#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008266.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_2008266
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  399
_journal_page_last  401
_publ_section_title
;
2-Aminopyrimidine and p-phenylenediacetic acid (1:1) co-crystal
;
loop_
_publ_author_name
  'Kandasamy Chinnakali'
  'Hoong-Kun Fun'
  'Shyamaprasad Goswami'
  'Ajit Kumar Mahapatra'
  'Gur Dayal Nigam'
_chemical_formula_sum  'C14 H15 N3 O4'
_chemical_formula_iupac  'C4 H5 N3 , C10 H10 O4'
_chemical_formula_weight  289.29
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y+1/2, z+1/2'
  '-x, y, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y-1/2, -z-1/2'
  'x, -y, z-1/2'
  '-x-1/2, y-1/2, z'
_cell_length_a  4.56860(10)
_cell_length_b  15.7687(2)
_cell_length_c  20.1621(4)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1452.50(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.323
_diffrn_ambient_temperature  293(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 0.1400(3) 0.35048(8) 0.64565(7) 0.0956(5) Uani d . 1 . . O
  O2 0.0011(4) 0.22373(9) 0.61149(8) 0.0961(5) Uani d . 1 . . O
  N1 0.3388(4) 0.15077(9) 0.70366(7) 0.0756(5) Uani d . 1 . . N
  N2 0.5000 0.27532(15) 0.7500 0.0903(8) Uani d S 1 . . N
  C1 -0.0970(4) 0.42296(11) 0.52668(9) 0.0692(5) Uani d . 1 . . C
  C2 -0.1812(5) 0.49945(14) 0.55305(11) 0.0881(6) Uani d . 1 . . C
  C3 0.0850(5) 0.42488(13) 0.47323(10) 0.0867(6) Uani d . 1 . . C
  C4 -0.1966(6) 0.33973(16) 0.55521(14) 0.0929(7) Uani d . 1 . . C
  C5 -0.0014(4) 0.30613(12) 0.60887(9) 0.0718(5) Uani d . 1 . . C
  C6 0.5000 0.19082(16) 0.7500 0.0680(6) Uani d S 1 . . C
  C7 0.3460(5) 0.06616(13) 0.70459(10) 0.0864(6) Uani d . 1 . . C
  C8 0.5000 0.0207(2) 0.7500 0.0928(9) Uani d S 1 . . C
  H1O2 0.132(6) 0.2014(15) 0.6486(14) 0.132(9) Uiso d . 1 . . H
  H1N2 0.389(4) 0.3021(13) 0.7193(10) 0.097(7) Uiso d . 1 . . H
  H2 -0.310(6) 0.4980(14) 0.5898(13) 0.122(8) Uiso d . 1 . . H
  H3 0.144(5) 0.3727(16) 0.4530(13) 0.121(8) Uiso d . 1 . . H
  H4A -0.228(6) 0.2977(17) 0.5228(13) 0.131(9) Uiso d . 1 . . H
  H4B -0.383(7) 0.3524(17) 0.5791(12) 0.131(10) Uiso d . 1 . . H
  H7 0.231(5) 0.0396(13) 0.6693(10) 0.096(6) Uiso d . 1 . . H
  H8 0.5000 -0.040(2) 0.7500 0.120(11) Uiso d S 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 0.1278(12) 0.0712(8) 0.0876(9) -0.0086(8) -0.0370(9) 0.0024(6)
  O2 0.1231(12) 0.0695(9) 0.0957(10) -0.0092(7) -0.0344(9) -0.0032(7)
  N1 0.0950(11) 0.0673(9) 0.0645(8) -0.0075(8) -0.0054(8) -0.0004(6)
  N2 0.133(2) 0.0651(14) 0.0730(14) 0.000 -0.0311(15) 0.000
  C1 0.0645(9) 0.0733(11) 0.0698(10) 0.0055(8) -0.0183(8) -0.0033(8)
  C2 0.0928(14) 0.0935(15) 0.0781(12) 0.0194(12) 0.0162(11) -0.0026(10)
  C3 0.1071(15) 0.0711(13) 0.0820(12) 0.0234(11) 0.0027(11) -0.0143(10)
  C4 0.0862(16) 0.0888(15) 0.1037(16) -0.0126(12) -0.0293(13) 0.0106(12)
  C5 0.0753(11) 0.0713(11) 0.0689(10) -0.0091(9) -0.0038(9) 0.0003(8)
  C6 0.0843(16) 0.0660(14) 0.0537(12) 0.000 0.0034(11) 0.000
  C7 0.1063(16) 0.0715(12) 0.0816(13) -0.0127(11) -0.0050(12) -0.0056(10)
  C8 0.120(3) 0.0634(16) 0.095(2) 0.000 -0.0102(18) 0.000
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 C5 . 1.207(2) yes
  O2 C5 . 1.300(2) yes
  N1 C7 . 1.335(2) yes
  N1 C6 . 1.3469(18) yes
  N2 C6 . 1.333(3) yes
  C1 C3 . 1.361(3) ?
  C1 C2 . 1.373(3) ?
  C1 C4 . 1.504(3) ?
  C2 C3 5_566 1.378(3) ?
  C3 C2 5_566 1.378(3) ?
  C4 C5 . 1.499(3) ?
  C6 N1 3_656 1.3469(18) ?
  C7 C8 . 1.359(3) ?
  C8 C7 3_656 1.359(3) ?
_cod_database_code 2008266