#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011368.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_2011368
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e406
_journal_page_last  e407
_publ_section_title
;
5-Fluoroindoline-2,3-dione
;
loop_
_publ_author_name
  'Naumov, Pance'
  'Anastasova, Frosa'
  'Drew, Michael G. B.'
  'Ng, Seik Weng'
_chemical_formula_moiety  'C8 H4 F N O2'
_chemical_formula_sum  'C8 H4 F N O2'
_chemical_formula_weight  165.12
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  3.789(7)
_cell_length_b  12.200(10)
_cell_length_c  14.99(2)
_cell_angle_alpha  90.00
_cell_angle_beta  94.410(10)
_cell_angle_gamma  90.00
_cell_volume  691(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.587
_diffrn_ambient_temperature  298(2)
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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  F1  .3855(6) 1.0281(2)  .26140(10)
  .0844(7) Uani d . 1 . . F
  O1  .9244(6)  .8277(2)  .57240(10)
  .0685(7) Uani d . 1 . . O
  O2  .7484(6)  .5926(2)  .57590(10)
  .0708(7) Uani d . 1 . . O
  N1  .4707(6)  .6339(2)  .43710(10)
  .0537(7) Uani d . 1 . . N
  C1  .4261(7)  .7294(2)  .3836(2)  .0443(7) Uani d . 1 . . C
  C2  .2582(7)  .7380(2)  .2989(2)  .0511(7) Uani d . 1 . . C
  C3  .2485(7)  .8403(3)  .2589(2)  .0541(7) Uani d . 1 . . C
  C4  .4036(8)  .9289(2)  .3041(2)  .0549(8) Uani d . 1 . . C
  C5  .5729(7)  .9227(2)  .3879(2)  .0524(7) Uani d . 1 . . C
  C6  .5829(6)  .8200(2)  .4278(2)  .0431(7) Uani d . 1 . . C
  C7  .7472(7)  .7809(2)  .5134(2)  .0477(7) Uani d . 1 . . C
  C8  .6606(8)  .6565(2)  .5154(2)  .0530(7) Uani d . 1 . . C
  H1  .3885  .5703  .4220  .064 Uiso calc R 1 . . H
  H2  .1552  .6773  .2698  .061 Uiso calc R 1 . . H
  H3  .1381  .8495  .2018  .065 Uiso calc R 1 . . H
  H5  .6753  .9838  .4165  .063 Uiso calc R 1 . . 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
  F1  .115(2)  .0610(10)
  .0760(10)
  -.0010(10)
  -.0020(10)
  .0240(10)
  O1  .084(2)  .0690(10)
  .0500(10)
  -.0150(10)
  -.0150(10)
  -.0090(10)
  O2  .099(2)  .0610(10)
  .0480(10)
  -.0120(10)
  -.0210(10)
  .0100(10)
  N1  .072(2)  .0430(10)
  .0440(10)
  -.0080(10)
  -.0110(10)
  .0010(10)
  C1  .050(2)  .045(2)  .0380(10)
  -.0040(10)
  .0030(10)
  -.0020(10)
  C2  .056(2)  .054(2)  .042(2)  -.0010(10)
  -.0030(10)
  -.0070(10)
  C3  .058(2)  .066(2)  .0370(10)
  .0060(10)
  .0000(10)
  .0020(10)
  C4  .067(2)  .048(2)  .051(2)  .0070(10)
  .0090(10)
  .0120(10)
  C5  .060(2)  .048(2)  .050(2)  -.0030(10)
  .0090(10)
  -.0020(10)
  C6  .0470(10)
  .0430(10)
  .0390(10)
  -.0030(10)
  .0030(10)
  -.0030(10)
  C7  .052(2)  .051(2)  .0400(10)
  -.0040(10)
  -.0010(10)
  -.0050(10)
  C8  .062(2)  .057(2)  .0390(10)
  -.0070(10)
  -.0050(10)
  .0020(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  F1 C4 . 1.368(3) ?
  O1 C7 . 1.211(3) ?
  O2 C8 . 1.222(3) ?
  N1 C1 . 1.417(3) ?
  N1 C8 . 1.356(4) ?
  C1 C2 . 1.378(4) ?
  C1 C6 . 1.398(4) ?
  C2 C3 . 1.385(4) ?
  C3 C4 . 1.382(4) ?
  C4 C5 . 1.368(4) ?
  C5 C6 . 1.388(4) ?
  C6 C7 . 1.463(4) ?
  C7 C8 . 1.554(4) ?
  N1 H1 .  .8600 ?
  C2 H2 .  .9300 ?
  C3 H3 .  .9300 ?
  C5 H5 .  .9300 ?