cell_angle_beta  90.65(3)
_cell_angle_gamma  90
_cell_volume  2955(2)
_cell_formula_units_Z  8
_cell_measurement_temperature  297
_exptl_crystal_density_diffrn  1.574
_refine_ls_R_factor_obs  0.049
_refine_ls_wR_factor_obs  0.043
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  C(1A) .1287(4) .2089(8) .0692(6) .094(4)
  N(1A) .1777(3) .2332(9) .1427(6) .118(4)
  O(11A) .2281(2) .2264(9) .1139(4) .174(4)
  O(12A) .1634(2) .2592(7) .2302(4) .148(3)
  C(2A) .0708(4) .2163(9) .0996(6) .105(4)
  C(3A) .0265(4) .1872(9) .0285(8) .104(5)
  N(3A) -.0363(4) .1917(10) .0649(7) .138(5)
  O(31A) -.0441(3) .2435(12) .1469(5) .239(6)
  O(32A) -.0731(2) .1521(8) .0036(6) .171(4)
  C(4A) .0392(4) .1541(9) -.0691(7) .113(4)
  C(5A) .0976(4) .1460(8) -.0974(7) .105(4)
  N(5A) .1112(4) .1035(10) -.2014(6) .139(4)
  O(51A) .0698(3) .0734(8) -.2573(5) .212(4)
  O(52A) .1631(3) .0983(3) -.2242(4) .158(3)
  C(6A) .1431(3) .1743(8) -.0291(7) .107(4)
  C(1B) .3722(4) .0682(8) .3833(6) .101(4)
  C(11B) .4265(3) .0693(9) .3232(7) .114(4)
  O(10B) .4261(2) .0843(7) .2293(3) .142(3)
  O(11B) .4743(2) .0554(6) .3755(3) .135(2)
  C(2B) .3715(3) .0491(8) .4880(7) .108(4)
  C(3B) .3196(5) .0528(9) .5417(5) .123(4)
  C(4B) .2658(4) .0831(9) .4927(8) .125(5)
  N(4B) .2145(3) .0835(8) .5465(5) .162(4)
  C(5B) .2668(4) .0975(10) .3887(7) .143(5)
  C(6B) .3181(4) .0935(9) .3361(5) .123(4)
  H(2A) .061 .241 .166 0.05
  H(4A) .009 .138 -.117 0.05
  H(6A) .183 .169 -.050 0.05
  H(11B) .505 .059 .346 0.05
  H(2B) .407 .030 .524 0.05
  H(3B) .319 .041 .613 0.05
  H(41B) .180 .096 .517 0.05
  H(42B) .215 .072 .612 0.05
  H(5B) .231 .116 .353 0.05
  H(6B) .316 .106 .265 0.05
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  N(1A) C(1A) . . 1.470(10)
  yes
  C(6A) C(1A) . . 1.380(10)
  yes
  O(12A) N(1A) . . 1.220(10)
  yes
  N(3A) C(3A) . . 1.490(10)
  yes
  O(31A) N(3A) . . 1.210(10)
  yes
  C(5A) C(4A) . . 1.370(10)
  yes
  C(6A) C(5A) . . 1.380(10)
  yes
  O(52A) N(5A) . . 1.210(10)
  yes
  C(2B) C(1B) . . 1.380(10)
  yes
  O(10B) C(11B) . . 1.240(10)
  yes
  C(3B) C(2B) . . 1.370(10)
  yes
  N(4B) C(4B) . . 1.360(10)
  yes
  C(6B) C(5B) . . 1.350(10)
  yes
  C(2A) C(1A) . . 1.370(10)
  yes
  O(11A) N(1A) . . 1.200(10)
  yes
  C(3A) C(2A) . . 1.390(10)
  yes
  C(4A) C(3A) . . 1.350(10)
  yes
  O(32A) N(3A) . . 1.210(10)
  yes
  N(5A) C(5A) . . 1.460(10)
  yes
  O(51A) N(5A) . . 1.210(10)
  yes
  C(11B) C(1B) . . 1.460(10)
  yes
  C(6B) C(1B) . . 1.380(10)
  yes
  O(11B) C(11B) . . 1.280(10)
  yes
  C(4B) C(3B) . . 1.400(10)
  yes
  C(5B) C(4B) . . 1.370(10)
  yes