#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/11/2011188.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_2011188
loop_
_publ_author_name
'Swenson, Dale C.'
'Gao, Xiaobang'
'Burton, Donald J.'
_publ_section_title
;
 (1E,3E,5E)-1,2,3,4,5,6-Hexafluoro-1,6-diphenylhexatriene
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1040
_journal_page_last               1041
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C18 H10 F6'
_chemical_formula_sum            'C18 H10 F6'
_chemical_formula_weight         340.26
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.760(10)
_cell_angle_beta                 94.260(10)
_cell_angle_gamma                65.750(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1380(10)
_cell_length_b                   10.793(2)
_cell_length_c                   8.2490(10)
_cell_measurement_temperature    210(2)
_cell_volume                     739.6(2)
_diffrn_ambient_temperature      210(2)
_exptl_crystal_density_diffrn    1.528
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011188
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 .0435(12) .0494(13) .0461(13) -.0150(10) -.0023(10) .0001(10)
F1 .0760(10) .0684(9) .0759(10) -.0382(8) -.0302(8) .0197(8)
C2 .0398(12) .0515(14) .0567(14) -.0158(11) -.0046(11) .0014(11)
F2 .0547(9) .0675(10) .1184(14) -.0301(8) -.0296(9) .0313(9)
C3 .0499(14) .0444(13) .063(2) -.0184(11) .0011(12) .0000(11)
F3 .0498(8) .0467(8) .1265(15) -.0165(7) -.0023(9) .0019(8)
C4 .0499(14) .0477(13) .0545(14) -.0195(11) .0011(11) -.0047(11)
F4 .0523(8) .0559(9) .0925(11) -.0196(7) .0043(8) -.0277(8)
C5 .0413(12) .0527(13) .0470(13) -.0165(11) .0045(11) -.0038(11)
F5 .0552(8) .0750(10) .0687(9) -.0309(7) .0209(7) -.0246(8)
C6 .0413(12) .0455(12) .0427(12) -.0131(10) .0038(10) .0011(10)
F6 .0593(8) .0617(8) .0638(9) -.0303(7) .0226(7) -.0138(7)
C7 .0452(12) .0480(13) .0438(12) -.0180(10) .0095(10) -.0070(10)
C8 .0578(15) .0515(14) .0576(15) -.0215(12) .0030(12) -.0002(11)
C9 .086(2) .0514(15) .068(2) -.0337(14) .017(2) -.0036(13)
C10 .082(2) .073(2) .067(2) -.049(2) .023(2) -.0190(15)
C11 .065(2) .082(2) .061(2) -.043(2) -.0002(13) -.0093(14)
C12 .0577(15) .0563(14) .0561(15) -.0258(12) .0034(12) -.0021(12)
C13 .0412(12) .0396(11) .0442(12) -.0122(10) -.0003(10) .0035(9)
C14 .0432(12) .0511(13) .0592(15) -.0166(11) .0049(11) -.0075(11)
C15 .060(2) .0519(14) .069(2) -.0222(13) .0024(14) -.0128(12)
C16 .062(2) .0497(14) .083(2) -.0274(13) .0005(15) .0015(13)
C17 .071(2) .063(2) .084(2) -.0350(14) .025(2) -.0009(15)
C18 .072(2) .0531(14) .062(2) -.0303(13) .0195(14) -.0073(12)
