#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008472.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_2008472
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  740
_journal_page_last  742
_publ_section_title
;
Barium L-tartrate
;
loop_
_publ_author_name
  "Gonz\'alez-Silgo, Cristina"
  "Gonz\'alez-Platas, Javier"
  "Ruiz-P\'erez, Catalina"
  "L\'opez, Trinidad"
  'Torres, Manuel'
_chemical_formula_moiety  'Ba 2+, C4 H4 O6 2-'
_chemical_formula_sum  'C4 H4 Ba O6'
_chemical_formula_weight  285.41
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
_cell_length_a  8.181(2)
_cell_length_b  9.036(2)
_cell_length_c  8.3920(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  620.4(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  3.056
_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_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
  Ba  .65940(2)  .484455(19)  .52979(2)  .01066(7) Uani d . 1 . . Ba
  O1  .4263(3)  .0930(3)  .6694(3)  .0169(5) Uani d . 1 . . O
  O2  .6038(3)  .1803(3)  .4910(3)  .0158(5) Uani d . 1 . . O
  O3  .6586(3)  -.0148(3)  .8572(3)  .0154(4) Uani d . 1 . . O
  H3O  .7314  -.0119  .9243  .023 Uiso calc R 1 . . H
  O4  .7191(3)  .3094(3)  .8091(3)  .0126(4) Uani d . 1 . . O
  H4O  .6506  .2755  .8703  .019 Uiso calc R 1 . . H
  O5 1.0697(3)  .0725(3)  .7958(3)  .0186(5) Uani d . 1 . . O
  O6  .9864(4)  .2389(3)  .9770(4)  .0254(6) Uani d . 1 . . O
  C1  .5669(4)  .1118(4)  .6172(4)  .0117(6) Uani d . 1 . . C
  C2  .7132(4)  .0550(4)  .7155(4)  .0116(6) Uani d . 1 . . C
  H2  .7762  -.0157  .6517  .014 Uiso calc R 1 . . H
  C3  .8180(4)  .1924(4)  .7490(4)  .0097(5) Uani d . 1 . . C
  H3  .8582  .2260  .6451  .012 Uiso calc R 1 . . H
  C4  .9700(4)  .1648(4)  .8509(4)  .0126(6) Uani d . 1 . . C
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
  Ba  .01050(9)  .01091(9)  .01057(9)  .00016(6)  .00065(6)  .00103(6)
  O1  .0089(11)  .0255(14)  .0163(12)  -.0019(9)  -.0015(9)  .0013(10)
  O2  .0172(11)  .0182(11)  .0121(12)  .0004(9)  -.0024(9)  .0028(9)
  O3  .0151(10)  .0176(11)  .0134(9)  .0014(12)  -.0012(8)  .0055(8)
  O4  .0109(10)  .0117(11)  .0151(11)  .0007(9)  .0015(9)  .0000(8)
  O5  .0134(11)  .0230(13)  .0194(12)  .0052(10)  -.0010(9)  .0005(11)
  O6  .0250(14)  .0266(13)  .0247(13)  .0090(11)  -.0141(13)  -.0099(12)
  C1  .0121(14)  .0144(14)  .0086(13)  -.0006(11)  -.0017(10)  -.0016(11)
  C2  .0086(12)  .0140(14)  .0122(13)  -.0003(11)  -.0006(10)  -.0010(11)
  C3  .0060(12)  .0115(13)  .0114(12)  .0012(10)  -.0003(10)  -.0009(10)
  C4  .0094(13)  .0129(14)  .0154(13)  -.0010(12)  -.0039(12)  .0017(11)
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
  Ba O3 4_656 2.769(3) yes
  Ba O5 4_756 2.773(3) yes
  Ba O1 4_656 2.798(3) yes
  Ba O6 2_664 2.805(3) yes
  Ba O2 . 2.805(3) yes
  Ba O4 2_664 2.809(3) yes
  Ba O1 3_556 2.837(3) yes
  Ba O4 . 2.870(3) yes
  Ba O5 3_456 2.876(3) yes
  Ba Ba 2_665 4.4590(5) yes
  Ba Ba 2_664 4.4590(5) ?
  O1 C1 . 1.243(4) ?
  O1 Ba 4_646 2.798(3) ?
  O1 Ba 3_456 2.837(3) ?
  O2 C1 . 1.263(4) ?
  O3 C2 . 1.418(4) ?
  O3 Ba 4_646 2.769(3) ?
  O3 H3O .  .8200 ?
  O4 C3 . 1.423(4) ?
  O4 Ba 2_665 2.809(3) ?
  O4 H4O .  .8200 ?
  O5 C4 . 1.255(5) ?
  O5 Ba 4_746 2.773(3) ?
  O5 Ba 3_556 2.876(3) ?
  O6 C4 . 1.259(4) ?
  O6 Ba 2_665 2.805(3) ?
  C1 C2 . 1.542(5) ?
  C2 C3 . 1.535(5) ?
  C2 H2 .  .9800 ?
  C3 C4 . 1.529(4) ?
  C3 H3 .  .9800 ?