#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2009047.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_2009047
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1620
_journal_page_last  1623
_publ_section_title
;
Sodium hydrogen trans-glutaconate and ammonium hydrogen
  trans-glutaconate
;
loop_
_publ_author_name
  'Taka, Jun-ichiro'
  ' Kashino, Setsuo'
_chemical_formula_moiety  'NH4 +, C5 H5 O4 -'
_chemical_formula_sum  'C5 H9 N O4'
_chemical_formula_iupac  'NH4 +, C5 H5 O4 -'
_chemical_formula_weight  147.13
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'I b a m'
_symmetry_space_group_name_Hall  '-I 2 2c'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-x,y,1/2-z'
  'x,-y,1/2-z'
  '-x,-y,-z'
  'x,y,-z'
  'x,-y,1/2+z'
  '-x,y,1/2+z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2+y,-z'
  '1/2+x,1/2-y,-z'
  '1/2-x,1/2-y,1/2-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,z'
_cell_length_a  10.669(5)
_cell_length_b  18.479(6)
_cell_length_c  7.280(6)
_cell_angle_alpha  90.0
_cell_angle_beta  90.0
_cell_angle_gamma  90.0
_cell_volume  1435(2)
_cell_formula_units_Z  8
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  1.362
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_occupancy
_atom_site_type_symbol
  N1  .500  .000  .250  .037(3) Uani 1.0 N
  N2 1.000  .000  .750  .044(3) Uani 1.0 N
  O1  .6285(2)  .10440(10)
  .500  .0480(10)
  Uani 1.0 O
  O2  .8144(2)  .05060(10)
  .500  .0430(10)
  Uani 1.0 O
  O3  .6275(2)  .37880(10)
  .500  .0710(10)
  Uani 1.0 O
  O4  .8101(2)  .43510(10)
  .500  .0520(10)
  Uani 1.0 O
  C1  .8155(3)  .17670(10)
  .500  .049(3) Uani 1.0 C
  C2  .7529(3)  .24180(10)
  .500  .0460(10)
  Uani 1.0 C
  C3  .8165(4)  .30990(10)
  .500  .054(3) Uani 1.0 C
  C4  .7446(3)  .10690(10)
  .500  .0320(10)
  Uani 1.0 C
  C5  .7400(3)  .37670(10)
  .500  .0370(10)
  Uani 1.0 C
  H1  .902(3)  .1740(10)
  .500  .037(9) Uiso 1.0 H
  H2  .652(6)  .247(2)  .500  .14(3) Uiso 1.0 H
  H3  .874(3)  .309(2)  .406(5)  .110(10)
  Uiso 1.0 H
  H4O  .743(4)  .477(2)  .500  .080(10)
  Uiso 1.0 H
  H1N  .552(2)  .0290(10)
  .333(4)  .100(10)
  Uiso 1.0 H
  H2N  .952(2)  .0290(10)
  .688(5)  .100(10)
  Uiso 1.0 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
_atom_site_aniso_type_symbol
  N1  .029(2)  .043(2)  .039(3)  .0  .0  .0 N
  N2  .038(3)  .051(2)  .045(3)  .0  .0  .0 N
  O1  .0330(10)
  .0280(10)
  .082(2)  -.0022(9)  .0  .0 O
  O2  .0360(10)
  .0200(8)  .072(2)  .0014(8)  .0  .0 O
  O3  .036(2)  .0340(10)
  .143(3)  -.0020(10)
  .0  .0 O
  O4  .0360(10)
  .0201(8)  .102(2)  -.0018(8)  .0  .0 O
  C1  .037(2)  .0190(10)
  .094(3)  -.0010(10)
  .0  .0 C
  C2  .0350(10)
  .0250(10)
  .078(2)  -.0010(10)
  .0  .0 C
  C3  .047(2)  .0230(10)
  .093(3)  .0010(10)
  .0  .0 C
  C4  .033(2)  .0210(10)
  .043(2)  .0000(10)
  .0  .0 C
  C5  .035(2)  .0220(10)
  .054(2)  .0000(10)
  .0  .0 C
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
  O1 C4 . . 1.240(3) yes
  O2 C4 . . 1.280(3) yes
  O3 C5 . . 1.202(4) yes
  O4 C5 . . 1.314(3) yes
  C1 C2 . . 1.374(4) yes
  C1 C4 . . 1.496(4) yes
  C2 C3 . . 1.430(4) yes
  C3 C5 . . 1.479(4) yes
  C1 H1 . .  .92(3) no
  C2 H2 . . 1.08(6) no
  C3 H3 . .  .92(3) no
  O4 H4O . . 1.05(4) no
  N1 H1N . .  .98(2) no
  N2 H2N . .  .88(2) no
_cod_database_code 2009047