#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010603.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_2010603
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  213
_journal_page_last  214
_publ_section_title
;
2,6-Bis-(3-trifluoromethylpyrazol-1-yl)pyridine
;
loop_
_publ_author_name
  'Halcrow, Malcolm A.'
  'Kilner, Colin A.'
  'Thornton-Pett, Mark'
_chemical_formula_moiety  'C13 H7 F6 N5'
_chemical_formula_sum  'C13 H7 F6 N5'
_chemical_formula_iupac  'C13 H7 F6 N5'
_chemical_formula_weight  347.24
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  15.5849(11)
_cell_length_b  11.6404(6)
_cell_length_c  8.1150(7)
_cell_angle_alpha  90.00
_cell_angle_beta  113.738(3)
_cell_angle_gamma  90.00
_cell_volume  1347.63(17)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.711
_diffrn_ambient_temperature  150(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
  N1  .0000  .90938(19)  -.7500  .0301(5) Uani d S 1 . . N
  C2  .06745(12)  .97009(15)  -.6249(2)  .0290(4) Uani d . 1 . . C
  C3  .07162(13) 1.08899(17)  -.6184(3)  .0333(5) Uani d . 1 . . C
  H3  .1197(16) 1.1240(18)  -.529(3)  .038(6) Uiso d . 1 . . H
  C4  .0000 1.1483(2)  -.7500  .0343(6) Uani d S 1 . . C
  H4  .0000 1.233(3)  -.7500  .035(7) Uiso d S 1 . . H
  N5  .13781(10)  .90447(14)  -.4909(2)  .0307(4) Uani d . 1 . . N
  N6  .21342(11)  .95933(13)  -.3675(2)  .0334(4) Uani d . 1 . . N
  C7  .26270(13)  .87541(15)  -.2613(3)  .0325(5) Uani d . 1 . . C
  C8  .22009(13)  .76699(17)  -.3129(3)  .0344(5) Uani d . 1 . . C
  H8  .2437(16)  .693(2)  -.255(3)  .049(6) Uiso d . 1 . . H
  C9  .13995(13)  .78912(16)  -.4608(3)  .0332(5) Uani d . 1 . . C
  H9  .0889(15)  .7429(18)  -.537(3)  .033(5) Uiso d . 1 . . H
  C10  .35415(14)  .90242(17)  -.1116(3)  .0377(5) Uani d . 1 . . C
  F11  .35959(10)  .85857(12)  .04485(18)  .0583(5) Uani d . 1 . . F
  F12  .42573(9)  .85687(15)  -.1378(2)  .0719(6) Uani d . 1 . . F
  F13  .36999(9) 1.01383(11)  -.0842(2)  .0638(5) Uani d . 1 . . F
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  .0245(10)  .0333(12)  .0300(12)  .000  .0082(9)  .000
  C2  .0247(9)  .0329(10)  .0274(10)  .0007(7)  .0085(8)  .0017(7)
  C3  .0288(9)  .0334(10)  .0314(10)  -.0034(8)  .0056(8)  -.0023(8)
  C4  .0339(14)  .0304(14)  .0342(15)  .000  .0090(12)  .000
  N5  .0256(8)  .0312(8)  .0299(9)  -.0007(6)  .0057(7)  .0007(6)
  N6  .0265(8)  .0345(9)  .0319(9)  -.0008(6)  .0041(7)  .0005(6)
  C7  .0283(9)  .0323(10)  .0323(10)  .0020(7)  .0076(8)  .0014(8)
  C8  .0321(9)  .0323(10)  .0346(11)  .0022(8)  .0093(8)  .0029(8)
  C9  .0298(9)  .0306(10)  .0350(11)  -.0013(8)  .0086(8)  .0004(8)
  C10  .0334(10)  .0353(11)  .0360(11)  .0059(8)  .0053(8)  .0023(8)
  F11  .0579(9)  .0625(9)  .0369(8)  -.0007(7)  .0006(6)  .0085(6)
  F12  .0290(7)  .1090(13)  .0636(11)  .0092(7)  .0039(7)  -.0290(9)
  F13  .0503(8)  .0374(8)  .0665(10)  -.0062(6)  -.0153(7)  .0038(6)
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 C2 . 1.333(2) yes
  C2 C3 . 1.386(3) yes
  C2 N5 . 1.417(2) yes
  C3 H3 .  .90(2) no
  C3 C4 . 1.380(2) yes
  C4 H4 .  .98(3) no
  N5 N6 . 1.360(2) yes
  N5 C9 . 1.363(2) yes
  N6 C7 . 1.324(2) yes
  C7 C8 . 1.409(3) yes
  C7 C10 . 1.487(3) yes
  C8 H8 .  .98(2) no
  C8 C9 . 1.364(3) yes
  C9 H9 .  .95(2) no
  C10 F13 . 1.322(2) no
  C10 F12 . 1.327(2) no
  C10 F11 . 1.339(2) no