#------------------------------------------------------------------------------
#$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005061.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_2005061
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first    	1520
_journal_page_last    	1523
_publ_section_title
;
(+-)-2-Oxocyclododecaneacetic Acid:  Structure and Hydrogen-Bonding Pattern of
a Large-Ring \g-Keto Acid
;
_chemical_formula_sum    	'C14 H24 O3'
_chemical_formula_weight    	240.3
_symmetry_cell_setting    	triclinic
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,-y,-z'
_symmetry_space_group_name_H-M    	'P -1'
_cell_length_a    	5.536(2)
_cell_length_b    	7.901(2)
_cell_length_c    	16.540(3)
_cell_angle_alpha    	83.98(1)
_cell_angle_beta    	82.55(2)
_cell_angle_gamma    	76.76(2)
_cell_volume    	696.1(3)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.147
_exptl_crystal_density_meas    	1.14(1)
_cell_measurement_temperature    	297
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) .4161(6) .8385(4) -.2266(2) .068(2)
O(2) .2719(6) .9988(5) -.0589(2) .073(2)
O(3) .1490(6) .7753(4) .0144(2) .072(2)
C(1) .7170(8) .7798(6) -.1306(3) .050(2)
C(2) .6065(9) .8661(6) -.2070(3) .050(2)
C(3) .7431(9) .9921(6) -.2591(3) .059(2)
C(4) .6982(9) 1.0148(7) -.3489(3) .069(2)
C(5) .8106(9) .8538(6) -.3942(3) .065(2)
C(6) 1.0964(9) .8091(6) -.4068(3) .066(2)
C(7) 1.2136(10) .6326(7) -.4401(3) .076(3)
C(8) 1.1657(10) .4769(7) -.3833(3) .074(2)
C(9) 1.2872(8) .4535(6) -.3038(3) .062(2)
C(10) 1.1454(9) .3688(6) -.2304(3) .069(2)
C(11) .9013(9) .4876(6) -.1981(3) .059(2)
C(12) .9451(8) .6330(6) -.1521(3) .056(2)
C(13) .5286(8) .7113(6) -.0687(3) .059(2)
C(14) .3047(9) .8423(8) -.0380(3) .055(2)
H(3C) -.0039 .8673 .0282 .080
H(1A) .7739 .8660 -.1058 .080
H(3A) .6899 1.1039 -.2370 .061(1)
H(3B) .9189 .9499 -.2560 .061(1)
H(4A) .7706 1.1087 -.3749 .061(1)
H(4B) .5215 1.0437 -.3521 .061(1)
H(5A) .7558 .7568 -.3636 .061(1)
H(5B) .7501 .8712 -.4470 .061(1)
H(6A) 1.1566 .8104 -.3551 .061(1)
H(6B) 1.1500 .8974 -.4446 .061(1)
H(7A) 1.3907 .6230 -.4505 .061(1)
H(7B) 1.1471 .6287 -.4905 .061(1)
H(8A) .9887 .4906 -.3697 .061(1)
H(8B) 1.2303 .3736 -.4119 .061(1)
H(9A) 1.4520 .3818 -.3129 .061(1)
H(9B) 1.2983 .5665 -.2903 .061(1)
H(10A) 1.2514 .3378 -.1872 .061(1)
H(10B) 1.1081 .2654 -.2468 .061(1)
H(11A) .8102 .5393 -.2434 .061(1)
H(11B) .8048 .4189 -.1619 .061(1)
H(12A) 1.0077 .5808 -.1018 .061(7)
H(12B) 1.0690 .6852 -.1850 .061(7)
H(13B) .6133 .6572 -.0224 .061(7)
H(13A) .4713 .6253 -.0935 .061(7)