#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100146.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_2100146
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  69
_journal_page_last  79
_chemical_formula_moiety  'C6 H5 F1 O1'
_chemical_formula_sum            'C6 H5 F O'
_[local]_cod_chemical_formula_sum_orig 'C6 H5 F1 O1'
_chemical_formula_weight  112.10
_symmetry_cell_setting  Monoclinic
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y+1/2,-z'
_cell_length_a  5.6510(12)
_cell_length_b  5.0642(10)
_cell_length_c  9.3185(19)
_cell_angle_alpha  90
_cell_angle_beta  107.518(4)
_cell_angle_gamma  90
_cell_volume  254.31(9)
_cell_formula_units_Z  2
_cell_measurement_temperature  150
_exptl_crystal_density_diffrn  1.464
_diffrn_ambient_temperature  150
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  C1 -0.2972(3) -0.3568(5) -0.1685(2) 0.0213 Uani 1.0000 . . C
  C2 -0.4652(4) -0.5476(6) -0.1529(2) 0.0246 Uani 1.0000 . . C
  C3 -0.6955(3) -0.5503(5) -0.2601(2) 0.0247 Uani 1.0000 . . C
  C4 -0.7650(3) -0.3756(6) -0.3785(2) 0.0275 Uani 1.0000 . . C
  C5 -0.5942(4) -0.1887(6) -0.3904(2) 0.0281 Uani 1.0000 . . C
  C6 -0.3595(4) -0.1777(5) -0.2865(2) 0.0247 Uani 1.0000 . . C
  O7 -0.0640(3) -0.3371(4) -0.06698(18) 0.0289 Uani 1.0000 . . O
  F8 -0.8607(2) -0.7366(7) -0.24734(16) 0.0374 Uani 1.0000 . . F
  H7 -0.026(7) -0.469(9) -0.023(4) 0.0500 Uiso 1.0000 . . H
  H2 -0.4233 -0.6705 -0.0721 0.0299 Uiso 1.0000 . . H
  H4 -0.9254 -0.3834 -0.4498 0.0314 Uiso 1.0000 . . H
  H5 -0.6378 -0.0656 -0.4710 0.0326 Uiso 1.0000 . . H
  H6 -0.2429 -0.0491 -0.2962 0.0298 Uiso 1.0000 . . H
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
  C1 0.0213(9) 0.0191(11) 0.0226(9) 0.0032(10) 0.0051(8) -0.0047(10)
  C2 0.0297(10) 0.0202(11) 0.0245(10) 0.0009(9) 0.0093(8) 0.0011(9)
  C3 0.0234(9) 0.0207(11) 0.0327(12) -0.0048(10) 0.0123(9) -0.0078(11)
  C4 0.0188(8) 0.0293(13) 0.0301(10) 0.0018(10) 0.0010(8) -0.0045(11)
  C5 0.0281(10) 0.0255(13) 0.0276(11) 0.0052(11) 0.0039(9) 0.0031(10)
  C6 0.0249(9) 0.0181(12) 0.0310(11) -0.0025(9) 0.0083(9) -0.0011(9)
  O7 0.0262(7) 0.0242(9) 0.0287(8) -0.0021(7) -0.0033(6) -0.0002(8)
  F8 0.0334(7) 0.0313(8) 0.0488(8) -0.0138(6) 0.0146(6) -0.0047(7)
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
  C1 C2 . . 1.392(3) yes
  C1 C6 . . 1.387(3) yes
  C1 O7 . . 1.375(2) yes
  C2 C3 . . 1.382(3) yes
  C2 H2 . . 0.950 no
  C3 C4 . . 1.376(3) yes
  C3 F8 . . 1.358(4) yes
  C4 C5 . . 1.380(3) yes
  C4 H4 . . 0.950 no
  C5 C6 . . 1.388(3) yes
  C5 H5 . . 0.950 no
  C6 H6 . . 0.950 no
  O7 H7 . . 0.78(4) no
_cod_database_code 2100146