#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200094.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_2200094
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o141
_journal_page_last  o142
_publ_section_title
;
Sebacic acid
;
loop_
_publ_author_name
  'Bond, Andrew D.'
  'Edwards, Marc R.'
  'Jones, William'
_chemical_name_common  'sebacic acid'
_chemical_formula_moiety  'C10 H18 O4'
_chemical_formula_sum  'C10 H18 O4'
_chemical_formula_iupac  'C10 H18 O4'
_chemical_formula_weight  202.24
_chemical_melting_point  '406-408'
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  10.9197(7)
_cell_length_b  4.9876(6)
_cell_length_c  9.9640(10)
_cell_angle_alpha  90.00
_cell_angle_beta  92.273(6)
_cell_angle_gamma  90.00
_cell_volume  542.27(9)
_cell_formula_units_Z  2
_cell_measurement_temperature  180(2)
_exptl_crystal_density_diffrn  1.239
_diffrn_ambient_temperature  180(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  O1  .12859(9)  .4028(2)  .92528(12)  .0427(4) Uani d . 1 . . O
  O2  .01144(9)  .7593(3)  .88045(12)  .0445(4) Uani d . 1 . . O
  H1  -.042(2)  .685(6)  .959(3)  .117(9) Uiso d . 1 . . H
  C1  .10498(13)  .6043(4)  .85865(16)  .0332(4) Uani d . 1 . . C
  C2  .18124(13)  .6970(4)  .74613(16)  .0372(5) Uani d . 1 . . C
  H2A  .2144  .8767  .7691  .045 Uiso calc R 1 . . H
  H2B  .1273  .7166  .6645  .045 Uiso calc R 1 . . H
  C3  .28703(13)  .5157(3)  .71336(16)  .0365(5) Uani d . 1 . . C
  H3A  .2551  .3343  .6919  .044 Uiso calc R 1 . . H
  H3B  .3434  .5007  .7933  .044 Uiso calc R 1 . . H
  C4  .35752(14)  .6183(4)  .59603(18)  .0427(5) Uani d . 1 . . C
  H4A  .3005  .6314  .5166  .051 Uiso calc R 1 . . H
  H4B  .3870  .8017  .6174  .051 Uiso calc R 1 . . H
  C5  .46563(15)  .4497(4)  .55935(18)  .0436(5) Uani d . 1 . . C
  H5A  .4364  .2655  .5395  .052 Uiso calc R 1 . . H
  H5B  .5235  .4395  .6382  .052 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  O1  .0410(7)  .0463(9)  .0418(7)  .0036(6)  .0153(5)  .0111(6)
  O2  .0424(7)  .0477(9)  .0449(8)  .0095(6)  .0183(5)  .0105(6)
  C1  .0319(9)  .0361(11)  .0318(9)  -.0012(7)  .0053(6)  .0005(8)
  C2  .0375(8)  .0399(11)  .0350(9)  .0000(7)  .0112(7)  .0064(8)
  C3  .0340(9)  .0384(10)  .0377(10)  -.0009(7)  .0100(7)  .0048(8)
  C4  .0415(10)  .0450(12)  .0427(10)  .0048(8)  .0157(7)  .0104(9)
  C5  .0419(9)  .0451(11)  .0451(10)  .0049(8)  .0175(8)  .0104(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C1 . 1.2263(19) no
  O2 C1 . 1.3061(19) no
  O2 H1 . 1.06(3) no
  C1 C2 . 1.496(2) no
  C2 C3 . 1.513(2) no
  C2 H2A .  .9900 no
  C2 H2B .  .9900 no
  C3 C4 . 1.514(2) no
  C3 H3A .  .9900 no
  C3 H3B .  .9900 no
  C4 C5 . 1.506(2) no
  C4 H4A .  .9900 no
  C4 H4B .  .9900 no
  C5 C5 3_666 1.511(3) no
  C5 H5A .  .9900 no
  C5 H5B .  .9900 no