#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010449.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_2010449
_journal_name_full  'Acta Crystallographica'
_journal_year  1995
_journal_volume  C51
_journal_page_first  301
_journal_page_last  304
_publ_section_title
;
5-Flouro-1-indanone and 2,2-Dimethyl-5-fluoro-1-indanone
;
loop_
_publ_author_name
  'Garcia, J. G.'
  'Enas, J. D.'
  'VanBrocklin, H. F.'
  'Fronczek, F. R.'
_chemical_formula_moiety  'C9 H7 F1 O1'
_chemical_formula_sum  'C9 H7 F1 O1'
_chemical_formula_weight  150.2
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
_cell_length_a  6.6219(3)
_cell_length_b  9.4738(13)
_cell_length_c  12.462(2)
_cell_angle_alpha  96.475(11)
_cell_angle_beta  93.022(7)
_cell_angle_gamma  107.315(8)
_cell_volume  738.5(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  297
_exptl_crystal_density_diffrn  1.350
_refine_ls_R_factor_obs  0.056
_refine_ls_wR_factor_obs  0.076
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  F1A .5986(3) .6008(2) .21350(10)
  O1A .0289(2) .2361(2) .54900(10)
  C1A .4901(4) .5133(2) .28330(10)
  C2A .5682(3) .4044(2) .3143(2)
  C3A .4555(3) .3171(2) .38710(10)
  C4A .2743(3) .3430(2) .42320(10)
  C5A .1992(3) .4532(2) .38810(10)
  C6A .3084(4) .5389(2) .3168(2)
  C7A .5019(3) .1919(2) .4387(2)
  C8A .3233(3) .1406(2) .5100(2)
  C9A .1851(3) .2403(2) .5005(2)
  F1B .3483(2) -.14140(10)
  .21530(10)
  O1B -.1661(2) .3083(2) .1080(2)
  C1B .2526(3) -.0416(2) .1851(2)
  C2B .3528(3) .0556(2) .1178(2)
  C3B .2533(3) .1572(2) .08980(10)
  C4B .0636(3) .1580(2) .12950(10)
  C5B -.0333(3) .0582(2) .1982(2)
  C6B .0632(4) -.0445(2) .2262(2)
  C7B .3281(3) .2772(2) .01840(10)
  C8B .1575(3) .3546(2) .0181(2)
  C9B -.0058(3) .2774(3) .0884(2)
  H2A .679(3) .385(2) .2920(10)
  H5A .081(2) .474(2) .4150(10)
  H6A .273(3) .612(2) .289(2)
  H71A .650(3) .229(2) .4770(10)
  H72A .511(3) .121(2) .386(2)
  H81A .383(3) .157(2) .589(2)
  H82A .242(3) .042(2) .491(2)
  H2B .492(3) .052(2) .0920(10)
  H5B -.174(3) .057(2) .225(2)
  H6B .006(3) -.118(2) .263(2)
  H71B .334(3) .229(2) -.0540(10)
  H72B .455(3) .339(2) .0460(10)
  H81B .094(3) .345(2) -.052(2)
  H82B .219(3) .463(2) .046(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  F1A C1A . . 1.354(2) yes
  O1A C9A . . 1.218(2) yes
  C1A C2A . . 1.367(3) yes
  C1A C6A . . 1.373(3) yes
  C2A C3A . . 1.392(3) yes
  C3A C4A . . 1.382(3) yes
  C3A C7A . . 1.511(3) yes
  C4A C5A . . 1.384(3) yes
  C4A C9A . . 1.467(2) yes
  C4A C5A . . 1.384(3) yes
  C4A C9A . . 1.467(2) yes
  C5A C6A . . 1.361(3) yes
  C7A C8A . . 1.513(3) yes
  C8A C9A . . 1.508(3) yes
  F1B C1B . . 1.360(3) yes
  O1B C9B . . 1.212(3) yes
  C1B C2B . . 1.364(3) yes
  C1B C6B . . 1.374(3) yes
  C2B C3B . . 1.383(3) yes
  C3B C4B . . 1.376(2) yes
  C3B C7B . . 1.506(2) yes
  C4B C5B . . 1.385(3) yes
  C4B C9B . . 1.473(3) yes
  C4B C5B . . 1.385(3) yes
  C4B C9B . . 1.473(3) yes
  C5B C6B . . 1.378(3) yes
  C7B C8B . . 1.519(3) yes
  C8B C9B . . 1.498(3) yes