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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/7050998.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_7050998
_journal_name_full  'New Journal of Chemistry'
_journal_year       2002
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
'Collings, Jonathan C.'
'Roscoe, Karl P.'
'Batsanov, Andrei S.'
'Stimson, Lorna M.'
'Clark, Stewart J.'
'Howard, Judith A. K.'
'Marder, Todd B.'
_publ_section_title
;
Arene =96 perfluoroarene interactions in crystal engineering 8.
Structures of 1:1 complexes of hexafluorobenzene with
fused-ring polyaromatic hydrocarbons
;
_chemical_formula_moiety  'C16 H10,C6 F6'
_chemical_formula_sum  'C22 H10 F6'
_chemical_formula_weight  388.30
_symmetry_cell_setting  Monoclinic
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  6.9467(14)
_cell_length_b  13.331(3)
_cell_length_c  9.3010(19)
_cell_angle_alpha  90.00
_cell_angle_beta  106.67(3)
_cell_angle_gamma  90.00
_cell_volume  825.2(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  200(2)
_exptl_crystal_density_diffrn  1.563
_diffrn_ambient_temperature  200(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6166(2) 0.57431(14) -0.3242(2) 0.0369(4) Uani 1 1 d . . .
C2 C 0.7174(3) 0.55552(17) -0.1729(2) 0.0474(5) Uani 1 1 d . . .
H2 H 0.7600 0.6101 -0.1056 0.038(5) Uiso 1 1 calc R . .
C3 C 0.7550(3) 0.45906(18) -0.1209(2) 0.0509(6) Uani 1 1 d . . .
H3 H 0.8232 0.4478 -0.0181 0.060(6) Uiso 1 1 calc R . .
C4 C 0.6950(3) 0.37762(17) -0.2167(2) 0.0465(5) Uani 1 1 d . . .
H4 H 0.7245 0.3115 -0.1785 0.058(6) Uiso 1 1 calc R . .
C5 C 0.5925(2) 0.39145(14) -0.3672(2) 0.0365(4) Uani 1 1 d . . .
C6 C 0.5517(2) 0.49249(13) -0.42307(18) 0.0297(4) Uani 1 1 d . . .
C7 C 0.5765(3) 0.67347(15) -0.3842(2) 0.0435(5) Uani 1 1 d . . .
H7 H 0.6213 0.7293 -0.3200 0.056(6) Uiso 1 1 calc R . .
C8 C 0.5236(3) 0.31021(14) -0.4698(2) 0.0395(4) Uani 1 1 d . . .
H8 H 0.5488 0.2432 -0.4346 0.050(6) Uiso 1 1 calc R . .
C11 C 0.9863(3) 0.60248(14) -0.5193(2) 0.0395(4) Uani 1 1 d . . .
C12 C 1.0783(3) 0.56248(15) -0.3797(2) 0.0405(5) Uani 1 1 d . . .
C13 C 1.0925(3) 0.46016(15) -0.3607(2) 0.0395(4) Uani 1 1 d . . .
F11 F 0.97481(19) 0.70215(9) -0.53766(15) 0.0577(4) Uani 1 1 d . . .
F12 F 1.15421(19) 0.62337(10) -0.26228(13) 0.0578(4) Uani 1 1 d . . .
F13 F 1.18356(17) 0.42114(10) -0.22572(12) 0.0561(4) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0302(8) 0.0428(11) 0.0406(10) -0.0050(8) 0.0144(7) -0.0019(7)
C2 0.0386(10) 0.0679(15) 0.0344(10) -0.0102(9) 0.0083(8) -0.0037(9)
C3 0.0419(10) 0.0747(16) 0.0336(10) 0.0040(10) 0.0069(8) -0.0016(10)
C4 0.0416(10) 0.0504(12) 0.0490(11) 0.0172(10) 0.0156(9) 0.0041(9)
C5 0.0296(8) 0.0413(11) 0.0412(10) 0.0030(8) 0.0145(7) 0.0002(7)
C6 0.0246(7) 0.0349(9) 0.0318(8) -0.0012(7) 0.0118(6) -0.0003(6)
C7 0.0414(10) 0.0378(11) 0.0536(11) -0.0085(9) 0.0174(9) -0.0025(8)
C8 0.0386(9) 0.0258(9) 0.0562(12) 0.0033(8) 0.0170(8) -0.0001(7)
C11 0.0371(9) 0.0355(11) 0.0499(11) -0.0008(8) 0.0190(8) -0.0017(8)
C12 0.0346(9) 0.0477(12) 0.0426(10) -0.0101(9) 0.0166(8) -0.0071(8)
C13 0.0314(9) 0.0506(11) 0.0383(10) 0.0058(8) 0.0127(8) 0.0025(8)
F11 0.0627(7) 0.0371(7) 0.0775(9) 0.0029(6) 0.0266(7) 0.0016(5)
F12 0.0615(8) 0.0619(8) 0.0507(7) -0.0191(6) 0.0172(6) -0.0159(6)
F13 0.0510(7) 0.0718(9) 0.0438(7) 0.0116(6) 0.0106(5) 0.0059(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.403(3) . ?
C1 C6 1.415(2) . ?
C1 C7 1.431(3) . ?
C2 C3 1.372(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C5 C8 1.432(3) . ?
C5 C6 1.442(3) . ?
C6 C6 1.419(3) 3_664 ?
C7 C8 1.353(3) 3_664 ?
C7 H7 0.9500 . ?
C8 C7 1.353(3) 3_664 ?
C8 H8 0.9500 . ?
C11 F11 1.339(2) . ?
C11 C13 1.376(3) 3_764 ?
C11 C12 1.379(3) . ?
C12 F12 1.341(2) . ?
C12 C13 1.375(3) . ?
C13 F13 1.339(2) . ?
C13 C11 1.376(3) 3_764 ?
_cod_database_code 7050998