#------------------------------------------------------------------------------
#$Date: 2016-01-22 07:59:08 +0100 (vie 22 de ene de 2016) $
#$Revision: 174775 $
#$URL: svn://www.crystallography.net/cod/cif/5/00/01/5000190.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_5000190
loop_
_publ_author_name
'Goedkoop, J. A.'
'MacGillavry, C. H.'
_publ_section_title
;
The crystal structure of malonic acid
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica'
_journal_page_first              125
_journal_page_last               127
_journal_paper_doi               10.1107/S0365110X57000353
_journal_volume                  10
_journal_year                    1957
_chemical_formula_moiety         'C3 H4 O4'
_chemical_formula_sum            'C3 H4 O4'
_chemical_name_systematic        'Malonic acid'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.7
_cell_angle_beta                 135.17
_cell_angle_gamma                85.17
_cell_formula_units_Z            2
_cell_length_a                   5.33
_cell_length_b                   5.14
_cell_length_c                   11.25
_cell_volume                     210.816
_diffrn_ambient_temperature      ?
_refine_ls_R_factor_gt           13.2
_refine_ls_wR_factor_gt          13.2
_cod_database_code               5000190
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.38000 0.12900 0.25000
C2 C -0.43500 0.29700 0.36100
C3 C -0.44300 0.29000 0.13400
O1 O -0.43500 0.54200 0.37100
O2 O -0.43000 0.17000 0.44900
O3 O -0.18500 0.41500 0.18500
O4 O -0.78000 0.27400 -0.01300
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
O 0.68
