#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008148.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_2008148
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  209
_journal_page_last  211
_publ_section_title
;
Hydrogen bonding in (2R,3R)-(+)-2,3-dimethoxybutanedioic acid [(+)-tartaric
acid dimethyl ether]
;
loop_
_publ_author_name
  'Gerkin, Roger E.'
_chemical_name_common  '(+)-tartaric acid dimethyl ether'
_chemical_formula_moiety  'C6 H10 O6 '
_chemical_formula_sum  'C6 H10 O6'
_chemical_formula_weight  178.14
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'I 2'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x, y, -z'
  '1/2+x, 1/2+y, 1/2+z'
  '1/2 -x, 1/2 +y, 1/2 -z'
_cell_length_a  7.0863(5)
_cell_length_b  4.3394(6)
_cell_length_c  13.2126(6)
_cell_angle_alpha  90
_cell_angle_beta  90.147(5)
_cell_angle_gamma  90
_cell_volume  406.29(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.456
_diffrn_ambient_temperature  296
_refine_ls_wR_factor_obs  0.056
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
  O1 -0.2195(2) 0.5812 0.87064(9) 0.0493(4) Uij ? ?
  O2 -0.0661(2) 0.2023(5) 0.79055(8) 0.0489(4) Uij ? ?
  O3 0.1805(2) 0.1393(5) 0.94821(8) 0.0354(3) Uij ? ?
  C1 -0.0846(2) 0.3751(5) 0.86120(10)
  0.0324(4) Uij ? ?
  C2 0.0534(2) 0.3872(5) 0.94990(10)
  0.0277(4) Uij ? ?
  C3 0.3411(3) 0.1911(8) 0.8863(2) 0.0614(7) Uij ? ?
  H1 -0.282(3) 0.604(7) 0.817(2) 0.084(8) Uiso ? ?
  H2 0.120(2) 0.593(5) 0.9440(10)
  0.034(5) Uiso ? ?
  H3 0.4237 0.0102 0.8888 0.0737 Uiso calc C3
  H4 0.3003 0.2268 0.8163 0.0737 Uiso calc C3
  H5 0.4099 0.3720 0.9110 0.0737 Uiso calc C3
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 0.0581(8) 0.0550(10)
  0.0351(7) 0.0128(8) -0.0234(6) 0.0037(7)
  O2 0.0495(7) 0.0690(10)
  0.0281(5) -0.0056(9) -0.0139(5) -0.0133(7)
  O3 0.0383(6) 0.0359(7) 0.0320(6) 0.0037(6) -0.0027(4) -0.0019(6)
  C1 0.0363(9) 0.0381(10) 0.0228(7) -0.0119(9) -0.0082(6) 0.0076(7)
  C2 0.0355(9) 0.0257(8) 0.0217(7) -0.0019(8) -0.0091(6) -0.0005(7)
  C3 0.0430(10)
  0.081(2) 0.0600(10)
  0.0050(10)
  0.0093(9) -0.0030(10)
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 C1 ? ? 1.315(2) yes
  O1 H1 ? ? 0.84(2) no
  O2 C1 ? ? 1.205(2) yes
  O3 C2 ? ? 1.403(2) yes
  O3 C3 ? ? 1.421(2) yes
  C1 C2 ? ? 1.525(2) yes
  C2 C2 ? 2_557 1.527(3) yes
  C2 H2 ? ? 1.01(2) no
  C3 H3 ? ? 0.980 no
  C3 H4 ? ? 0.980 no
  C3 H5 ? ? 0.980 no