#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200365.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_2200365
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o428
_journal_page_last  o429
_publ_section_title
;
Redetermination of racemic tartaric acid monohydrate
;
loop_
_publ_author_name
  'Nie, Jing-Jing'
  'Xu, Duan-Jun'
  'Wu, Jing-Yun'
  'Chiang, Michael Y.'
_chemical_name_common  'Tartaric acid monohydrate'
_chemical_formula_moiety  'C4 H6 O6, H2 O'
_chemical_formula_sum  'C4 H8 O7'
_chemical_formula_weight  168.10
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  4.869(5)
_cell_length_b  8.052(5)
_cell_length_c  9.153(5)
_cell_angle_alpha  109.260(5)
_cell_angle_beta  99.862(5)
_cell_angle_gamma  96.108(5)
_cell_volume  328.6(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.699
_diffrn_ambient_temperature  293(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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  O1  .2091(3)  .4357(2)  .3708(2)  .0406(4) Uani d . 1 . O
  O2  -.0110(3)  .2696(2)  .4835(2)  .0403(5) Uani d . 1 . O
  O3  .4040(3)  .1621(2)  .19547(15)  .0307(4) Uani d . 1 . O
  O4  -.1667(3)  -.0229(2)  .14076(15)  .0340(4) Uani d . 1 . O
  O5  .1126(3)  -.2886(2)  .0393(2)  .0430(5) Uani d . 1 . O
  O6  .3946(3)  -.2208(2)  .2797(2)  .0378(4) Uani d . 1 . O
  OW  .6175(3)  .5052(2)  .1831(2)  .0450(5) Uani d . 1 . O
  C1  .1529(4)  .2952(2)  .3925(2)  .0268(4) Uani d . 1 . C
  C2  .2829(3)  .1338(2)  .3169(2)  .0260(5) Uani d . 1 . C
  C3  .0594(4)  -.0375(2)  .2524(2)  .0272(5) Uani d . 1 . C
  C4  .1918(4)  -.1979(2)  .1776(2)  .0287(5) Uani d . 1 . C
  H2  -.0691  .3666  .5268  .080 Uiso d . 1 . H
  H2C  .4305  .1231  .3964  .080 Uiso d . 1 . H
  H3  .5380  .1021  .1814  .080 Uiso d . 1 . H
  H3C  -.0136  -.0532  .3395  .080 Uiso d . 1 . H
  H4  -.1660  -.0954  .0391  .080 Uiso d . 1 . H
  H6  .4477  -.3273  .2410  .080 Uiso d . 1 . H
  H1W  .7133  .4556  .0990  .080 Uiso d . 1 . H
  H2W  .5156  .4088  .2015  .080 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  .0561(9)  .0253(7)  .0478(9)  .0146(6)  .0253(7)  .0135(6)
  O2  .0543(9)  .0266(7)  .0416(8)  .0103(6)  .0268(7)  .0051(6)
  O3  .0352(7)  .0278(7)  .0337(7)  .0128(5)  .0151(5)  .0108(5)
  O4  .0334(7)  .0343(7)  .0291(7)  .0128(5)  .0047(5)  .0034(5)
  O5  .0548(9)  .0314(8)  .0342(8)  .0158(6)  .0069(6)  -.0007(6)
  O6  .0482(8)  .0288(7)  .0372(8)  .0177(6)  .0089(6)  .0099(6)
  OW  .0588(9)  .0295(8)  .0555(10)  .0183(6)  .0282(7)  .0156(7)
  C1  .0308(9)  .0229(9)  .0232(8)  .0054(7)  .0046(7)  .0039(7)
  C2  .0306(9)  .0234(9)  .0239(8)  .0077(7)  .0060(7)  .0071(7)
  C3  .0321(9)  .0236(9)  .0269(9)  .0080(7)  .0091(7)  .0079(7)
  C4  .0343(9)  .0206(8)  .0326(10)  .0052(7)  .0119(7)  .0089(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
  O1 C1 . 1.223(2) yes
  O2 C1 . 1.296(2) yes
  O2 H2 .  .8536 ?
  O3 C2 . 1.413(2) yes
  O3 H3 .  .8545 ?
  O4 C3 . 1.411(2) yes
  O4 H4 .  .9217 ?
  O5 C4 . 1.203(2) yes
  O6 C4 . 1.311(2) yes
  O6 H6 .  .8980 ?
  OW H1W .  .9641 ?
  OW H2W .  .9535 ?
  C1 C2 . 1.516(2) yes
  C2 C3 . 1.536(3) yes
  C2 H2C .  .964 ?
  C3 C4 . 1.516(2) ?
  C3 H3C .  .965 ?