#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008349.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_2008349
loop_
_publ_author_name
'Lalancette, Roger A.'
'Brunskill, Andrew P. J.'
'Thompson, Hugh W.'
_publ_section_title
;
(+-)-1-Indanone-2-acetic and -2-propionic acids: catemeric versus dimeric
hydrogen bonding in homologous \g- and \d-keto acids
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              568
_journal_page_last               572
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C12 H12 O3'
_chemical_formula_sum            'C12 H12 O3'
_chemical_formula_weight         204.22
_chemical_melting_point          381
_chemical_name_common
;
(+-)-1-Indanone-2-propionic Acid
;
_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                90.00
_cell_angle_beta                 96.200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0930(10)
_cell_length_b                   8.3260(10)
_cell_length_c                   15.614(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1046.0(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      1.290(10)
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2008349
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'
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 0.4179(2) 0.3539(2) 0.36309(10) 0.0939(6) Uani d . 1 . . O
O2 0.0882(2) 0.06141(18) 0.09541(10) 0.0846(5) Uani d . 1 . . O
O3 0.0510(2) 0.20155(19) -0.02626(9) 0.0848(6) Uani d . 1 . . O
C1 0.3653(3) 0.4706(2) 0.32213(13) 0.0625(5) Uani d . 1 . . C
C2 0.3212(3) 0.4752(2) 0.22508(13) 0.0574(5) Uani d . 1 . . C
C3 0.2314(3) 0.6362(2) 0.20701(13) 0.0623(5) Uani d . 1 . . C
C3A 0.2646(2) 0.7288(2) 0.28985(12) 0.0513(5) Uani d . 1 . . C
C4 0.2313(3) 0.8881(2) 0.30596(13) 0.0610(5) Uani d . 1 . . C
C5 0.2693(3) 0.9473(3) 0.38812(15) 0.0702(6) Uani d . 1 . . C
C6 0.3390(3) 0.8497(3) 0.45402(14) 0.0738(6) Uani d . 1 . . C
C7A 0.3359(2) 0.6323(2) 0.35591(12) 0.0536(5) Uani d . 1 . . C
C7 0.3731(3) 0.6913(3) 0.43892(13) 0.0680(6) Uani d . 1 . . C
C8 0.2293(3) 0.3260(2) 0.19065(12) 0.0577(5) Uani d . 1 . . C
C9 0.1905(3) 0.3301(2) 0.09358(13) 0.0625(5) Uani d . 1 . . C
C10 0.1054(3) 0.1837(2) 0.05528(12) 0.0600(5) Uani d . 1 . . C
H2A 0.4257 0.4801 0.1988 0.071(6) Uiso calc R 1 . . H
H3 0.0162 0.1153 -0.0461 0.124(11) Uiso calc R 1 . . H
H3A 0.2754 0.6926 0.1601 0.081(7) Uiso calc R 1 . . H
H3B 0.1131 0.6198 0.1923 0.077(7) Uiso calc R 1 . . H
H4A 0.1839 0.9543 0.2620 0.065(6) Uiso calc R 1 . . H
H5A 0.2478 1.0545 0.3994 0.079(7) Uiso calc R 1 . . H
H6A 0.3629 0.8917 0.5091 0.088(7) Uiso calc R 1 . . H
H7A 0.4198 0.6253 0.4831 0.081(7) Uiso calc R 1 . . H
H8A 0.2965 0.2321 0.2068 0.064(6) Uiso calc R 1 . . H
H8B 0.1264 0.3165 0.2168 0.081(7) Uiso calc R 1 . . H
H9A 0.1208 0.4226 0.0782 0.077(7) Uiso calc R 1 . . H
H9B 0.2936 0.3447 0.0681 0.082(7) 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 0.1375(16) 0.0566(9) 0.0769(10) 0.0224(10) -0.0374(10) -0.0029(8)
O2 0.1343(14) 0.0530(9) 0.0592(9) -0.0261(9) -0.0235(9) 0.0023(7)
O3 0.1340(15) 0.0622(10) 0.0524(8) -0.0288(9) -0.0163(9) -0.0003(7)
C1 0.0718(13) 0.0502(11) 0.0609(12) 0.0040(10) -0.0142(10) -0.0040(9)
C2 0.0617(12) 0.0494(11) 0.0589(11) -0.0026(9) -0.0046(9) -0.0075(9)
C3 0.0805(14) 0.0467(10) 0.0558(11) -0.0039(10) -0.0099(10) 0.0007(9)
C3A 0.0533(10) 0.0449(10) 0.0545(11) -0.0047(8) 0.0004(8) -0.0003(8)
C4 0.0712(13) 0.0448(10) 0.0663(13) 0.0017(9) 0.0038(10) 0.0033(10)
C5 0.0896(15) 0.0480(11) 0.0741(14) 0.0044(11) 0.0132(12) -0.0111(10)
C6 0.0981(17) 0.0647(14) 0.0574(12) 0.0007(12) 0.0034(11) -0.0168(11)
C7A 0.0578(11) 0.0468(10) 0.0537(10) -0.0004(9) -0.0048(8) -0.0030(8)
C7 0.0885(15) 0.0602(13) 0.0525(11) 0.0053(11) -0.0052(10) -0.0035(10)
C8 0.0677(13) 0.0457(10) 0.0569(11) -0.0036(9) -0.0060(9) -0.0055(9)
C9 0.0783(14) 0.0501(11) 0.0564(11) -0.0103(10) -0.0049(10) -0.0034(9)
C10 0.0763(13) 0.0490(11) 0.0518(11) -0.0059(10) -0.0058(9) -0.0033(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 . 1.215(2) y
O2 C10 . 1.211(2) y
O3 C10 . 1.310(2) y
C1 C7A . 1.474(3) ?
C1 C2 . 1.519(3) ?
C2 C8 . 1.516(3) ?
C2 C3 . 1.537(3) ?
C3 C3A . 1.505(3) ?
C3A C4 . 1.381(3) ?
C3A C7A . 1.384(3) ?
C4 C5 . 1.378(3) ?
C5 C6 . 1.383(3) ?
C6 C7 . 1.373(3) ?
C7A C7 . 1.388(3) ?
C8 C9 . 1.515(3) ?
C9 C10 . 1.493(3) ?