#------------------------------------------------------------------------------
#$Date: 2009-11-16 02:43:51 +0100 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100147.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_2100147
_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 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  5.6747(9)
_cell_length_b  5.0760(4)
_cell_length_c  9.4753(13)
_cell_angle_alpha  90
_cell_angle_beta  107.832(11)
_cell_angle_gamma  90
_cell_volume  259.82(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.433
_diffrn_ambient_temperature  293
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
  O7 -0.070(3) -0.3345(11) -0.0673(7) 0.0611 Uani 1.0000 . . O
  F8 -0.863(3) -0.7372(9) -0.2468(6) 0.0734 Uani 1.0000 . . F
  H7 -0.0252 -0.4643 -0.0249 0.0500 Uiso 1.0000 . . H
  C1 -0.2985 -0.3541 -0.1672 0.041(2) Uiso 1.0000 . . C
  C2 -0.4681 -0.5424 -0.1537 0.050(3) Uiso 1.0000 . . C
  C3 -0.7010 -0.5549 -0.2585 0.058(3) Uiso 1.0000 . . C
  C4 -0.7642 -0.3793 -0.3766 0.059(3) Uiso 1.0000 . . C
  C5 -0.5946 -0.1910 -0.3901 0.054(3) Uiso 1.0000 . . C
  C6 -0.3617 -0.1784 -0.2854 0.050(3) Uiso 1.0000 . . C
  H2 -0.4250 -0.6624 -0.0730 0.0603 Uiso 1.0000 . . H
  H4 -0.9234 -0.3879 -0.4482 0.0706 Uiso 1.0000 . . H
  H5 -0.6377 -0.0709 -0.4709 0.0641 Uiso 1.0000 . . H
  H6 -0.2457 -0.0497 -0.2946 0.0596 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
  O7 0.05(3) 0.053(4) 0.060(3) -0.003(7) -0.011(6) 0.000(3)
  F8 0.06(3) 0.062(4) 0.104(5) -0.025(7) 0.030(7) -0.005(3)
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
  O7 H7 . . 0.773 no
  O7 C1 . . 1.354(15) yes
  F8 C3 . . 1.331(12) yes
  C1 C2 . . 1.39 yes
  C1 C6 . . 1.39 yes
  C2 C3 . . 1.39 yes
  C2 H2 . . 0.950 no
  C3 C4 . . 1.39 yes
  C4 C5 . . 1.39 yes
  C4 H4 . . 0.950 no
  C5 C6 . . 1.39 yes
  C5 H5 . . 0.950 no
  C6 H6 . . 0.950 no