#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/17/2011797.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_2011797
_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 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Barcon, Alan'
  'Brunskill, Andrew P. J.'
  'Lalancette, Roger A.'
  'Thompson, Hugh W.'
  'Miller, Allan J.'
_chemical_name_common  '(+-)-1-tetralone-3-carboxylic acid'
_chemical_formula_moiety  'C11 H10 O3'
_chemical_formula_sum  'C11 H10 O3'
_chemical_formula_weight  190.19
_chemical_melting_point  420
_symmetry_cell_setting  'monoclinic'
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  6.2645(7)
_cell_length_b  5.4440(12)
_cell_length_c  26.170(3)
_cell_angle_alpha  90.00
_cell_angle_beta  91.339(11)
_cell_angle_gamma  90.00
_cell_volume  892.2(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.416
_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  .5737(3)  .0132(3)  .32935(6)  .0593(5) Uani d . 1 . . O
  O2  .5317(2)  .2851(3)  .45790(6)  .0520(5) Uani d . 1 . . O
  O3  .2324(3)  .3497(3)  .49923(6)  .0578(5) Uani d . 1 . . O
  C1  .0254(3)  .1111(4)  .41247(8)  .0395(5) Uani d . 1 . . C
  C2  .2319(3)  .0229(4)  .43933(8)  .0381(5) Uani d . 1 . . C
  C3  .3735(3)  -.1033(4)  .40087(8)  .0412(5) Uani d . 1 . . C
  C4  .4159(3)  .0512(4)  .35437(8)  .0379(5) Uani d . 1 . . C
  C4A  .2603(3)  .2459(4)  .34021(7)  .0325(5) Uani d . 1 . . C
  C5  .2993(4)  .3989(4)  .29891(8)  .0424(5) Uani d . 1 . . C
  C6  .1558(4)  .5779(4)  .28460(8)  .0473(6) Uani d . 1 . . C
  C7  -.0296(4)  .6070(4)  .31142(8)  .0479(6) Uani d . 1 . . C
  C8A  .0723(3)  .2750(4)  .36776(7)  .0319(5) Uani d . 1 . . C
  C8  -.0702(3)  .4573(4)  .35246(8)  .0407(5) Uani d . 1 . . C
  C9  .3473(3)  .2316(4)  .46586(7)  .0377(5) Uani d . 1 . . C
  H3  .313(5)  .483(5)  .5117(11)  .086(10) Uiso d . 1 . . H
  H1A  -.0563  -.0300  .4006  .059(7) Uiso calc R 1 . . H
  H1B  -.0604  .2003  .4367  .042(6) Uiso calc R 1 . . H
  H2  .1936  -.0982  .4653  .045(6) Uiso calc R 1 . . H
  H3A  .5087  -.1445  .4175  .049(6) Uiso calc R 1 . . H
  H3B  .3061  -.2555  .3900  .046(6) Uiso calc R 1 . . H
  H5  .4241  .3795  .2808  .048(6) Uiso calc R 1 . . H
  H6  .1834  .6793  .2569  .062(7) Uiso calc R 1 . . H
  H7  -.1273  .7279  .3018  .057(7) Uiso calc R 1 . . H
  H8  -.1956  .4788  .3703  .049(6) 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  .0442(9)  .0674(12)  .0670(11)  .0143(9)  .0161(8)  -.0044(9)
  O2  .0411(10)  .0612(11)  .0538(9)  -.0011(8)  .0044(7)  -.0221(9)
  O3  .0502(10)  .0656(12)  .0580(11)  .0011(10)  .0104(8)  -.0236(10)
  C1  .0335(11)  .0454(13)  .0399(11)  -.0025(11)  .0034(9)  -.0002(10)
  C2  .0430(12)  .0364(11)  .0349(10)  .0000(10)  .0000(9)  .0040(10)
  C3  .0431(12)  .0330(11)  .0469(13)  .0062(11)  -.0084(10)  -.0056(10)
  C4  .0340(11)  .0386(12)  .0412(11)  .0008(10)  -.0002(10)  -.0119(10)
  C4A  .0340(11)  .0338(11)  .0296(10)  .0012(9)  -.0008(8)  -.0056(9)
  C5  .0440(12)  .0485(13)  .0351(11)  -.0028(12)  .0060(10)  -.0037(11)
  C6  .0642(15)  .0447(13)  .0328(11)  .0019(13)  -.0026(10)  .0034(11)
  C7  .0589(15)  .0423(13)  .0420(13)  .0133(12)  -.0111(11)  -.0024(11)
  C8A  .0298(10)  .0343(11)  .0313(10)  -.0014(9)  -.0046(8)  -.0056(9)
  C8  .0347(12)  .0471(13)  .0401(11)  .0066(11)  -.0028(9)  -.0048(10)
  C9  .0413(12)  .0425(12)  .0291(10)  .0124(11)  -.0022(9)  .0031(10)
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 C4 . 1.216(2) ?
  O2 C9 . 1.214(3) y
  O3 C9 . 1.313(3) y
  C1 C8A . 1.505(3) ?
  C1 C2 . 1.535(3) ?
  C2 C9 . 1.507(3) ?
  C2 C3 . 1.521(3) ?
  C3 C4 . 1.508(3) ?
  C4 C4A . 1.481(3) ?
  C4A C5 . 1.391(3) ?
  C4A C8A . 1.404(3) ?
  C5 C6 . 1.372(3) ?
  C6 C7 . 1.380(3) ?
  C7 C8 . 1.377(3) ?
  C8A C8 . 1.388(3) ?
  O3 H3 .  .94(3) ?
  C1 H1A .  .9700 ?
  C1 H1B .  .9700 ?
  C2 H2 .  .9800 ?
  C3 H3A .  .9700 ?
  C3 H3B .  .9700 ?
  C5 H5 .  .9300 ?
  C6 H6 .  .9300 ?
  C7 H7 .  .9300 ?
  C8 H8 .  .9300 ?
_cod_database_code 2011797