#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008081.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_2008081
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  87
_journal_page_last  89
_publ_section_title
;
2-Aminopyrimidine--terephthalic acid (1:1) complex
;
loop_
_publ_author_name
  'Shyamaprosad Goswami'
  'Ajit Kumar Mahapatra'
  'Kumaresh Ghosh'
  'Gur Dayal Nigam'
  'Kandasamy Chinnakali'
  'Hoong-Kun Fun'
_chemical_formula_moiety  'C4 H5 N3 .C8 H6 O4'
_chemical_formula_sum  'C12 H11 N3 O4'
_chemical_formula_weight  261.24
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n m a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z'
  'x+1/2, -y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z'
  '-x-1/2, y-1/2, z-1/2'
_cell_length_a  13.0323(3)
_cell_length_b  23.94430(10)
_cell_length_c  3.79270(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1183.51(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.466
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.0384
_refine_ls_wR_factor_obs  0.0939
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  O1 0.79037(8) 0.39949(5) 0.0107(4) 0.0532(4) Uani d . 1 . O
  O2 0.92701(9) 0.35764(4) 0.2425(4) 0.0598(4) Uani d . 1 . O
  N1 0.69648(9) 0.29998(5) 0.0088(3) 0.0366(3) Uani d . 1 . N
  N2 0.82564(13) 0.2500 0.2775(5) 0.0411(4) Uani d S 1 . N
  C1 0.73824(14) 0.2500 0.0938(5) 0.0332(4) Uani d S 1 . C
  C2 0.60664(11) 0.29883(6) -0.1596(4) 0.0409(4) Uani d . 1 . C
  C3 0.5570(2) 0.2500 -0.2456(6) 0.0438(5) Uani d S 1 . C
  C4 0.88676(11) 0.39825(6) 0.1118(4) 0.0397(4) Uani d . 1 . C
  C5 0.94398(11) 0.45135(6) 0.0523(4) 0.0364(3) Uani d . 1 . C
  C6 0.89653(11) 0.49862(6) -0.0863(4) 0.0395(4) Uani d . 1 . C
  C7 1.04779(11) 0.45312(6) 0.1378(4) 0.0399(4) Uani d . 1 . C
  H2 0.5793(12) 0.3360(7) -0.219(5)  0.045(4) Uiso d . 1 . H
  H3 0.4887(19) 0.2500 -0.367(7)  0.053(7) Uiso d S 1 . H
  H6 0.8246(12) 0.4967(7) -0.143(5)  0.042(4) Uiso d . 1 . H
  H7 1.0803(13) 0.4200(7) 0.236(5)  0.051(5) Uiso d . 1 . H
  H1N2 0.8580(13) 0.2825(7) 0.305(5)  0.051(5) Uiso d . 1 . H
  H1O1 0.7576(18) 0.3620(11) 0.040(6)  0.096(8) Uiso d . 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 0.0387(6) 0.0382(6) 0.0826(9) -0.0015(5) -0.0087(6) 0.0071(6)
  O2 0.0487(7) 0.0394(6) 0.0913(10) -0.0038(5) -0.0174(7) 0.0177(6)
  N1 0.0327(6) 0.0340(6) 0.0431(7) 0.0018(5) 0.0031(5) 0.0002(5)
  N2 0.0355(9) 0.0336(9) 0.0544(12) 0.000 -0.0048(8) 0.000
  C1 0.0308(9) 0.0350(9) 0.0339(10) 0.000 0.0061(8) 0.000
  C2 0.0363(7) 0.0448(8) 0.0418(9) 0.0068(6) 0.0036(6) 0.0023(6)
  C3 0.0323(10) 0.0557(13) 0.0433(12) 0.000 -0.0016(9) 0.000
  C4 0.0387(7) 0.0345(7) 0.0458(9) 0.0010(6) -0.0011(7) 0.0003(6)
  C5 0.0380(7) 0.0330(7) 0.0382(8) 0.0006(6) -0.0002(6) -0.0007(6)
  C6 0.0340(7) 0.0375(7) 0.0469(9) 0.0023(6) -0.0042(7) 0.0011(6)
  C7 0.0395(8) 0.0333(7) 0.0467(9) 0.0055(6) -0.0036(7) 0.0039(6)
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 . 1.314(2) yes
  O2 C4 . 1.211(2) yes
  N1 C2 . 1.334(2) yes
  N1 C1 . 1.3536(14) yes
  N2 C1 . 1.335(3) yes
  C1 N1 7_565 1.3536(14) ?
  C2 C3 . 1.375(2) yes
  C3 C2 7_565 1.375(2) ?
  C4 C5 . 1.491(2) yes
  C5 C7 . 1.392(2) yes
  C5 C6 . 1.393(2) yes
  C6 C7 5_765 1.378(2) yes
  C7 C6 5_765 1.378(2) ?
_cod_database_code 2008081