#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202396.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_2202396
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1869
_journal_page_last  o1871
_publ_section_title
;
Imidazolium hydrogen tartronate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/a'
loop_
_publ_author_name
  'Takeo Fukunaga'
  'Hiroyuki Ishida'
_chemical_formula_moiety  'C3 H5 N2 1+, C3 H3 O5 1- '
_chemical_formula_sum            'C6 H8 N2 O5'
_[local]_cod_chemical_formula_sum_orig 'C6 H8 N2 O5 '
_chemical_formula_weight  188.14
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '1/2-x,1/2+y,  -z'
  '  -x,  -y,  -z'
  '1/2+x,1/2-y,  +z'
_cell_length_a  8.5516(15)
_cell_length_b  10.2077(17)
_cell_length_c  9.392(3)
_cell_angle_alpha  90
_cell_angle_beta  91.64(2)
_cell_angle_gamma  90
_cell_volume  819.6(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  1.525
_diffrn_ambient_temperature  298
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_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
  O1 0.59735(10) 0.28719(8) 0.24917(9) 0.0351(2) Uani d ? . 1.000
  O2 0.43495(10) 0.06705(8) 0.21603(8) 0.0364(2) Uani d ? . 1.000
  O3 0.34469(10) 0.12441(7) -0.00186(7) 0.03182(19) Uani d ? . 1.000
  O4 0.31606(10) 0.41559(8) 0.00493(7) 0.0355(2) Uani d ? . 1.000
  O5 0.34176(11) 0.43865(8) 0.23900(8) 0.0378(2) Uani d ? . 1.000
  N1 0.37412(14) 0.34483(11) 0.50833(10) 0.0396(3) Uani d ? . 1.000
  N2 0.35097(14) 0.31784(11) 0.73300(10) 0.0397(3) Uani d ? . 1.000
  C1 0.34872(16) 0.40520(12) 0.62979(12) 0.0388(3) Uani d ? . 1.000
  C2 0.3781(3) 0.19715(14) 0.67617(14) 0.0563(4) Uani d ? . 1.000
  C3 0.3926(2) 0.21421(13) 0.53549(14) 0.0547(4) Uani d ? . 1.000
  C4 0.50116(11) 0.27806(9) 0.12526(10) 0.0243(2) Uani d ? . 1.000
  C5 0.42193(11) 0.14398(9) 0.11786(10) 0.0244(2) Uani d ? . 1.000
  C6 0.37693(11) 0.38707(9) 0.12497(9) 0.0236(2) Uani d ? . 1.000
  H1 0.378(2) 0.3793(17) 0.4202(16) 0.059(5) Uiso d ? . 1.000
  H2 0.329(2) 0.4929(18) 0.6482(14) 0.054(5) Uiso d ? . 1.000
  H3 0.335(2) 0.333(2) 0.8282(19) 0.072(5) Uiso d ? . 1.000
  H4 0.380(3) 0.116(2) 0.7324(19) 0.081(6) Uiso d ? . 1.000
  H5 0.414(2) 0.1576(18) 0.4577(17) 0.063(5) Uiso d ? . 1.000
  H6 0.5608(16) 0.2867(13) 0.0383(14) 0.029(3) Uiso d ? . 1.000
  H7 0.616(2) 0.208(2) 0.2794(19) 0.074(6) Uiso d ? . 1.000
  H8 0.300(2) 0.0466(17) -0.0009(15) 0.052(4) Uiso d ? . 1.000
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 0.0334(4) 0.0333(4) 0.0377(4) 0.0012(3) -0.0137(3) -0.0020(3)
  O2 0.0468(5) 0.0279(4) 0.0341(4) 0.0025(3) -0.0050(3) 0.0071(3)
  O3 0.0440(5) 0.0261(4) 0.0251(3) -0.0073(3) -0.0032(3) -0.0019(3)
  O4 0.0534(5) 0.0317(4) 0.0210(3) 0.0143(3) -0.0066(3) -0.0006(3)
  O5 0.0505(5) 0.0414(4) 0.0217(3) 0.0169(4) 0.0002(3) -0.0024(3)
  N1 0.0550(6) 0.0413(5) 0.0224(4) -0.0055(5) -0.0011(4) 0.0025(4)
  N2 0.0560(6) 0.0423(5) 0.0210(4) 0.0017(5) 0.0019(4) -0.0023(4)
  C1 0.0499(7) 0.0359(6) 0.0305(5) 0.0008(5) -0.0019(5) -0.0013(4)
  C2 0.0999(13) 0.0369(6) 0.0326(6) 0.0043(7) 0.0140(7) 0.0045(5)
  C3 0.0977(13) 0.0368(6) 0.0303(6) -0.0043(7) 0.0150(7) -0.0051(5)
  C4 0.0247(4) 0.0241(4) 0.0241(4) 0.0000(3) -0.0013(3) -0.0009(3)
  C5 0.0256(4) 0.0224(4) 0.0252(4) 0.0035(3) 0.0021(3) -0.0022(3)
  C6 0.0286(4) 0.0207(4) 0.0215(4) -0.0005(3) -0.0010(3) 0.0016(3)
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 . . 1.4089(12) yes
  O1 H7 . . 0.87(2) no
  O2 C5 . . 1.2138(12) yes
  O3 C5 . . 1.3031(12) yes
  O3 H8 . . 0.883(18) no
  O4 C6 . . 1.2622(12) yes
  O5 C6 . . 1.2383(12) yes
  N1 C1 . . 1.3200(15) yes
  N1 C3 . . 1.3659(18) yes
  N1 H1 . . 0.901(15) no
  N2 C1 . . 1.3169(15) yes
  N2 C2 . . 1.3651(18) yes
  N2 H3 . . 0.920(18) no
  C1 H2 . . 0.927(18) no
  C2 C3 . . 1.3420(18) yes
  C2 H4 . . 0.98(2) no
  C3 H5 . . 0.953(17) no
  C4 C5 . . 1.5279(13) yes
  C4 C6 . . 1.5384(13) yes
  C4 H6 . . 0.980(13) no
_cod_database_code 2202396