#------------------------------------------------------------------------------
#$Date: 2009-11-16 02:43:51 +0100 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2009046.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_2009046
_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
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Taka, Jun-ichiro'
  ' Kashino, Setsuo'
_chemical_formula_moiety  'Na +, C5 H5 O4 -'
_chemical_formula_sum  'C5 H5 Na O4'
_chemical_formula_iupac  'Na +, C5 H5 O4 -'
_chemical_formula_weight  152.082
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2+x,1/2-y,1/2+z'
_cell_length_a  5.290(4)
_cell_length_b  18.214(6)
_cell_length_c  6.781(3)
_cell_angle_alpha  90.0
_cell_angle_beta  111.66(4)
_cell_angle_gamma  90.0
_cell_volume  607.20(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  1.664
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_type_symbol
  Na1  .7290(3)  .54759(8)  .2475(2)  .0350(8) Uani Na
  O1  .4880(5)  .16210(10)
  .1783(4)  .0340(10)
  Uani O
  O2  .1182(5)  .10660(10)
  .1818(5)  .0390(10)
  Uani O
  O3  .3824(5)  .44920(10)
  .1384(4)  .0350(10)
  Uani O
  O4  .1560(5)  .48860(10)
  .3367(4)  .0320(10)
  Uani O
  C1  .1238(9)  .2326(2)  .2109(7)  .034(3) Uani C
  C2  .2192(7)  .3005(2)  .1916(5)  .0270(10)
  Uani C
  C3  .0848(8)  .3667(2)  .2204(7)  .0320(10)
  Uani C
  C4  .2640(7)  .1648(2)  .1874(5)  .0270(10)
  Uani C
  C5  .2228(7)  .4390(2)  .2301(5)  .0240(10)
  Uani C
  H1  -.040(10)
  .227(2)  .226(8)  .080(10)
  Uiso H
  H2  .382(8)  .305(2)  .159(6)  .050(10)
  Uiso H
  H31  .011(8)  .363(2)  .331(6)  .040(10)
  Uiso H
  H32  -.100(10)
  .376(3)  .090(10)
  .110(10)
  Uiso H
  H2O  .201(8)  .066(2)  .167(7)  .050(10)
  Uiso 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
  Na1  .0299(8)  .0314(8)  .0500(10)
  -.0004(7)  .0219(7)  -.0046(7) N
  O1  .0330(10)
  .0280(10)
  .051(2)  -.0040(10)
  .0240(10)
  -.0030(10)
  O
  O2  .0360(10)
  .0150(10)
  .077(2)  .0010(10)
  .032(2)  .0000(10)
  O
  O3  .045(2)  .0320(10)
  .043(2)  -.0070(10)
  .0300(10)
  -.0050(10)
  O
  O4  .0340(10)
  .0160(10)
  .053(2)  -.0010(10)
  .0240(10)
  -.0060(10)
  O
  C1  .031(2)  .026(2)  .042(2)  -.001(2)  .009(2)  .000(2) C
  C2  .028(2)  .025(2)  .026(2)  -.005(2)  .010(2)  -.0040(10)
  C
  C3  .042(2)  .019(2)  .041(2)  -.006(2)  .026(2)  -.008(2) C
  C4  .032(2)  .021(2)  .027(2)  -.002(2)  .012(2)  -.001(2) C
  C5  .026(2)  .020(2)  .026(2)  .0000(10)
  .010(2)  .0000(10)
  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
  Na1 O2 . 2_555 2.326(3) yes
  Na1 O4 . 1_655 2.370(3) yes
  Na1 O3 . 3_665 2.462(3) yes
  Na1 O3 . . 2.474(3) yes
  Na1 O1 . 2_655 2.507(3) yes
  Na1 O4 . 3_666 2.736(3) yes
  O1 C4 . . 1.210(4) yes
  O2 C4 . . 1.303(4) yes
  O3 C5 . . 1.234(4) yes
  O4 C5 . . 1.286(4) yes
  C1 C2 . . 1.360(5) yes
  C1 C4 . . 1.479(5) yes
  C2 C3 . . 1.450(5) yes
  C3 C5 . . 1.495(5) yes
  C1 H1 . .  .90(5) no
  C2 H2 . .  .97(4) no
  C3 H31 . .  .96(4) no
  C3 H32 . . 1.07(6) no
  O2 H2O . .  .88(4) no