#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013285.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_2013285
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  m141
_journal_page_last  m143
_publ_section_title
;
N-Fluoropyridinium trifluoromethylsulfonate and
1-fluoro-2,4,6-trimethoxy-1,3,5-triazinium hexafluoroantimonate: the first
experimental determination of the F-N^+^ bond length involving Nsp^2^
;
loop_
_publ_author_name
  'Banks, R. Eric'
  'Besheesh, Mohamed K.'
  'Pritchard, Robin G.'
_chemical_formula_moiety  'C5 H5 F N + , C F3 O3 S -'
_chemical_formula_sum  'C6 H5 F4 N1 O3 S1'
_chemical_formula_weight  247.17
_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, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  6.027(2)
_cell_length_b  12.901(4)
_cell_length_c  12.490(3)
_cell_angle_alpha  90
_cell_angle_beta  103.96(3)
_cell_angle_gamma  90
_cell_volume  942.5(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.742
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
  N1 0.4845(7) 0.3394(3) 0.7008(3) 0.0531(10) Uani d . 1 . . N
  C2 0.6397(8) 0.3836(3) 0.6569(4) 0.0549(12) Uani d . 1 . . C
  H2 0.7703 0.4131 0.7017 0.066 Uiso calc R 1 . . H
  C3 0.6059(9) 0.3852(3) 0.5463(4) 0.0623(13) Uani d . 1 . . C
  H3 0.7124 0.416 0.5135 0.075 Uiso calc R 1 . . H
  C4 0.4149(8) 0.3412(3) 0.4839(4) 0.0590(13) Uani d . 1 . . C
  H4 0.3876 0.3418 0.4073 0.071 Uiso calc R 1 . . H
  C5 0.2599(8) 0.2952(4) 0.5349(4) 0.0668(14) Uani d . 1 . . C
  H5 0.1292 0.2643 0.4918 0.08 Uiso calc R 1 . . H
  C6 0.2946(8) 0.2942(3) 0.6472(4) 0.0592(13) Uani d . 1 . . C
  H6 0.1922 0.2639 0.6829 0.071 Uiso calc R 1 . . H
  C7 0.8502(8) 0.0571(4) 0.6254(4) 0.0579(12) Uani d . 1 . . C
  O1 0.5760(5) 0.1016(3) 0.7512(3) 0.0710(10) Uani d . 1 . . O
  O2 0.9300(5) 0.1947(2) 0.7751(3) 0.0642(9) Uani d . 1 . . O
  O3 0.9265(6) 0.0160(3) 0.8310(3) 0.0749(10) Uani d . 1 . . O
  F1 0.5200(6) 0.3388(2) 0.8122(2) 0.0859(10) Uani d . 1 . . F
  F2 0.7626(7) 0.1246(3) 0.5487(2) 0.1118(13) Uani d . 1 . . F
  F3 0.7582(7) -0.0325(3) 0.5950(3) 0.1209(14) Uani d . 1 . . F
  F4 1.0669(5) 0.0510(3) 0.6206(3) 0.0970(11) Uani d . 1 . . F
  S1 0.81716(17) 0.09660(8) 0.76085(8) 0.0453(3) Uani d . 1 . . S
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
  N1 0.068(3) 0.050(2) 0.042(2) 0.010(2) 0.0152(19) 0.0016(16)
  C2 0.052(3) 0.039(3) 0.071(3) -0.005(2) 0.011(2) -0.003(2)
  C3 0.069(3) 0.051(3) 0.072(3) 0.005(3) 0.026(3) 0.013(2)
  C4 0.068(3) 0.060(3) 0.048(3) 0.005(3) 0.013(3) 0.006(2)
  C5 0.060(3) 0.067(3) 0.061(3) -0.007(3) -0.008(3) 0.003(3)
  C6 0.050(3) 0.052(3) 0.081(4) -0.001(2) 0.025(3) 0.009(3)
  C7 0.061(3) 0.063(3) 0.052(3) -0.005(3) 0.018(2) -0.005(2)
  O1 0.0458(18) 0.091(3) 0.081(2) 0.0042(18) 0.0249(16) -0.0070(19)
  O2 0.066(2) 0.060(2) 0.066(2) -0.0070(17) 0.0138(16) -0.0056(16)
  O3 0.086(2) 0.075(2) 0.064(2) 0.023(2) 0.0176(19) 0.0226(18)
  F1 0.116(3) 0.095(2) 0.0461(16) 0.0196(19) 0.0177(16) -0.0005(14)
  F2 0.143(3) 0.136(3) 0.0471(17) 0.023(3) 0.0061(19) 0.0192(19)
  F3 0.162(4) 0.109(3) 0.110(3) -0.065(3) 0.069(2) -0.058(2)
  F4 0.078(2) 0.137(3) 0.091(2) 0.001(2) 0.0484(17) -0.019(2)
  S1 0.0419(6) 0.0506(6) 0.0436(6) 0.0048(6) 0.0110(4) 0.0030(5)
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
  N1 F1 . 1.357(4) y
  N1 C2 . 1.322(6) y
  N1 C6 . 1.315(6) y
  C2 C3 . 1.347(7) y
  C3 C4 . 1.350(6) y
  C4 C5 . 1.385(7) y
  C5 C6 . 1.367(7) y
  C2 H2 . 0.93 ?
  C3 H3 . 0.93 ?
  C4 H4 . 0.93 ?
  C5 H5 . 0.93 ?
  C6 H6 . 0.93 ?
  C7 F3 . 1.299(5) ?
  C7 F2 . 1.308(5) ?
  C7 F4 . 1.324(5) ?
  C7 S1 . 1.823(5) ?
  O1 S1 . 1.430(3) ?
  O2 S1 . 1.427(3) ?
  O3 S1 . 1.416(3) ?