#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/12/2101221.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101221
loop_
_publ_author_name
'Gao, Q.'
'Weber, H.-P.'
'Craven, B. M.'
'McMullan, R. K.'
_publ_section_title
;
 Structure of suberic acid at 18.4, 75 and 123 K from neutron
 diffraction data
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              695
_journal_page_last               703
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C8 H14 O4'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_beta                 95.95(2)
_cell_formula_units_Z            2
_cell_length_a                   8.784(2)
_cell_length_b                   5.0721(9)
_cell_length_c                   9.889(2)
_cell_volume                     438.2(2)
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.0499
_[local]_cod_data_source_file    bk0004.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .06670(10) .0876(2) .02550(10) .0205(3)
C(2) .14500(10) .0057(2) .16360(10) .0188(3)
C(3) .27870(10) .1860(2) .21090(10) .0177(3)
C(4) .37110(10) .10000(10) .33950(10) .0165(3)
O(1) .34050(10) -.0950(2) .40460(10) .0222(4)
O(2) .48770(10) .2555(2) .37570(10) .0235(4)
H(11) .1517(3) .0842(6) -.0486(2) .0553(13)
H(12) .0279(3) .2910(4) .0304(3) .0553(12)
H(21) .0626(2) .0044(5) .2394(2) .0443(10)
H(22) .1872(2) -.1962(4) .1578(2) .0427(9)
H(31) .3595(2) .1995(5) .1335(2) .385(9)
H(32) .2405(2) .3884(4) .2268(2) .0409(9)
H(2) .5497(2) .1914(4) .4610(2) .0349(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1') C(1) 1.5150(10)
C(1) C(2) 1.5220(10)
C(2) C(3) 1.5230(10)
C(3) C(4) 1.5010(10)
C(4) O(1) 1.2250(10)
C(4) O(2) 1.3130(10)
C(1) H(11) 1.099(2)
C(1) H(12) 1.089(2)
C(2) H(21) 1.095(2)
C(2) H(22) 1.093(2)
C(3) H(31) 1.099(2)
C(3) H(32) 1.096(2)
O(2) H(2) 1.009(2)
O(1') H(2) 1.634(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(1') C(1) C(2) 113.60(10)
C(1) C(2) C(3) 112.00(10)
C(2) C(3) C(4) 114.70(10)
C(3) C(4) O(1) 123.40(10)
C(3) C(4) O(2) 113.20(10)
O(1) C(4) O(2) 123.30(10)
C(1') C(1) H(11) 108.9(2)
C(1') C(1) H(12) 109.6(2)
H(11) C(1) C(2) 108.6(2)
H(12) C(1) C(2) 109.50(10)
H(11) C(1) H(12) 106.4(2)
C(1) C(2) H(21) 110.30(10)
C(1) C(2) H(22) 109.50(10)
H(21) C(2) C(3) 109.70(10)
H(22) C(2) C(3) 108.90(10)
_cod_database_code 2101221