#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012304.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_2012304
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1306
_journal_page_last  1307
_publ_section_title
;
Octafluoronaphthalene-tetrathiafulvalene (1/1)
;
loop_
_publ_author_name
  'Batsanov, Andrei S.'
  'Collings, Jonathan C.'
  'Howard, Judith A. K.'
  'Marder, Todd B.'
  'Perepichka, Dmitrii F.'
_chemical_name_common  OFN-TTF
_chemical_formula_moiety  'C10 F8 , C6 H4 S4'
_chemical_formula_sum  'C16 H4 F8 S4'
_chemical_formula_weight  476.43
_chemical_melting_point  .383E-305
_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  8.581(3)
_cell_length_b  6.321(2)
_cell_length_c  15.355(2)
_cell_angle_alpha  90
_cell_angle_beta  98.160(10)
_cell_angle_gamma  90
_cell_volume  824.4(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.919
_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
  F1  .19709(9)  .14546(12)  .43977(5)  .02391(17) Uani d . 1 . . F
  F2  .21917(9)  .39832(14)  .30206(5)  .02555(17) Uani d . 1 . . F
  F3  .08230(10)  .78456(14)  .28991(5)  .02926(19) Uani d . 1 . . F
  F4  -.09014(9)  .91991(12)  .41203(5)  .02452(17) Uani d . 1 . . F
  C1  .12486(14)  .33419(19)  .43619(8)  .0180(2) Uani d . 1 . . C
  C2  .13760(14)  .4619(2)  .36604(8)  .0193(2) Uani d . 1 . . C
  C3  .06509(14)  .6616(2)  .35923(8)  .0205(2) Uani d . 1 . . C
  C4  -.02138(14)  .72853(19)  .42206(8)  .0185(2) Uani d . 1 . . C
  C5  -.03762(13)  .60177(19)  .49626(8)  .0164(2) Uani d . 1 . . C
  S1  .45778(4)  .33523(5)  .621254(19)  .01977(8) Uani d . 1 . . S
  S2  .39284(4)  .77437(5)  .55687(2)  .02025(8) Uani d . 1 . . S
  C6  .46906(13)  .52274(18)  .53701(7)  .0154(2) Uani d . 1 . . C
  C7  .37310(16)  .5111(2)  .68906(8)  .0241(3) Uani d . 1 . . C
  H7  .351(2)  .462(3)  .7446(13)  .042(5) Uiso d . 1 . . H
  C8  .34297(16)  .7066(2)  .65972(8)  .0239(3) Uani d . 1 . . C
  H8  .297(2)  .817(3)  .6906(12)  .033(5) Uiso d . 1 . . H
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
  F1  .0229(4)  .0186(4)  .0312(4)  .0040(3)  .0071(3)  -.0011(3)
  F2  .0230(4)  .0350(4)  .0205(4)  .0005(3)  .0094(3)  -.0033(3)
  F3  .0271(4)  .0382(5)  .0238(4)  .0040(3)  .0083(3)  .0143(3)
  F4  .0228(4)  .0194(4)  .0319(4)  .0047(3)  .0061(3)  .0077(3)
  C1  .0148(5)  .0172(5)  .0219(5)  .0008(4)  .0021(4)  -.0017(4)
  C2  .0148(5)  .0263(6)  .0173(5)  -.0011(4)  .0041(4)  -.0027(5)
  C3  .0184(5)  .0247(6)  .0180(5)  -.0015(5)  .0019(4)  .0059(5)
  C4  .0151(5)  .0179(5)  .0223(6)  .0005(4)  .0013(4)  .0032(4)
  C5  .0139(5)  .0173(5)  .0177(5)  -.0012(4)  .0013(4)  .0002(4)
  S1  .02621(16)  .01667(14)  .01697(14)  .00035(11)  .00496(11)  .00083(10)
  S2  .02543(16)  .01624(14)  .02024(15)  .00486(11)  .00720(11)  -.00063(11)
  C6  .0160(5)  .0142(5)  .0157(5)  .0012(4)  .0016(4)  -.0001(4)
  C7  .0291(7)  .0274(7)  .0177(6)  -.0012(5)  .0097(5)  -.0021(5)
  C8  .0273(6)  .0259(6)  .0204(6)  .0017(5)  .0101(5)  -.0052(5)
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
  F1 C1 . 1.3419(14) ?
  F2 C2 . 1.3459(13) ?
  F3 C3 . 1.3431(14) ?
  F4 C4 . 1.3452(14) ?
  C1 C2 . 1.3628(17) ?
  C1 C5 3_566 1.4213(16) ?
  C2 C3 . 1.4047(18) ?
  C3 C4 . 1.3652(17) ?
  C4 C5 . 1.4159(16) ?
  C5 C1 3_566 1.4213(16) ?
  C5 C5 3_566 1.437(2) ?
  S1 C7 . 1.7501(13) ?
  S1 C6 . 1.7672(12) ?
  S2 C8 . 1.7472(13) ?
  S2 C6 . 1.7628(13) ?
  C6 C6 3_666 1.352(2) ?
  C7 C8 . 1.328(2) ?
  C7 H7 .  .95(2) ?
  C8 H8 .  .96(2) ?