#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006329.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_2006329
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  946
_journal_page_last  950
_publ_section_title
;
Three trans-Diphenylperfluorotrienes
;
loop_
_publ_author_name
 'Swenson, Dale C.'
 'Morken, Peter A.'
 'Burton, Donald J.'
_chemical_formula_sum  'C18 F16'
_chemical_formula_weight  520.18
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_h-m  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
 'x,y,z'
 '-x,-y,-z'
_cell_length_a  5.7009(8)
_cell_length_b  10.509(2)
_cell_length_c  9.420(2)
_cell_angle_alpha  123.780(10)
_cell_angle_beta  102.660(10)
_cell_angle_gamma  94.080(10)
_cell_volume  444.5(4)
_cell_formula_units_z  1
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.94
_diffrn_ambient_temperature  293
_refine_ls_R_factor_obs   .053
_refine_ls_wR_factor_obs   .061
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
 C1  .4228(5)  .4924(3)  .4356(3)  .0535(9) Uani ?
 C2  .2596(5)  .4775(3)  .3014(3)  .0497(8) Uani ?
 C3  .1523(5)  .3240(2)  .1218(3)  .0458(7) Uani ?
 C4  -.0619(5)  .2236(3)  .0813(3)  .0514(8) Uani ?
 C5  -.1633(6)  .0818(3)  -.0865(3)  .0560(9) Uani ?
 C6  -.0516(6)  .0381(3)  -.2150(3)  .0576(9) Uani ?
 C7  .1600(6)  .1340(3)  -.1797(3)  .0572(9) Uani ?
 C8  .2606(5)  .2760(3)  -.0119(3)  .0510(8) Uani ?
 C9  .1757(6)  .6178(3)  .3253(4)  .0670(10)
 Uani ?
 F4  -.1745(4)  .2626(2)  .2050(2)  .0756(7) Uani ?
 F5  -.3682(4)  -.0139(2)  -.1207(2)  .0847(8) Uani ?
 F6  -.1493(4)  -.0997(2)  -.3760(2)  .0874(8) Uani ?
 F7  .2705(4)  .0923(2)  -.3050(2)  .0871(8) Uani ?
 F8  .4677(3)  .3676(2)  .0201(2)  .0755(7) Uani ?
 F9A  .2829(5)  .7482(2)  .4857(3)  .1021(9) Uani ?
 F9B  .2174(6)  .6399(2)  .2067(3)  .1240(10)
  Uani ?
 F9C  -.0613(4)  .6011(2)  .2976(4)  .1220(10)
   Uani ?
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  .0540(10)
  .0510(10)
  .0423(9)  .0100(10)
   .0060(10)
   .0234(7)
 C2  .0500(10)
  .0480(10)
  .0377(8)  .0110(10)
   .0032(9)  .0215(6)
 C3  .0500(10)
  .0431(8)  .0392(8)  .0118(9)  .0041(9)  .0243(6)
 C4  .0550(10)
  .0540(10)
  .0446(8)  .0150(10)
   .0137(9)  .0294(6)
 C5  .053(2)  .0500(10)
  .0550(10)
  .0050(10)
  .0050(10)
  .0298(7)
 C6  .067(2)  .0460(10)
  .0410(10)
  .0130(10)
  .0040(10)
  .0192(7)
 C7  .072(2)  .0590(10)
  .0444(9)  .0250(10)
   .0220(10)
   .0297(7)
 C8  .0500(10)
  .0530(9)  .0520(9)  .0130(10)
 .0120(10)
 .0335(6)
 C9  .075(2)  .0500(10)
  .0520(10)
  .0170(10)
  .0010(10)
  .0229(8)
 F4  .0770(10)
  .0831(9)  .0615(6)  .0109(9)  .0296(7)  .0376(5)
 F5  .0730(10)
  .0719(9)  .0823(9)  -.0103(9)  .0105(9)  .0375(6)
 F6  .1050(10)
  .0566(9)  .0495(8)  .0070(10)
 .0050(10)
 .0099(7)
 F7  .1090(10)
  .0870(10)
  .0621(7)  .0280(10)
   .0433(7)  .0360(6)
 F8  .0680(10)
  .0769(8)  .0772(7)  .0051(8)  .0232(7)  .0436(5)
 F9A  .112(2)  .0501(8)  .0760(10)
 .0165(9)  -.0140(10)
   .0130(7)
 F9B  .201(2)  .1064(8)  .1179(9)  .0770(10)
  .0620(10)
  .0877(5)
 F9C  .0720(10)
   .0739(9)  .161(2)  .0276(8)  -.0040(10)
   .0470(10)
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 C1 . 2_666 1.252(6) yes
 C1 C2 . . 1.316(4) yes
 C2 C3 . . 1.486(4) yes
 C2 C9 . . 1.494(4) yes
 C3 C4 . . 1.384(4) ?
 C3 C8 . . 1.378(4) ?
 C4 C5 . . 1.383(4) ?
 C4 F4 . . 1.331(3) ?
 C5 C6 . . 1.358(5) ?
 C5 F5 . . 1.336(4) ?
 C6 C7 . . 1.364(5) ?
 C6 F6 . . 1.335(3) ?
 C7 C8 . . 1.383(4) ?
 C7 F7 . . 1.331(4) ?
 C8 F8 . . 1.331(4) ?
 C9 F9A . . 1.307(4) ?
 C9 F9B . . 1.326(4) ?
 C9 F9C . . 1.298(4) ?