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
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
C1 .4979(3) .7999(2) .2747(3) .0480(6) Uani d . 1 . C
F1 .3703(2) .8514(2) .1642(2) .0723(5) Uani d . 1 . F
C2 .5281(3) .6768(2) .3303(3) .0507(6) Uani d . 1 . C
F2 .6617(2) .6131(2) .4307(2) .0802(5) Uani d . 1 . F
C3 .4352(3) .5968(2) .3005(3) .0530(6) Uani d . 1 . C
F3 .5264(2) .46226(14) .2918(2) .0759(5) Uani d . 1 . F
C4 .2762(3) .6379(2) .2924(3) .0511(6) Uani d . 1 . C
F4 .1864(2) .76861(14) .3238(2) .0681(5) Uani d . 1 . F
C5 .1833(3) .5574(2) .2646(3) .0479(6) Uani d . 1 . C
F5 .0607(2) .59361(15) .3616(2) .0642(4) Uani d . 1 . F
C6 .2036(3) .4577(2) .1600(3) .0447(5) Uani d . 1 . C
F6 .3244(2) .43336(14) .0607(2) .0590(4) Uani d . 1 . F
C7 .5783(3) .8909(2) .3122(3) .0457(5) Uani d . 1 . C
C8 .5230(3) 1.0142(2) .2271(3) .0560(6) Uani d . 1 . C
H8 .4376 1.0366 .1482 .067 Uiso calc R 1 . H
C9 .5947(4) 1.1034(3) .2598(4) .0661(7) Uani d . 1 . C
H9 .5565 1.1861 .2035 .079 Uiso calc R 1 . H
C10 .7213(4) 1.0708(3) .3745(4) .0673(8) Uani d . 1 . C
H10 .7695 1.1309 .3954 .081 Uiso calc R 1 . H
C11 .7771(3) .9497(3) .4588(3) .0657(7) Uani d . 1 . C
H11 .8627 .9282 .5373 .079 Uiso calc R 1 . H
C12 .7075(3) .8593(3) .4281(3) .0559(6) Uani d . 1 . C
H12 .7471 .7769 .4851 .067 Uiso calc R 1 . H
C13 .1195(3) .3690(2) .1339(3) .0433(5) Uani d . 1 . C
C14 .1655(3) .2723(2) .0137(3) .0521(6) Uani d . 1 . C
H14 .2491 .2654 -.0486 .063 Uiso calc R 1 . H
C15 .0898(3) .1863(3) -.0154(3) .0608(7) Uani d . 1 . C
H15 .1229 .1219 -.0963 .073 Uiso calc R 1 . H
C16 -.0337(3) .1951(3) .0744(4) .0637(7) Uani d . 1 . C
H16 -.0844 .1367 .0555 .076 Uiso calc R 1 . H
C17 -.0823(3) .2913(3) .1929(4) .0690(8) Uani d . 1 . C
H17 -.1677 .2987 .2528 .083 Uiso calc R 1 . H
C18 -.0060(3) .3772(3) .2245(3) .0600(7) Uani d . 1 . C
H18 -.0388 .4406 .3065 .072 Uiso calc R 1 . H
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
C1 C2 . 1.322(3) yes
C1 F1 . 1.350(3) yes
C1 C7 . 1.467(3) yes
C2 F2 . 1.350(3) yes
C2 C3 . 1.447(3) yes
C3 C4 . 1.330(3) yes
C3 F3 . 1.349(3) yes
C4 F4 . 1.342(3) yes
C4 C5 . 1.448(3) yes
C5 C6 . 1.332(3) yes
C5 F5 . 1.347(2) yes
C6 F6 . 1.360(2) yes
C6 C13 . 1.459(3) yes
C7 C12 . 1.391(3) yes
C7 C8 . 1.392(3) ?
C8 C9 . 1.384(4) ?
C8 H8 . .93 ?
C9 C10 . 1.367(4) ?
C9 H9 . .93 ?
C10 C11 . 1.370(4) ?
C10 H10 . .93 ?
C11 C12 . 1.378(4) ?
C11 H11 . .93 ?
C12 H12 . .93 ?
C13 C18 . 1.386(3) ?
C13 C14 . 1.387(3) ?
C14 C15 . 1.376(3) ?
C14 H14 . .93 ?
C15 C16 . 1.365(4) ?
C15 H15 . .93 ?
C16 C17 . 1.375(4) ?
C16 H16 . .93 ?
C17 C18 . 1.382(4) ?
C17 H17 . .93 ?
C18 H18 . .93 ?