#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010425.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_2010425
_journal_name_full  'Acta Crystallographica'
_journal_year  1995
_journal_volume  C51
_journal_page_first  326
_journal_page_last  330
_publ_section_title
;
Phenyl 2-Fluorobenzoate, Phenyl 4-Fluorobenzoate
and Phenyl Benzoate
;
loop_
_publ_author_name
  'Shibakami, M.'
  'Sekiya, A.'
_chemical_formula_moiety  'C13 H9 F1 O2'
_chemical_formula_sum  'C13 H9 F1 O2'
_chemical_formula_weight  216.21
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,-y,-z'
  '-x,1/2+y,1/2-z'
_cell_length_a  5.7820(10)
_cell_length_b  15.148(2)
_cell_length_c  12.064(2)
_cell_angle_alpha  90.
_cell_angle_beta  98.98(2)
_cell_angle_gamma  90.
_cell_volume  1043.8(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  1.376
_refine_ls_R_factor_obs  0.046
_refine_ls_wR_factor_obs  0.063
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  F(1) 1.3355(2) .55770(10)
  .84740(10)
  O(1) .7506(3) .56280(10)
  .60450(10)
  O(2) 1.0412(3) .64640(10)
  .69150(10)
  C(1) 1.1598(4) .49930(10)
  .8484(2)
  C(2) 1.1940(4) .4324(2) .9251(2)
  C(3) 1.0204(4) .3714(2) .9274(2)
  C(4) .8151(4) .3779(2) .8533(2)
  C(5) .7842(4) .44510(10)
  .7761(2)
  C(6) .9574(3) .50820(10)
  .7715(2)
  C(7) .9275(4) .58040(10)
  .6887(2)
  C(8) .6998(4) .62570(10)
  .5190(2)
  C(9) .8415(4) .63360(10)
  .4385(2)
  C(10) .7826(4) .6935(2) .3531(2)
  C(11) .5847(4) .74450(10)
  .3484(2)
  C(12) .4430(4) .7344(2) .4283(2)
  C(13) .4987(4) .6750(2) .5145(2)
  H(2) 1.3434 .4295 .9774
  H(3) 1.0436 .3223 .9808
  H(4) .6900 .3350 .8569
  H(5) .6386 .4487 .7233
  H(9) .9845 .5985 .4428
  H(10) .8835 .6991 .2962
  H(11) .5433 .7875 .2887
  H(12) .2995 .7683 .4273
  H(13) .4015 .6681 .5718
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(1) C(1) . . 1.348(2) yes
  O(1) C(7) . . 1.351(3) yes
  O(1) C(8) . . 1.402(2) yes
  O(2) C(7) . . 1.193(2) yes
  C(1) C(2) . . 1.366(3) yes
  C(1) C(6) . . 1.382(3) yes
  C(2) C(3) . . 1.367(3) yes
  C(3) C(4) . . 1.373(3) yes
  C(4) C(5) . . 1.373(5) yes
  C(5) C(6) . . 1.392(3) yes
  C(6) C(7) . . 1.474(3) yes
  C(8) C(9) . . 1.369(3) yes
  C(8) C(13) . . 1.376(3) yes
  C(9) C(10) . . 1.376(3) yes
  C(10) C(11) . . 1.374(3) yes
  C(11) C(12) . . 1.367(3) yes
  C(12) C(13) . . 1.376(3) yes
  C(2) H(2) . . 0.988 no
  C(3) H(3) . . 0.980 no
  C(4) H(4) . . 0.978 no
  C(5) H(5) . . 0.975 no
  C(9) H(9) . . 0.978 no
  C(10) H(10) . . 0.972 no
  C(11) H(11) . . 0.973 no
  C(12) H(12) . . 0.974 no
  C(13) H(13) . . 0.962 no