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#$Date: 2025-08-21 11:10:50 +0100 (Thu, 21 Aug 2025) $
#$Revision: 301844 $
#$URL: svn://www.crystallography.net/cod/cif/5/00/02/5000204.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_5000204
loop_
_publ_author_name
'Strieter, F. J.'
'Templeton, D. H.'
'Scheuerman, R. F.'
'Sass, R. L.'
_publ_section_title
;
 The crystal structure of propionic acid
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica'
_journal_page_first              1233
_journal_page_last               1239
_journal_paper_doi               10.1107/S0365110X62003278
_journal_volume                  15
_journal_year                    1962
_chemical_formula_sum            'C3 H6 O2'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.25
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.04
_cell_length_b                   9.06
_cell_length_c                   11.0
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               5000204
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.15540 0.39880 -0.35500
C2 C 0.27170 0.31620 -0.24400
C3 C 0.41270 0.41380 -0.14290
H1 H 0.57900 0.48100 -0.17200
H2 H 0.25300 0.48600 -0.12000
H3 H -0.10500 0.37900 -0.51200
H4 H 0.07800 0.25600 -0.21000
H5 H 0.44500 0.24700 -0.27100
H6 H 0.49900 0.35600 -0.06300
O1 O -0.02210 0.31960 -0.43210
O2 O 0.22220 0.52910 -0.37420
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.20
O 0.68
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 1032