#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013151.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_2013151
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  o105
_journal_page_last  o106
_publ_section_title
;
Bis(2-aminopyridinium) maleate
;
loop_
_publ_author_name
  'B\"uy\"ukg\"ung\"or, Orhan'
  'Odaba\;so\<glu, Mustafa'
_chemical_formula_moiety  '2C5 H7 N2 + , C4 H2 O4 2-'
_chemical_formula_sum  'C14 H16 N4 O4'
_chemical_formula_weight  304.30
_chemical_melting_point  .415E-305
_symmetry_cell_setting  'Orthorhombic'
_symmetry_space_group_name_H-M  'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z'
  '-x+1/4, y+1/4, z+1/4'
  'x+3/4, -y+3/4, z+1/4'
  'x, y+1/2, z+1/2'
  '-x, -y+1/2, z+1/2'
  '-x+1/4, y+3/4, z+3/4'
  'x+3/4, -y+5/4, z+3/4'
  'x+1/2, y, z+1/2'
  '-x+1/2, -y, z+1/2'
  '-x+3/4, y+1/4, z+3/4'
  'x+5/4, -y+3/4, z+3/4'
  'x+1/2, y+1/2, z'
  '-x+1/2, -y+1/2, z'
  '-x+3/4, y+3/4, z+1/4'
  'x+5/4, -y+5/4, z+1/4'
_cell_length_a  21.756(5)
_cell_length_b  23.531(5)
_cell_length_c  5.6280(11)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  2881.2(11)
_cell_formula_units_Z  8
_cell_measurement_temperature  153(2)
_exptl_crystal_density_diffrn  1.403
_diffrn_ambient_temperature  153(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
  N1 0.20760(6) 0.10405(5) 0.4447(3) 0.0369(3) Uani d . 1 . . N
  H1 0.2184 0.1279 0.5576 0.044 Uiso calc R 1 . . H
  N2 0.10908(7) 0.10719(7) 0.5886(3) 0.0537(4) Uani d . 1 . . N
  H2A 0.1212 0.1316 0.6973 0.064 Uiso calc R 1 . . H
  H2B 0.0704 0.0963 0.5835 0.064 Uiso calc R 1 . . H
  C1 0.14878(7) 0.08687(6) 0.4336(3) 0.0378(4) Uani d . 1 . . C
  C2 0.13296(8) 0.04786(8) 0.2529(4) 0.0462(4) Uani d . 1 . . C
  H2 0.0921 0.0340 0.2423 0.055 Uiso calc R 1 . . H
  C3 0.17568(9) 0.03024(8) 0.0951(4) 0.0501(5) Uani d . 1 . . C
  H3 0.1644 0.0047 -0.0281 0.060 Uiso calc R 1 . . H
  C4 0.23675(9) 0.04951(7) 0.1121(4) 0.0495(4) Uani d . 1 . . C
  H4 0.2671 0.0372 0.0024 0.059 Uiso calc R 1 . . H
  C5 0.25099(8) 0.08613(7) 0.2892(4) 0.0421(4) Uani d . 1 . . C
  H5 0.2920 0.0995 0.3047 0.051 Uiso calc R 1 . . H
  O1 0.23854(5) 0.18379(5) 0.7565(2) 0.0413(3) Uani d . 1 . . O
  O2 0.14697(6) 0.18946(6) 0.9268(3) 0.0608(4) Uani d . 1 . . O
  C11 0.20258(7) 0.19907(6) 0.9210(3) 0.0354(3) Uani d . 1 . . C
  C12 0.22988(7) 0.22893(6) 1.1315(3) 0.0355(3) Uani d . 1 . . C
  H12 0.2167 0.2160 1.2830 0.043 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
  N1 0.0367(7) 0.0372(6) 0.0367(7) -0.0039(5) 0.0012(6) -0.0028(6)
  N2 0.0367(7) 0.0697(10) 0.0547(10) -0.0103(7) 0.0071(7) -0.0200(8)
  C1 0.0359(7) 0.0393(7) 0.0381(9) -0.0021(6) -0.0011(7) 0.0018(7)
  C2 0.0414(9) 0.0490(9) 0.0483(10) -0.0053(7) -0.0065(8) -0.0074(8)
  C3 0.0594(11) 0.0470(9) 0.0438(10) 0.0010(8) -0.0061(9) -0.0102(8)
  C4 0.0523(10) 0.0504(9) 0.0458(10) 0.0050(8) 0.0103(9) -0.0047(9)
  C5 0.0376(8) 0.0420(8) 0.0467(9) -0.0013(6) 0.0056(7) 0.0027(7)
  O1 0.0346(5) 0.0495(6) 0.0398(6) -0.0036(5) 0.0037(5) -0.0124(6)
  O2 0.0356(6) 0.0793(9) 0.0675(9) -0.0087(6) 0.0103(6) -0.0273(8)
  C11 0.0335(7) 0.0336(7) 0.0392(8) 0.0001(6) 0.0041(7) -0.0021(6)
  C12 0.0426(8) 0.0348(6) 0.0291(7) 0.0038(6) 0.0032(7) 0.0015(7)
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
  N1 C1 . 1.3434(19) Y
  N1 C5 . 1.354(2) Y
  N1 H1 . 0.8800 Y
  N2 C1 . 1.318(2) Y
  N2 H2A . 0.8800 ?
  N2 H2B . 0.8800 ?
  C1 C2 . 1.412(3) Y
  C2 C3 . 1.351(3) ?
  C2 H2 . 0.9500 ?
  C3 C4 . 1.407(3) ?
  C3 H3 . 0.9500 ?
  C4 C5 . 1.354(3) ?
  C4 H4 . 0.9500 ?
  C5 H5 . 0.9500 ?
  O1 C11 . 1.264(2) Y
  O2 C11 . 1.2310(19) Y
  C11 C12 . 1.500(2) Y
  C12 C12 14 1.323(3) Y
  C12 H12 . 0.9500 ?
_cod_database_code 2013151