#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008408.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_2008408
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_publ_section_title
;
2,3,4,5,7,7,8,8,-Octafluorobicyclo[4.2.0]octa-1,3,5-triene at 125 K
;
_space_group_IT_number           88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_[local]_cod_cif_authors_sg_H-M  'I 41/a'
loop_
_publ_author_name
  'Boese, Roland'
  'Bl\"aser, Dieter'
  'Latz, R\"udiger'
  'B\"aumen, Anja'
_chemical_formula_sum  'C8 F8'
_chemical_formula_weight  248.08
_symmetry_cell_setting  tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-y+3/4, x+1/4, z+1/4'
  'y+3/4, -x+3/4, z+3/4'
  'x+1/2, y+1/2, z+1/2'
  '-x+1, -y+1/2, z+1'
  '-y+5/4, x+3/4, z+3/4'
  'y+5/4, -x+5/4, z+5/4'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'y-3/4, -x-1/4, -z-1/4'
  '-y-3/4, x-3/4, -z-3/4'
  '-x+1/2, -y+1/2, -z+1/2'
  'x, y+1/2, -z'
  'y-1/4, -x+1/4, -z+1/4'
  '-y-1/4, x-1/4, -z-1/4'
_cell_length_a  8.6226(16)
_cell_length_b  8.6226(16)
_cell_length_c  21.730(5)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1615.6(6)
_cell_formula_units_Z  8
_cell_measurement_temperature  125(2)
_exptl_crystal_density_diffrn  2.040
_diffrn_ambient_temperature  125(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 0.57739(15) 0.77352(14) 0.95973(8) 0.0278(3) Uani d . 1 . . C
  C2 0.65808(18) 0.79874(16) 0.90594(9) 0.0336(3) Uani d . 1 . . C
  C3 0.5782(2) 0.77353(17) 0.85150(9) 0.0386(4) Uani d . 1 . . C
  C4 0.58816(17) 0.77370(16) 1.02825(8) 0.0311(3) Uani d . 1 . . C
  F2 0.80550(13) 0.84494(13) 0.90449(7) 0.0469(4) Uani d . 1 . . F
  F3 0.6477(2) 0.79396(15) 0.79757(7) 0.0566(4) Uani d . 1 . . F
  F4 0.61893(14) 0.91006(13) 1.05631(6) 0.0416(3) Uani d . 1 . . F
  F5 0.68242(13) 0.66643(13) 1.05370(6) 0.0417(3) 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 0.0205(5) 0.0181(5) 0.0448(7) -0.0003(4) 0.0017(5) -0.0013(5)
  C2 0.0294(6) 0.0189(5) 0.0524(9) 0.0007(4) 0.0100(6) -0.0018(5)
  C3 0.0496(10) 0.0207(6) 0.0456(9) 0.0073(6) 0.0097(7) 0.0011(5)
  C4 0.0234(5) 0.0242(6) 0.0458(8) -0.0010(4) -0.0032(5) -0.0023(5)
  F2 0.0308(5) 0.0332(5) 0.0767(9) -0.0046(4) 0.0216(5) -0.0038(5)
  F3 0.0806(11) 0.0383(6) 0.0510(7) 0.0113(6) 0.0239(7) 0.0027(5)
  F4 0.0358(5) 0.0322(5) 0.0569(7) -0.0050(4) -0.0031(5) -0.0134(4)
  F5 0.0302(5) 0.0362(5) 0.0588(7) 0.0023(4) -0.0131(5) 0.0043(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
  C1 C2 . 1.378(2) ?
  C1 C1 6_564 1.395(3) ?
  C1 C4 . 1.492(2) ?
  C2 F2 . 1.3325(19) ?
  C2 C3 . 1.386(3) ?
  C3 F3 . 1.328(2) ?
  C3 C3 6_564 1.408(4) ?
  C4 F5 . 1.3498(18) ?
  C4 F4 . 1.3508(18) ?
  C4 C4 6_564 1.574(3) ?
_cod_database_code 2008408