#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010426.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_2010426
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  326
_journal_page_last  330
_publ_section_title
;
Phenyl 2-Fluorobenzoate, Phenyl 4-Fluorobenzoate
and Phenyl Benzoate
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Shibakami, M.'
  'Sekiya, A.'
_chemical_formula_moiety  'C13 H9 F1 O2'
_chemical_formula_sum            'C13 H9 F O2'
_[local]_cod_chemical_formula_sum_orig 'C13 H9 F1 O2'
_chemical_formula_weight  216.21
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,1/2+z'
  '-x,-y,-z'
  '-x,y,1/2-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,1/2-z'
_cell_length_a  16.966(2)
_cell_length_b  5.7830(10)
_cell_length_c  22.0380(10)
_cell_angle_alpha  90.
_cell_angle_beta  101.981(8)
_cell_angle_gamma  90.
_cell_volume  2115.0(5)
_cell_formula_units_Z  8
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  1.358
_refine_ls_R_factor_obs  0.064
_refine_ls_wR_factor_obs  0.072
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  F(1) .4618(2) -.0311(6) .32340(10)
  O(1) .7133(2) .0522(5) .57230(10)
  O(2) .6516(2) -.2758(7) .5913(2)
  C(1) .5540(3) -.2616(8) .4711(2)
  C(2) .5037(3) -.2420(10)
  .4142(2)
  C(3) .5113(3) -.0500(10)
  .3799(2)
  C(4) .5657(3) .1212(9) .3993(2)
  C(5) .6155(3) .0997(8) .4571(2)
  C(6) .6095(3) -.0921(8) .4932(2)
  C(7) .6593(3) -.1200(10)
  .5568(2)
  C(8) .7639(3) .0522(9) .6317(2)
  C(9) .8178(3) -.1227(9) .6500(2)
  C(10) .8703(3) -.1060(9) .7065(2)
  C(11) .8671(3) .0830(10)
  .7437(2)
  C(12) .8122(3) .2540(10)
  .7252(3)
  C(13) .7595(3) .2407(9) .6683(2)
  H(1) .5504 -.3938 .4961
  H(2) .4650 -.3601 .3988
  H(4) .5694 .2513 .3738
  H(5) .6540 .2174 .4717
  H(9) .8189 -.2538 .6244
  H(10) .9086 -.2254 .7198
  H(11) .9039 .0941 .7825
  H(12) .8103 .3833 .7515
  H(13) .7213 .3596 .6549
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(3) . . 1.355(5) yes
  O(1) C(7) . . 1.347(5) yes
  O(1) C(8) . . 1.409(5) yes
  O(2) C(7) . . 1.204(5) yes
  C(1) C(2) . . 1.369(6) yes
  C(1) C(6) . . 1.376(6) yes
  C(2) C(3) . . 1.364(7) yes
  C(3) C(4) . . 1.361(6) yes
  C(4) C(5) . . 1.381(6) yes
  C(5) C(6) . . 1.381(6) yes
  C(6) C(7) . . 1.488(6) yes
  C(8) C(9) . . 1.366(6) yes
  C(8) C(13) . . 1.366(6) yes
  C(9) C(10) . . 1.377(6) yes
  C(10) C(11) . . 1.372(7) yes
  C(11) C(12) . . 1.365(6) yes
  C(12) C(13) . . 1.384(6) yes
  C(1) H(1) . . 0.951 no
  C(2) H(2) . . 0.958 no
  C(4) H(4) . . 0.949 no
  C(5) H(5) . . 0.952 no
  C(9) H(9) . . 0.947 no
  C(10) H(10) . . 0.952 no
  C(11) H(11) . . 0.950 no
  C(12) H(12) . . 0.949 no
  C(13) H(13) . . 0.949 no