#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008366.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_2008366
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  583
_journal_page_last  585
_publ_section_title
;
2-Aminopyrimidine-fumaric acid cocrystal
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Shyamaprosad Goswami'
  'Ajit Kumar Mahapatra'
  'Gur Dayal Nigam'
  'Kandasamy Chinnakali'
  'Hoong-Kun Fun'
  'Ibrahim Abdul Razak'
_chemical_formula_sum  'C8 H9 N3 O4'
_chemical_formula_iupac  'C4 H6 N3 + , 0.5C4 H2 O4 2- , 0.5C4 H4 O4'
_chemical_formula_weight  211.18
_symmetry_cell_setting  monoclinic
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  3.7946(2)
_cell_length_b  19.1766(7)
_cell_length_c  13.0641(6)
_cell_angle_alpha  90.00
_cell_angle_beta  96.8930(10)
_cell_angle_gamma  90.00
_cell_volume  943.77(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.486
_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 0.1905(6) 0.62910(9) 0.61390(12) 0.0539(5) Uani d . 1 . . O
  O2 0.0801(6) 0.52917(9) 0.68871(13) 0.0548(5) Uani d . 1 . . O
  O3 0.1719(6) 0.62725(8) 1.01398(12) 0.0525(5) Uani d . 1 . . O
  O4 0.2351(5) 0.60162(8) 0.85166(11) 0.0474(5) Uani d . 1 . . O
  N1 0.3200(6) 0.76552(11) 0.96641(15) 0.0416(5) Uani d . 1 . . N
  N2 0.5257(5) 0.72713(9) 0.81691(13) 0.0326(4) Uani d . 1 . . N
  N3 0.5203(6) 0.84706(10) 0.85756(14) 0.0399(4) Uani d . 1 . . N
  C1 0.4566(6) 0.77998(10) 0.88042(15) 0.0310(4) Uani d . 1 . . C
  C2 0.6686(6) 0.73995(12) 0.72887(16) 0.0373(5) Uani d . 1 . . C
  C3 0.7389(7) 0.80689(13) 0.70255(17) 0.0421(5) Uani d . 1 . . C
  C4 0.6561(7) 0.85881(12) 0.77045(18) 0.0432(5) Uani d . 1 . . C
  C5 0.1165(6) 0.56777(11) 0.60825(16) 0.0362(5) Uani d . 1 . . C
  C6 0.0602(7) 0.53191(11) 0.50632(16) 0.0384(5) Uani d . 1 . . C
  C7 0.1541(6) 0.58576(10) 0.94145(15) 0.0341(5) Uani d . 1 . . C
  C8 0.0346(6) 0.51254(10) 0.95560(15) 0.0368(5) Uani d . 1 . . C
  H1N1 0.280(9) 0.7177(18) 0.983(2) 0.065(9) Uiso d . 1 . . H
  H2N1 0.283(7) 0.8029(14) 1.012(2) 0.045(7) Uiso d . 1 . . H
  H1N2 0.454(8) 0.6830(17) 0.831(2) 0.059(8) Uiso d . 1 . . H
  H1O2 0.115(8) 0.5552(16) 0.749(2) 0.059(8) Uiso d . 1 . . H
  H2 0.709(7) 0.6988(14) 0.6898(19) 0.041(6) Uiso d . 1 . . H
  H3 0.833(8) 0.8180(16) 0.639(2) 0.055(8) Uiso d . 1 . . H
  H4 0.685(7) 0.9075(16) 0.754(2) 0.047(7) Uiso d . 1 . . H
  H6 0.115(7) 0.5596(15) 0.444(2) 0.052(8) Uiso d . 1 . . H
  H8 0.006(9) 0.4797(17) 0.892(2) 0.066(9) 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 0.0983(15) 0.0313(9) 0.0330(8) -0.0148(9) 0.0116(8) -0.0023(6)
  O2 0.1044(16) 0.0275(8) 0.0331(8) -0.0143(9) 0.0108(9) -0.0037(6)
  O3 0.0951(14) 0.0306(8) 0.0355(8) -0.0169(8) 0.0234(9) -0.0071(6)
  O4 0.0873(13) 0.0303(8) 0.0275(7) -0.0174(8) 0.0185(8) -0.0007(6)
  N1 0.0653(13) 0.0286(10) 0.0328(9) -0.0027(8) 0.0140(8) -0.0018(7)
  N2 0.0426(10) 0.0232(8) 0.0320(8) -0.0032(7) 0.0048(7) -0.0019(6)
  N3 0.0547(12) 0.0237(9) 0.0416(10) -0.0051(7) 0.0077(8) -0.0014(7)
  C1 0.0385(11) 0.0254(9) 0.0284(9) -0.0016(7) 0.0011(7) -0.0009(7)
  C2 0.0420(12) 0.0371(12) 0.0329(10) -0.0016(9) 0.0050(8) -0.0054(8)
  C3 0.0458(13) 0.0468(13) 0.0343(10) -0.0081(10) 0.0073(9) 0.0046(9)
  C4 0.0566(15) 0.0291(11) 0.0439(12) -0.0083(9) 0.0065(10) 0.0063(9)
  C5 0.0497(12) 0.0306(10) 0.0289(9) -0.0006(9) 0.0068(9) -0.0035(8)
  C6 0.0555(14) 0.0297(10) 0.0303(10) -0.0013(9) 0.0069(9) 0.0000(8)
  C7 0.0499(12) 0.0241(9) 0.0297(9) -0.0062(8) 0.0112(8) 0.0003(7)
  C8 0.0577(13) 0.0235(9) 0.0306(10) -0.0077(8) 0.0119(9) -0.0011(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
  O1 C5 . 1.209(3) yes
  O2 C5 . 1.306(3) yes
  O2 H1O2 . 0.92(3) ?
  O3 C7 . 1.233(2) yes
  O4 C7 . 1.284(2) yes
  N1 C1 . 1.322(3) yes
  N1 H1N1 . 0.96(3) ?
  N1 H2N1 . 0.95(3) ?
  N2 C2 . 1.352(3) yes
  N2 C1 . 1.355(3) yes
  N2 H1N2 . 0.91(3) ?
  N3 C4 . 1.324(3) yes
  N3 C1 . 1.349(3) yes
  C2 C3 . 1.364(3) yes
  C2 H2 . 0.96(3) ?
  C3 C4 . 1.394(3) yes
  C3 H3 . 0.96(3) ?
  C4 H4 . 0.97(3) ?
  C5 C6 . 1.491(3) yes
  C6 C6 3_566 1.310(4) yes
  C6 H6 . 1.02(3) ?
  C7 C8 . 1.494(3) yes
  C8 C8 3_567 1.311(4) yes
  C8 H8 . 1.03(3) ?
_cod_database_code 2008366