data_7051205
_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  '248--250\% C'
_chemical_formula_moiety  'C10 F8,C16 H10'
_chemical_formula_sum  'C26 H10 F8'
_chemical_formula_weight  474.34
_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  6.725(1)
_cell_length_b  8.864(1)
_cell_length_c  9.488(1)
_cell_angle_alpha  107.51(1)
_cell_angle_beta  105.23(1)
_cell_angle_gamma  106.82(1)
_cell_volume  476.9(1)
_cell_formula_units_Z  1
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.652
_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 0.3891(2) 0.14979(16) 0.51281(15) 0.0321(4) Uani 1 1 d . . .
F2 F 0.2314(2) 0.02898(16) 0.19297(16) 0.0395(4) Uani 1 1 d . . .
F3 F 0.2519(2) 0.24496(17) 0.04342(14) 0.0362(4) Uani 1 1 d . . .
F4 F 0.4302(2) 0.58963(17) 0.21227(15) 0.0316(4) Uani 1 1 d . . .
C1 C 0.4016(3) 0.2628(3) 0.4434(3) 0.0231(5) Uani 1 1 d . . .
C2 C 0.3216(4) 0.2002(3) 0.2822(3) 0.0270(6) Uani 1 1 d . . .
C3 C 0.3320(4) 0.3123(3) 0.2038(3) 0.0257(5) Uani 1 1 d . . .
C4 C 0.4211(3) 0.4856(3) 0.2916(3) 0.0222(5) Uani 1 1 d . . .
C5 C 0.5057(3) 0.5579(3) 0.4602(3) 0.0198(5) Uani 1 1 d . . .
C6 C 0.7820(4) 0.3044(3) 0.0795(3) 0.0286(6) Uani 1 1 d . . .
H6 H 0.721(4) 0.249(3) -0.031(3) 0.032(7) Uiso 1 1 d . . .
C7 C 0.7809(4) 0.2024(3) 0.1654(3) 0.0267(6) Uani 1 1 d . . .
H7 H 0.719(4) 0.081(3) 0.113(3) 0.033(7) Uiso 1 1 d . . .
C8 C 0.8657(3) 0.2765(3) 0.3327(3) 0.0219(5) Uani 1 1 d . . .
C9 C 0.9554(3) 0.4598(3) 0.4147(3) 0.0200(5) Uani 1 1 d . . .
C10 C 0.9572(3) 0.5639(3) 0.3245(3) 0.0219(5) Uani 1 1 d . . .
C11 C 0.8684(4) 0.4828(3) 0.1574(3) 0.0262(6) Uani 1 1 d . . .
H11 H 0.869(4) 0.552(3) 0.095(3) 0.027(6) Uiso 1 1 d . . .
C12 C 0.8677(4) 0.1760(3) 0.4274(3) 0.0257(5) Uani 1 1 d . . .
H12 H 0.807(4) 0.055(3) 0.373(3) 0.034(7) Uiso 1 1 d . . .
C13 C 0.9503(4) 0.2510(3) 0.5885(3) 0.0254(6) Uani 1 1 d . . .
H13 H 0.950(4) 0.188(3) 0.649(3) 0.040(7) Uiso 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
F1 0.0375(8) 0.0259(7) 0.0435(9) 0.0229(6) 0.0198(7) 0.0141(6)
F2 0.0425(9) 0.0238(8) 0.0399(9) 0.0036(6) 0.0144(7) 0.0078(7)
F3 0.0339(8) 0.0463(9) 0.0215(8) 0.0083(6) 0.0072(6) 0.0155(7)
F4 0.0340(8) 0.0413(8) 0.0322(8) 0.0257(6) 0.0154(6) 0.0188(7)
C1 0.0158(12) 0.0271(13) 0.0330(14) 0.0176(11) 0.0123(10) 0.0093(10)
C2 0.0217(13) 0.0226(12) 0.0334(14) 0.0071(11) 0.0121(11) 0.0076(10)
C3 0.0185(12) 0.0358(14) 0.0203(13) 0.0079(11) 0.0079(10) 0.0106(11)
C4 0.0180(12) 0.0326(13) 0.0255(13) 0.0196(11) 0.0102(10) 0.0130(11)
C5 0.0132(11) 0.0263(13) 0.0260(13) 0.0140(10) 0.0094(10) 0.0110(10)
C6 0.0268(13) 0.0375(14) 0.0232(14) 0.0113(12) 0.0103(11) 0.0159(11)
C7 0.0215(13) 0.0302(14) 0.0282(14) 0.0097(11) 0.0103(10) 0.0114(11)
C8 0.0153(12) 0.0256(13) 0.0288(13) 0.0130(10) 0.0106(10) 0.0098(10)
C9 0.0129(11) 0.0265(12) 0.0251(12) 0.0132(10) 0.0099(9) 0.0088(9)
C10 0.0157(11) 0.0309(13) 0.0270(13) 0.0163(10) 0.0111(10) 0.0126(10)
C11 0.0253(13) 0.0401(14) 0.0277(14) 0.0221(12) 0.0158(11) 0.0187(11)
C12 0.0236(13) 0.0231(13) 0.0341(15) 0.0131(11) 0.0145(11) 0.0099(11)
C13 0.0238(13) 0.0311(14) 0.0346(15) 0.0227(12) 0.0155(11) 0.0153(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 1.350(2) . ?
F2 C2 1.346(3) . ?
F3 C3 1.342(2) . ?
F4 C4 1.353(2) . ?
C1 C2 1.350(3) . ?
C1 C5 1.415(3) 2_666 ?
C2 C3 1.405(3) . ?
C3 C4 1.359(3) . ?
C4 C5 1.410(3) . ?
C5 C1 1.415(3) 2_666 ?
C5 C5 1.442(4) 2_666 ?
C6 C11 1.387(3) . ?
C6 C7 1.387(3) . ?
C6 H6 0.93(2) . ?
C7 C8 1.399(3) . ?
C7 H7 0.94(2) . ?
C8 C9 1.427(3) . ?
C8 C12 1.443(3) . ?
C9 C9 1.426(4) 2_766 ?
C9 C10 1.435(3) . ?
C10 C11 1.398(3) . ?
C10 C13 1.445(3) 2_766 ?
C11 H11 0.97(2) . ?
C12 C13 1.347(3) . ?
C12 H12 0.94(2) . ?
C13 C10 1.445(3) 2_766 ?
C13 H13 0.92(2) . ?