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#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/11/2101148.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101148
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_paper_doi               10.1107/S0108768193011656
_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
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.0599(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.13338(6)
_cell_length_b                   3.500180(10)
_cell_length_c                   11.98334(4)
_cell_volume                     247.218(3)
_exptl_crystal_density_diffrn    1.694
_cod_data_source_file            mu0311.cif
_cod_data_source_block           mu0311b
_cod_original_cell_volume        247.218
_cod_database_code               2101148
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C -.04380(10) .0574(2) .05208(6)
O1 .08390(10) -.0569(3) .14940(7)
O2 -.21940(10) .2414(2) .03622(7)
O3 -.0482(2) .1322(3) .32053(8)
D1 .0246(2) .0177(3) .21972(8)
D2 .0741(2) .1975(3) .38616(8)
D3 -.1428(2) -.0449(3) .34836(8)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1 C O2 126.80(9)
O1 C C 113.20(7)
O2 C C 120.00(7)
D1 O1 C 113.50(9)
D2 O3 D3 106.20(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C C 1.5430(10)
C O1 1.2760(10)
C O2 1.2240(10)
O1 D1 1.0390(10)
O3 D2 .9530(10)
O3 D3 .969(2)
