#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010450.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_2010450
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_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  'C11 H11 F1 O1'
_chemical_formula_sum            'C11 H11 F O'
_[local]_cod_chemical_formula_sum_orig 'C11 H11 F1 O1'
_chemical_formula_weight  178.2
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,y,1/2-z'
  'x,1/2-y,z'
  '1/2-x,1/2+y,1/2+z'
  '-x,-y,-z'
  '1/2-x,-y,1/2+z'
  '-x,1/2+y,-z'
  '1/2+x,1/2-y,1/2-z'
_cell_length_a  13.9920(10)
_cell_length_b  6.9620(10)
_cell_length_c  9.7880(10)
_cell_angle_alpha  90.
_cell_angle_beta  90.
_cell_angle_gamma  90.
_cell_volume  953.5(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.241
_refine_ls_R_factor_obs  0.044
_refine_ls_wR_factor_obs  0.055
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  F .37429(7) 0.25 .62640(10)
  O .75078(8) 0.25 .25690(10)
  C1 .45910(10)
  0.25 .5597(2)
  C2 .54080(10)
  0.25 .6367(2)
  C3 .62700(10)
  0.25 .5672(2)
  C4 .62690(10)
  0.25 .4258(2)
  C5 .54300(10)
  0.25 .3512(2)
  C6 .45690(10)
  0.25 .4199(2)
  C7 .72680(10)
  0.25 .6239(2)
  C8 .79300(10)
  0.25 .4989(2)
  C9 .72550(10)
  0.25 .37620(10)
  C10 .85460(10)
  .4299(3) .4919(2)
  H2 .5377(9) 0.25 .734(2)
  H5 .5470(9) 0.25 .251(2)
  H6 .3990(10)
  0.25 .371(2)
  H7 .7324(6) .369(2) .688(2)
  H10a .8881(8) .434(3) .4020(10)
  H10b .8952(8) .435(3) .575(2)
  H10c .8123(6) .550(3) .5030(10)
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
  F C1 . . 1.355(2) yes
  O C9 . . 1.220(2) yes
  C1 C2 . . 1.368(2) yes
  C1 C6 . . 1.369(3) yes
  C2 C3 . . 1.385(2) yes
  C3 C4 . . 1.383(2) yes
  C8 C10 . . 1.523(2) yes
  C3 C7 . . 1.502(2) yes
  C4 C5 . . 1.382(2) yes
  C4 C9 . . 1.463(2) yes
  C5 C6 . . 1.380(2) yes
  C7 C8 . . 1.534(2) yes
  C8 C9 . . 1.528(2) yes