#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011798.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_2011798
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  325
_journal_page_last  328
_publ_section_title
;
(+-)-1-Tetralone-3-carboxylic and -2-acetic acids: hydrogen bonding
in two \g-keto acids
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Barcon, Alan'
  'Brunskill, Andrew P. J.'
  'Lalancette, Roger A.'
  'Thompson, Hugh W.'
  'Miller, Allan J.'
_chemical_name_common  '(+-)-1-tetralone-2-acetic acid'
_chemical_formula_moiety  'C12 H12 O3'
_chemical_formula_sum  'C12 H12 O3'
_chemical_formula_weight  204.22
_chemical_melting_point  383
_symmetry_cell_setting  'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  8.0008(10)
_cell_length_b  10.579(2)
_cell_length_c  12.6789(13)
_cell_angle_alpha  90.00
_cell_angle_beta  105.616(8)
_cell_angle_gamma  90.00
_cell_volume  1033.5(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.312
_diffrn_ambient_temperature  293(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  .7110(2)  .55343(15)  .68247(13)  .0815(5) Uani d . 1 . . O
  O2 1.03906(18)  .56028(13)  .88932(11)  .0587(4) Uani d . 1 . . O
  O3  .8518(2)  .63400(15)  .97459(12)  .0711(5) Uani d . 1 . . O
  C1  .7988(3)  .62252(18)  .64218(16)  .0504(5) Uani d . 1 . . C
  C2  .9084(2)  .72610(16)  .70744(14)  .0444(4) Uani d . 1 . . C
  C3  .8816(3)  .84541(18)  .63760(17)  .0556(5) Uani d . 1 . . C
  C4  .9442(3)  .8246(2)  .53706(18)  .0650(6) Uani d . 1 . . C
  C4A  .8739(2)  .7057(2)  .47632(16)  .0559(5) Uani d . 1 . . C
  C5  .8794(3)  .6872(3)  .36910(19)  .0789(8) Uani d . 1 . . C
  C6  .8140(4)  .5772(3)  .3128(2)  .0941(10) Uani d . 1 . . C
  C7  .7401(4)  .4866(3)  .3623(2)  .0892(9) Uani d . 1 . . C
  C8  .7339(3)  .5023(2)  .46809(19)  .0702(7) Uani d . 1 . . C
  C8A  .8016(3)  .61072(18)  .52628(15)  .0509(5) Uani d . 1 . . C
  C9  .8742(3)  .74468(18)  .81790(16)  .0544(5) Uani d . 1 . . C
  C10  .9286(3)  .63678(18)  .89547(15)  .0481(5) Uani d . 1 . . C
  H3  .8904(13)  .567(2) 1.0182(14)  .107(10) Uiso calc R 1 . . H
  H2 1.0301  .7009  .7204  .050(5) Uiso calc R 1 . . H
  H3A  .7594  .8674  .6160  .055(6) Uiso calc R 1 . . H
  H3B  .9450  .9150  .6800  .077(7) Uiso calc R 1 . . H
  H4A  .9101  .8962  .4883  .084(7) Uiso calc R 1 . . H
  H4B 1.0700  .8206  .5585  .072(7) Uiso calc R 1 . . H
  H5  .9275  .7493  .3343  .064(7) Uiso calc R 1 . . H
  H6  .8208  .5654  .2414  .113(10) Uiso calc R 1 . . H
  H7  .6938  .4142  .3239  .108(10) Uiso calc R 1 . . H
  H8  .6840  .4400  .5016  .097(10) Uiso calc R 1 . . H
  H9A  .9347  .8202  .8513  .076(7) Uiso calc R 1 . . H
  H9B  .7510  .7590  .8070  .071(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  .1034(13)  .0721(10)  .0690(10)  -.0408(10)  .0234(9)  .0027(9)
  O2  .0684(9)  .0623(9)  .0502(8)  .0188(8)  .0240(7)  .0072(7)
  O3  .0885(12)  .0738(10)  .0635(9)  .0278(9)  .0422(9)  .0145(8)
  C1  .0549(12)  .0419(10)  .0515(11)  -.0001(9)  .0094(9)  .0048(9)
  C2  .0438(10)  .0418(10)  .0457(10)  .0019(9)  .0089(8)  .0027(8)
  C3  .0587(13)  .0428(11)  .0615(12)  -.0044(10)  .0099(10)  .0052(10)
  C4  .0641(15)  .0657(14)  .0661(14)  -.0052(11)  .0192(11)  .0200(12)
  C4A  .0497(12)  .0699(14)  .0472(11)  .0186(11)  .0114(9)  .0105(10)
  C5  .0728(16)  .113(2)  .0540(14)  .0371(16)  .0217(12)  .0222(15)
  C6  .092(2)  .139(3)  .0459(15)  .062(2)  .0088(14)  -.0081(17)
  C7  .092(2)  .092(2)  .0658(17)  .0373(17)  -.0083(15)  -.0236(16)
  C8  .0727(15)  .0642(14)  .0614(14)  .0132(13)  -.0032(12)  -.0113(12)
  C8A  .0505(11)  .0507(11)  .0460(11)  .0082(9)  .0035(9)  -.0003(9)
  C9  .0623(13)  .0468(11)  .0535(12)  .0069(10)  .0147(10)  -.0016(10)
  C10  .0519(11)  .0498(11)  .0429(10)  .0007(10)  .0129(9)  -.0059(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 . 1.217(2) ?
  O2 C10 . 1.216(2) Y
  O3 C10 . 1.311(2) Y
  C1 C8A . 1.481(3) ?
  C1 C2 . 1.505(3) ?
  C2 C9 . 1.510(3) ?
  C2 C3 . 1.523(2) ?
  C3 C4 . 1.506(3) ?
  C4 C4A . 1.503(3) ?
  C4A C5 . 1.386(3) ?
  C4A C8A . 1.393(3) ?
  C5 C6 . 1.392(4) ?
  C6 C7 . 1.365(4) ?
  C7 C8 . 1.365(3) ?
  C8 C8A . 1.392(3) ?
  C9 C10 . 1.493(3) ?
  O3 H3 .  .9026 ?
  C2 H2 .  .9800 ?
  C3 H3A .  .9700 ?
  C3 H3B .  .9700 ?
  C4 H4A .  .9700 ?
  C4 H4B .  .9700 ?
  C5 H5 .  .9300 ?
  C6 H6 .  .9300 ?
  C7 H7 .  .9300 ?
  C8 H8 .  .9300 ?
  C9 H9A .  .9700 ?
  C9 H9B .  .9700 ?
_cod_database_code 2011798