#------------------------------------------------------------------------------
#$Date: 2008-04-03 11:11:48 +0100 (Thu, 03 Apr 2008) $
#$Revision: 326 $
#$URL: svn://www.crystallography.net/cod/cif/2/2101147.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_2101147
loop_
_publ_author_name
'Lehmann, A.'
'Luger, P.'
'Lehmann, C. W.'
'Ibberson, R. M.'
_publ_section_title
;
 Oxalic acid dihydrate -- an accurate low-temperature structural study
 using high-resolution neutron powder diffraction
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              344
_journal_page_last               348
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C2 D2 O4 , 2D2 O'
_chemical_formula_sum            'C2 D6 O6'
_chemical_formula_weight         126.03
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_beta                 105.97780(10)
_cell_formula_units_Z            2
_cell_length_a                   6.13661(4)
_cell_length_b                   3.475010(10)
_cell_length_c                   11.97044(2)
_cell_volume                     245.406
_exptl_crystal_density_diffrn    1.706
_[local]_cod_data_source_file    mu0311.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C -.04340(10) .0592(2) .05217(5)
O1 .08430(10) -.0562(2) .14982(6)
O2 -.21870(10) .2453(2) .03643(6)
O3 -.0490(2) .1354(2) .32050(7)
D1 .02470(10) .0216(2) .22041(7)
D2 .0745(2) .1991(2) .38656(7)
D3 -.14370(10) -.0426(3) .34872(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C C 1.5420(10)
C O1 1.2794(9)
C O2 1.2250(10)
O1 D1 1.0450(10)
O3 D2 .9590(10)
O3 D3 .9710(10)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1 C O2 126.70(7)
O1 C C 113.30(6)
O2 C C 120.00(6)
D1 O1 C 113.30(8)
D2 O3 D3 105.90(10)