#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012303.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_2012303
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1303
_journal_page_last  1305
_publ_section_title
;
Hexafluorobenzene--trans-stilbene (1/1)
;
loop_
_publ_author_name
_publ_author_footnote
  'Batsanov, Andrei S.' .
  'Howard, Judith A. K.' .
  'Marder, Todd B.'
  'Robins, Edward G.' .
_chemical_formula_moiety  'C6 F6, C14 H12'
_chemical_formula_sum  'C20 H12 F6'
_chemical_formula_iupac  'C6 F6, C14 H12'
_chemical_formula_weight  366.30
_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  11.401(3)
_cell_length_b  6.118(2)
_cell_length_c  12.262(4)
_cell_angle_alpha  90.00
_cell_angle_beta  107.09(2)
_cell_angle_gamma  90.00
_cell_volume  817.5(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.488
_diffrn_ambient_temperature  120(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
  C1  .3941(3)  .4501(6)  .5970(3)  .0293(9) Uani d . 1 . . C
  C2  .3226(3)  .2752(7)  .6122(3)  .0317(9) Uani d . 1 . . C
  H2  .315(4)  .143(8)  .563(4)  .046(12) Uiso d . 1 . . H
  C3  .2619(4)  .2807(7)  .6944(3)  .0340(9) Uani d . 1 . . C
  H3  .210(4)  .151(7)  .704(3)  .038(11) Uiso d . 1 . . H
  C4  .2694(3)  .4634(7)  .7625(3)  .0343(9) Uani d . 1 . . C
  H4  .226(4)  .473(7)  .821(3)  .037(11) Uiso d . 1 . . H
  C5  .3391(3)  .6422(7)  .7481(3)  .0333(9) Uani d . 1 . . C
  H5  .343(4)  .774(7)  .798(4)  .041(12) Uiso d . 1 . . H
  C6  .4013(3)  .6356(7)  .6662(3)  .0317(9) Uani d . 1 . . C
  H6  .455(4)  .759(7)  .663(3)  .031(10) Uiso d . 1 . . H
  C7  .4596(3)  .4298(7)  .5088(3)  .0320(9) Uani d . 1 . . C
  H7  .443(4)  .284(8)  .458(4)  .052(13) Uiso d . 1 . . H
  C8  .0128(4)  .3535(8)  .4202(3)  .0427(11) Uani d . 1 . . C
  C9  .0752(4)  .5457(8)  .4346(3)  .0420(11) Uani d . 1 . . C
  C10  .0627(4)  .6928(7)  .5141(4)  .0444(11) Uani d . 1 . . C
  F1  .0240(3)  .2090(7)  .3421(3)  .1042(16) Uani d . 1 . . F
  F2  .1500(3)  .5884(7)  .3707(3)  .0932(15) Uani d . 1 . . F
  F3  .1249(3)  .8817(5)  .5263(4)  .0995(16) 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
  C1  .0243(18)  .038(2)  .0244(17)  .0043(16)  .0050(14)  .0039(16)
  C2  .030(2)  .030(2)  .034(2)  .0003(16)  .0066(16)  .0001(17)
  C3  .031(2)  .034(2)  .038(2)  -.0014(17)  .0099(17)  .0072(17)
  C4  .029(2)  .047(2)  .0269(18)  .0037(18)  .0085(16)  .0045(18)
  C5  .0267(19)  .040(2)  .032(2)  -.0018(17)  .0076(16)  -.0089(18)
  C6  .0257(19)  .034(2)  .034(2)  -.0044(17)  .0068(15)  .0030(17)
  C7  .032(2)  .035(2)  .0277(18)  -.0018(16)  .0068(15)  .0005(17)
  C8  .034(2)  .051(3)  .036(2)  .015(2)  -.0013(18)  -.019(2)
  C9  .026(2)  .067(3)  .035(2)  .009(2)  .0132(17)  .018(2)
  C10  .029(2)  .023(2)  .067(3)  -.0051(17)  -.008(2)  .005(2)
  F1  .078(2)  .138(3)  .073(2)  .054(2)  -.0149(17)  -.071(2)
  F2  .0393(16)  .184(4)  .0660(19)  .022(2)  .0308(14)  .064(2)
  F3  .0492(18)  .0328(16)  .177(4)  -.0151(14)  -.029(2)  .019(2)
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 . 1.390(5) ?
  C1 C6 . 1.405(5) ?
  C1 C7 . 1.490(5) yes
  C2 C3 . 1.381(5) ?
  C2 H2 . 1.00(5) ?
  C3 C4 . 1.383(6) ?
  C3 H3 . 1.01(4) ?
  C4 C5 . 1.393(6) ?
  C4 H4 .  .99(4) ?
  C5 C6 . 1.390(5) ?
  C5 H5 . 1.00(4) ?
  C6 H6 .  .98(4) ?
  C7 C7 3_666 1.323(8) yes
  C7 H7 . 1.07(5) ?
  C8 F1 . 1.337(5) yes
  C8 C9 . 1.359(7) yes
  C8 C10 3_566 1.370(7) yes
  C9 F2 . 1.342(5) yes
  C9 C10 . 1.365(6) yes
  C10 F3 . 1.341(5) yes
  C10 C8 3_566 1.370(7) ?