#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/23/2012339.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_2012339
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1349
_journal_page_last  1351
_publ_section_title
;
Ammonium hydrogen tartronate at 240 and 20 K
;
_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
  'Moritani, Yoshimitsu'
  'Fukunaga, Takeo'
  'Ishida, Hiroyuki'
  'Kashino, Setsuo'
_chemical_name_common  ' Ammonium Hydrgen Tartronate '
_chemical_formula_moiety  'N H4 1+, C3 H3 O5 1-'
_chemical_formula_sum  'C3 H7 N O5'
_chemical_formula_iupac  'N H4 1+, C3 H3 O5 1-'
_chemical_formula_weight  137.10
_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  4.2418(7)
_cell_length_b  9.0258(12)
_cell_length_c  14.217(3)
_cell_angle_alpha  90.00
_cell_angle_beta  94.335(15)
_cell_angle_gamma  90.00
_cell_volume  542.76(16)
_cell_formula_units_Z  4
_cell_measurement_temperature  20
_exptl_crystal_density_diffrn  1.678
_diffrn_ambient_temperature  20
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  .64234(16)  .29303(8)  .56170(5)  .00692(13) Uani d . 1 . . O
  O2  .26543(15)  .52342(7)  .58982(4)  .00690(13) Uani d . 1 . . O
  O3  .17058(16)  .44755(7)  .73593(4)  .00608(13) Uani d . 1 . . O
  O4  .27449(16)  .06407(7)  .59768(4)  .00702(13) Uani d . 1 . . O
  O5  .21690(16)  .14304(7)  .74550(4)  .00650(13) Uani d . 1 . . O
  N1  .1103(2)  .19626(9)  .41561(6)  .00724(14) Uani d . 1 . . N
  C1  .5041(2)  .29761(9)  .64857(6)  .00478(14) Uani d . 1 . . C
  C2  .2940(2)  .43537(9)  .65696(6)  .00481(15) Uani d . 1 . . C
  C3  .31649(19)  .15494(9)  .66179(6)  .00459(14) Uani d . 1 . . C
  H1  .663(3)  .2995(15)  .7050(10)  .009(3) Uiso d . 1 . . H
  H2  .626(4)  .371(2)  .5364(12)  .031(5) Uiso d . 1 . . H
  H3A  .078(7)  .074(4)  .7507(19)  .018(7) Uiso d P  .55 . . H
  H3B  .035(9)  .512(5)  .735(2)  .020(9) Uiso d P  .45 . . H
  H4  .250(4)  .1867(18)  .4634(11)  .023(4) Uiso d . 1 . . H
  H5  .000(4)  .2813(18)  .4210(11)  .023(4) Uiso d . 1 . . H
  H6  .194(4)  .2000(18)  .3615(13)  .027(4) Uiso d . 1 . . H
  H7  -.020(4)  .1213(19)  .4130(11)  .022(4) 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  .0100(3)  .0058(3)  .0055(3)  .0008(2)  .0044(2)  .0010(2)
  O2  .0097(3)  .0060(3)  .0051(3)  .0010(2)  .0015(2)  .0015(2)
  O3  .0086(3)  .0054(3)  .0045(3)  .0009(2)  .0026(2)  -.0002(2)
  O4  .0102(3)  .0060(3)  .0048(3)  -.0010(2)  .0005(2)  -.0010(2)
  O5  .0091(3)  .0063(3)  .0044(3)  -.0015(2)  .0026(2)  .0001(2)
  N1  .0094(3)  .0071(3)  .0052(3)  -.0003(3)  .0008(3)  .0001(2)
  C1  .0058(3)  .0051(3)  .0038(3)  -.0001(3)  .0020(2)  .0005(3)
  C2  .0054(3)  .0047(3)  .0043(3)  -.0007(3)  .0004(3)  -.0010(3)
  C3  .0045(3)  .0043(3)  .0048(3)  .0008(3)  .0000(2)  .0009(3)
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 C1 . 1.4072(11) yes
  O1 H2 .  .790(19) no
  O2 C2 . 1.2410(10) yes
  O3 C2 . 1.2788(11) yes
  O3 H3B .  .82(4) no
  O4 C3 . 1.2291(10) yes
  O5 C3 . 1.2971(11) yes
  O5 H3A .  .86(3) no
  C1 C3 . 1.5329(12) yes
  C1 C2 . 1.5399(12) yes
  C1 H1 . 1.008(14) no
  N1 H4 .  .870(16) no
  N1 H5 .  .906(17) no
  N1 H6 .  .872(19) no
  N1 H7 .  .874(17) no
_cod_database_code 2012339