#------------------------------------------------------------------------------
#$Date: 2025-08-19 12:01:59 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301802 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/56/2105668.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_2105668
loop_
_publ_author_name
'Martin, A.'
'Pinkerton, A. A.'
_publ_section_title
;
 Charge Density Studies Using CCD Detectors: Oxalic Acid at 100 K
 Revisited
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              471
_journal_page_last               477
_journal_paper_doi               10.1107/S0108768197014596
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C2 H6 O6'
_chemical_formula_weight         126.07
_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                90.0
_cell_angle_beta                 105.7710(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   6.10240(10)
_cell_length_b                   3.49730(10)
_cell_length_c                   11.9586(2)
_cell_volume                     245.612(9)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_cod_data_source_file            fr0004.cif
_cod_data_source_block           fr0004c
_cod_original_cell_volume        245.6
_cod_database_code               2105668
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(1) -0.04510(5) 0.05877(9) 0.05206(2)
O(1) 0.08546(5) -0.05620(9) 0.15009(3)
O(2) -0.22134(5) 0.24268(8) 0.03626(3)
O(3) -0.45123(5) 0.63146(10) 0.17850(3)
H(1) 0.02339 0.02171 0.22280
H(2) -0.57832 0.69677 0.11269
H(3) -0.35811 0.45457 0.14954
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 61373
