#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/7/7051204.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_7051204
_journal_name_full  'New Journal of Chemistry'
_journal_year      2001
loop_
_publ_author_name
'Batsanov, A. S.'
'Collings, J. C.'
'Howard, Judith A. K.'
'Marder, Todd B.'
'Roscoe, K. P.'
'Stimson, L. M.'
'Thomas, Rhodri Li'
_publ_section_title
;
Arene-perfluoroarene interactions in crystal engineering 3: single
crystal structure of 1:1 complexes of octafluoronapthalene with fused ring
polyaromatic compounds
;
_chemical_melting_point  '172--174\% C'
_chemical_formula_moiety  'C10 F8,C14 H10'
_chemical_formula_sum  'C24 H10 F8'
_chemical_formula_weight  450.32
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a  6.776(2)
_cell_length_b  18.180(6)
_cell_length_c  7.666(3)
_cell_angle_alpha  90.00
_cell_angle_beta  102.45(1)
_cell_angle_gamma  90.00
_cell_volume  922.1(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.622
_diffrn_ambient_temperature  120(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
F1 F 0.3962(2) 0.60662(8) 0.1925(2) 0.0626(6) Uani 1 1 d . . .
F2 F 0.4749(2) 0.70922(8) 0.4490(3) 0.0749(6) Uani 1 1 d . . .
F3 F 0.5921(2) 0.67112(9) 0.7958(2) 0.0756(6) Uani 1 1 d . . .
F4 F 0.6300(2) 0.53051(9) 0.8940(2) 0.0630(6) Uani 1 1 d . . .
C1 C 0.4520(4) 0.58504(15) 0.3642(4) 0.0415(7) Uani 1 1 d . . .
C2 C 0.4917(4) 0.63766(13) 0.4919(4) 0.0480(8) Uani 1 1 d . . .
C3 C 0.5520(4) 0.61793(15) 0.6710(4) 0.0490(8) Uani 1 1 d . . .
C4 C 0.5711(4) 0.54666(15) 0.7195(4) 0.0403(7) Uani 1 1 d . . .
C5 C 0.5307(3) 0.48988(13) 0.5918(3) 0.0342(6) Uani 1 1 d . . .
C6 C 0.4791(7) 0.8353(3) -0.0537(8) 0.0328(13) Uiso 0.50 1 d P . .
H6 H 0.4453 0.8038 -0.1563 0.039 Uiso 0.50 1 d PR . .
C7 C 0.5307(7) 0.8077(3) 0.1187(7) 0.0359(13) Uiso 0.50 1 d P . .
H7 H 0.5321 0.7553 0.1334 0.043 Uiso 0.50 1 d PR . .
C8 C 0.5808(7) 0.8529(3) 0.2672(7) 0.0372(13) Uiso 0.50 1 d P . .
H8 H 0.6165 0.8317 0.3845 0.045 Uiso 0.50 1 d PR . .
C9 C 0.5773(7) 0.9283(3) 0.2469(8) 0.0321(11) Uiso 0.50 1 d P . .
H9 H 0.6108 0.9595 0.3502 0.039 Uiso 0.50 1 d PR . .
C10 C 0.5648(7) 1.0905(3) 0.1926(7) 0.0282(11) Uiso 0.50 1 d P . .
H10 H 0.6009 1.0719 0.3125 0.034 Uiso 0.50 1 d PR . .
C11 C 0.5593(7) 1.1651(3) 0.1646(7) 0.0353(12) Uiso 0.50 1 d P . .
H11 H 0.5895 1.1987 0.2634 0.042 Uiso 0.50 1 d PR . .
C12 C 0.5065(7) 1.1921(3) -0.0140(8) 0.0326(12) Uiso 0.50 1 d P . .
H12 H 0.5012 1.2442 -0.0351 0.039 Uiso 0.50 1 d PR . .
C13 C 0.4642(7) 1.1457(3) -0.1526(7) 0.0335(12) Uiso 0.50 1 d P . .
H13 H 0.4315 1.1647 -0.2722 0.040 Uiso 0.50 1 d PR . .
C14 C 0.4210(7) 1.0191(3) -0.2729(6) 0.0327(11) Uiso 0.50 1 d P . .
H14 H 0.3843 1.0391 -0.3914 0.039 Uiso 0.50 1 d PR . .
C15 C 0.4269(7) 0.9458(3) -0.2488(7) 0.0335(12) Uiso 0.50 1 d P . .
H15 H 0.3971 0.9138 -0.3506 0.040 Uiso 0.50 1 d PR . .
C16 C 0.4771(7) 0.9139(3) -0.0742(7) 0.0281(11) Uiso 0.50 1 d P . .
C17 C 0.5248(7) 0.9606(3) 0.0761(7) 0.0247(12) Uiso 0.50 1 d P . .
C18 C 0.5197(6) 1.0408(3) 0.0505(6) 0.0261(11) Uiso 0.50 1 d P . .
C19 C 0.4670(7) 1.0680(3) -0.1269(8) 0.0274(12) Uiso 0.50 1 d P . .
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
F1 0.0519(10) 0.0682(12) 0.0687(12) 0.0313(8) 0.0151(9) 0.0074(8)
F2 0.0560(10) 0.0285(9) 0.1478(18) 0.0128(9) 0.0384(11) 0.0046(8)
F3 0.0575(11) 0.0625(12) 0.1133(16) -0.0482(10) 0.0325(10) -0.0126(9)
F4 0.0535(10) 0.0894(14) 0.0465(11) -0.0103(8) 0.0118(8) -0.0056(9)
C1 0.0297(15) 0.0413(17) 0.0556(19) 0.0117(14) 0.0143(13) 0.0052(12)
C2 0.0336(15) 0.0258(15) 0.090(2) 0.0066(15) 0.0247(15) 0.0048(11)
C3 0.0331(16) 0.0430(18) 0.075(2) -0.0221(16) 0.0195(14) -0.0063(13)
C4 0.0293(14) 0.0502(19) 0.0422(18) -0.0039(13) 0.0095(12) -0.0009(12)
C5 0.0216(12) 0.0362(15) 0.0461(15) 0.0033(12) 0.0106(11) 0.0006(11)
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
F1 C1 1.347(3) . ?
F2 C2 1.341(3) . ?
F3 C3 1.346(3) . ?
F4 C4 1.343(3) . ?
C1 C2 1.354(4) . ?
C1 C5 1.402(3) 3_666 ?
C2 C3 1.392(4) . ?
C3 C4 1.347(4) . ?
C4 C5 1.409(3) . ?
C5 C1 1.402(3) 3_666 ?
C5 C5 1.427(5) 3_666 ?
C6 C7 1.386(8) . ?
C6 C16 1.437(7) . ?
C7 C8 1.385(7) . ?
C8 C9 1.380(7) . ?
C9 C17 1.409(7) . ?
C10 C11 1.371(7) . ?
C10 C18 1.397(7) . ?
C11 C12 1.426(8) . ?
C12 C13 1.339(8) . ?
C13 C19 1.426(8) . ?
C14 C15 1.344(7) . ?
C14 C19 1.411(6) . ?
C15 C16 1.431(7) . ?
C16 C17 1.411(7) . ?
C17 C18 1.472(7) . ?
C18 C19 1.418(8) . ?