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#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/00/00/5000081.cif $
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#
# 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_5000081
loop_
_publ_author_name
'Ernst, J.'
'Sheldrick, W. S.'
'Fuhrhop, J.-H.'
_publ_section_title
;
 Die Strukturen der essentiellen unges\"attigten Fetts\"auren,
 Kristallstruktur der Linols\"aure sowie Hinweise auf die
 Kristallstrukturen der \a-Linolens\"aure und der Arachidons\"aure / 
 The Structures of the Essential Unsaturated Fatty Acids. Crystal Structure
 of Linoleic Acid and Evidence for the Crystal Structures of \a-Linolenic
 Acid and Arachidonic Acid
;
_journal_issue                   5
_journal_name_full               'Zeitschrift f\"ur Naturforschung B'
_journal_page_first              706
_journal_page_last               711
_journal_paper_doi               10.1515/znb-1979-0512
_journal_volume                  34
_journal_year                    1979
_chemical_formula_sum            'C18 H32 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                 109.38(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   42.98(3)
_cell_length_b                   4.632(3)
_cell_length_c                   9.377(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               5000081
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
O1 O 0.03670 -0.07940 0.98210
O2 O 0.00420 0.29780 0.88720
C1 C 0.03090 0.15120 0.91140
C2 C 0.05490 0.28640 0.84480
C3 C 0.08090 0.08100 0.82060
C4 C 0.10690 0.25520 0.77860
C5 C 0.13260 0.06440 0.74720
C6 C 0.15850 0.24260 0.70640
C7 C 0.18500 0.06270 0.67480
C8 C 0.21000 0.24480 0.63220
C9 C 0.23570 0.06420 0.59450
C10 C 0.26800 0.06790 0.66440
C11 C 0.28720 0.25840 0.79390
C12 C 0.30670 0.06400 0.92430
C13 C 0.33870 0.06100 0.99570
C14 C 0.36370 0.24500 0.95650
C15 C 0.38930 0.04910 0.91850
C16 C 0.41630 0.23170 0.88780
C17 C 0.44160 0.03690 0.84880
C18 C 0.46950 0.21100 0.82200
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
O 0.68