#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200442.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_2200442
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o643
_journal_page_last  o644
_publ_section_title
;
2-(6-Fluoro-5-hydroxy-2-methyl-1H-3-indenyl)acetic acid
;
_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
  'Razzino, Pasquale'
  'Ward, A. David'
  'Tiekink, Edward R. T.'
_chemical_formula_moiety  'C12 H11 F O3'
_chemical_formula_sum  'C12 H11 F O3'
_chemical_formula_iupac  'C12 H11 F O3'
_chemical_formula_weight  222.22
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '1/2-x,1/2+y,1/2-z'
  '  -x,  -y,  -z'
  '1/2+x,1/2-y,1/2+z'
_cell_length_a  11.662(3)
_cell_length_b  7.579(2)
_cell_length_c  12.038(6)
_cell_angle_alpha  90
_cell_angle_beta  106.89(3)
_cell_angle_gamma  90
_cell_volume  1018.0(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  173
_exptl_crystal_density_diffrn  1.450
_diffrn_ambient_temperature  173
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
  F6  .36000(12)  .1145(2)  .00284(12)  .0509(4) Uani d . 1 . . F
  O5  .23937(13)  -.1620(2)  .06247(13)  .0402(4) Uani d . 1 . . O
  H5  .3176  -.1684  .0695  .073(3) Uiso d . 1 . . H
  O32A  .04052(12)  .15289(19)  .41985(11)  .0314(3) Uani d . 1 . . O
  O32  -.11619(12)  -.0296(2)  .36502(11)  .0342(3) Uani d . 1 . . O
  H32  -.0842  -.0760  .4423  .073(3) Uiso d . 1 . . H
  C1  .09856(18)  .5251(3)  .14278(17)  .0333(4) Uani d . 1 . . C
  H1A  .0662  .5975  .0722  .073(3) Uiso calc R 1 . . H
  H1B  .1597  .5944  .2006  .073(3) Uiso calc R 1 . . H
  C2  .00044(18)  .4654(3)  .19153(16)  .0327(4) Uani d . 1 . . C
  C3A  .08575(15)  .2142(3)  .14264(15)  .0266(4) Uani d . 1 . . C
  C3  -.00712(16)  .2884(3)  .18979(16)  .0289(4) Uani d . 1 . . C
  C4  .11510(16)  .0408(3)  .12578(16)  .0292(4) Uani d . 1 . . C
  H4  .0714  -.0539  .1455  .059(2) Uiso calc R 1 . . H
  C5  .20955(17)  .0074(3)  .07958(16)  .0308(4) Uani d . 1 . . C
  C6  .26941(17)  .1515(3)  .05030(16)  .0347(5) Uani d . 1 . . C
  C7A  .14990(17)  .3558(3)  .11480(15)  .0302(4) Uani d . 1 . . C
  C7  .24293(18)  .3237(3)  .06758(16)  .0351(5) Uani d . 1 . . C
  H7  .2870  .4180  .0478  .059(2) Uiso calc R 1 . . H
  C21  -.0742(2)  .5945(3)  .2344(2)  .0455(6) Uani d . 1 . . C
  H21A  -.0481  .7148  .2245  .088(3) Uiso calc R 1 . . H
  H21B  -.0649  .5726  .3168  .088(3) Uiso calc R 1 . . H
  H21C  -.1586  .5804  .1899  .088(3) Uiso calc R 1 . . H
  C31  -.09584(17)  .1772(3)  .22691(17)  .0330(5) Uani d . 1 . . C
  H31A  -.1671  .2501  .2238  .073(3) Uiso calc R 1 . . H
  H31B  -.1221  .0795  .1706  .073(3) Uiso calc R 1 . . H
  C32  -.04910(17)  .1002(2)  .34646(16)  .0264(4) Uani d . 1 . . C
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
  F6  .0418(7)  .0709(10)  .0505(8)  -.0040(7)  .0298(6)  -.0011(7)
  O5  .0331(8)  .0409(9)  .0477(9)  .0019(6)  .0134(7)  -.0044(7)
  O32A  .0296(7)  .0368(8)  .0285(7)  -.0035(6)  .0094(5)  .0053(6)
  O32  .0363(7)  .0382(8)  .0295(7)  -.0079(6)  .0119(6)  .0036(6)
  C1  .0392(10)  .0310(10)  .0267(9)  -.0047(8)  .0047(8)  .0054(8)
  C2  .0340(10)  .0365(11)  .0240(9)  .0026(9)  .0027(7)  .0047(8)
  C3A  .0259(9)  .0329(10)  .0198(8)  -.0026(7)  .0047(7)  .0057(7)
  C3  .0266(9)  .0360(10)  .0235(9)  .0002(8)  .0065(7)  .0066(7)
  C4  .0269(9)  .0326(10)  .0271(9)  -.0050(8)  .0063(7)  .0037(8)
  C5  .0281(9)  .0370(12)  .0254(9)  -.0020(8)  .0049(7)  -.0003(8)
  C6  .0279(9)  .0534(13)  .0252(9)  -.0043(9)  .0116(8)  .0014(9)
  C7A  .0323(10)  .0349(11)  .0215(8)  -.0058(8)  .0048(7)  .0049(8)
  C7  .0355(10)  .0430(12)  .0280(10)  -.0121(9)  .0111(8)  .0050(8)
  C21  .0464(13)  .0442(13)  .0425(13)  .0134(10)  .0077(10)  .0009(10)
  C31  .0267(9)  .0432(12)  .0296(10)  .0012(8)  .0089(8)  .0082(8)
  C32  .0273(9)  .0275(9)  .0291(9)  .0038(7)  .0153(7)  .0018(8)
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
  F6 C6 . 1.368(2) y
  O5 C5 . 1.361(3) y
  O32a C32 . 1.223(2) y
  O32 C32 . 1.316(2) y
  C1 C7a . 1.495(3) y
  C1 C2 . 1.500(3) y
  C2 C3 . 1.344(3) y
  C2 C21 . 1.498(3) y
  C3a C4 . 1.388(3) y
  C3a C7a . 1.403(3) y
  C3a C3 . 1.473(3) y
  C3 C31 . 1.500(3) y
  C4 C5 . 1.394(3) y
  C5 C6 . 1.396(3) y
  C6 C7 . 1.371(3) y
  C7a C7 . 1.385(3) y
  C31 C32 . 1.501(3) y
_cod_database_code 2200442