#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008359.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_2008359
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  659
_journal_page_last  661
_publ_section_title
;
Acefluoranthylene
;
loop_
_publ_author_name
  'Lutz, Martin'
  'Spek, Anthony L.'
  'Sarobe, Martin'
  'Jenneskens, Leonardus W.'
_chemical_name_common  'Acefluoranthylene'
_chemical_formula_sum  'C18 H10'
_chemical_formula_weight  226.26
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n a 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  '-x+1/2, y+1/2, z+1/2'
  'x+1/2, -y+1/2, z'
_cell_length_a  12.5684(9)
_cell_length_b  14.4723(10)
_cell_length_c  6.1016(9)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1109.8(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.354
_diffrn_ambient_temperature  150(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 0.50489(13) 0.23562(12) 0.3118(4) 0.0255(4) Uani d . 1 . . C
  H1 0.4974 0.2727 0.1841 0.031 Uiso calc R 1 . . H
  C2 0.58964(15) 0.24977(14) 0.4553(4) 0.0293(4) Uani d . 1 . . C
  H2 0.6403 0.2967 0.4243 0.035 Uiso calc R 1 . . H
  C3 0.60110(16) 0.19652(14) 0.6420(4) 0.0307(5) Uani d . 1 . . C
  H3 0.6595 0.2073 0.7374 0.037 Uiso calc R 1 . . H
  C4 0.52744(15) 0.12657(13) 0.6926(4) 0.0279(4) Uani d . 1 . . C
  H4 0.5350 0.0906 0.8219 0.033 Uiso calc R 1 . . H
  C5 0.44368(13) 0.11119(12) 0.5502(3) 0.0233(4) Uani d . 1 . . C
  C6 0.35700(13) 0.04131(12) 0.5538(3) 0.0226(4) Uani d . 1 . . C
  C7 0.32653(15) -0.03494(13) 0.6764(3) 0.0251(4) Uani d . 1 . . C
  H7 0.3648 -0.0508 0.8053 0.030 Uiso calc R 1 . . H
  C8 0.23662(15) -0.09051(13) 0.6083(4) 0.0272(4) Uani d . 1 . . C
  H8 0.2166 -0.1426 0.6935 0.033 Uiso calc R 1 . . H
  C9 0.17928(14) -0.06904(12) 0.4213(4) 0.0259(4) Uani d . 1 . . C
  C10 0.21172(14) 0.00997(12) 0.3050(3) 0.0238(4) Uani d . 1 . . C
  C11 0.15565(14) 0.02566(12) 0.1111(3) 0.0247(4) Uani d . 1 . . C
  C12 0.19005(14) 0.09809(13) -0.0178(3) 0.0257(4) Uani d . 1 . . C
  H12 0.1531 0.1123 -0.1494 0.031 Uiso calc R 1 . . H
  C13 0.28144(15) 0.15253(13) 0.0445(3) 0.0244(4) Uani d . 1 . . C
  H13 0.3046 0.2014 -0.0479 0.029 Uiso calc R 1 . . H
  C14 0.33562(14) 0.13446(12) 0.2371(3) 0.0225(4) Uani d . 1 . . C
  C15 0.43178(13) 0.16686(12) 0.3579(3) 0.0219(4) Uani d . 1 . . C
  C16 0.29673(14) 0.06148(12) 0.3658(3) 0.0227(4) Uani d . 1 . . C
  C17 0.09160(15) -0.10657(13) 0.2836(4) 0.0304(5) Uani d . 1 . . C
  H17 0.0517 -0.1607 0.3157 0.036 Uiso calc R 1 . . H
  C18 0.07723(14) -0.05162(14) 0.1048(4) 0.0295(5) Uani d . 1 . . C
  H18 0.0254 -0.0611 -0.0064 0.035 Uiso calc R 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
  C1 0.0256(8) 0.0229(8) 0.0278(10) 0.0007(7) 0.0026(8) 0.0009(8)
  C2 0.0250(8) 0.0238(9) 0.0390(11) -0.0018(7) 0.0016(9) -0.0032(9)
  C3 0.0261(9) 0.0285(9) 0.0374(12) 0.0008(8) -0.0054(9) -0.0062(9)
  C4 0.0292(9) 0.0240(9) 0.0303(10) 0.0029(7) -0.0047(9) -0.0007(8)
  C5 0.0237(8) 0.0204(8) 0.0257(9) 0.0043(7) 0.0008(8) -0.0018(8)
  C6 0.0230(8) 0.0207(8) 0.0240(9) 0.0038(7) 0.0024(8) -0.0014(8)
  C7 0.0288(9) 0.0218(8) 0.0248(10) 0.0046(7) 0.0009(8) 0.0017(8)
  C8 0.0310(9) 0.0207(8) 0.0299(11) -0.0006(7) 0.0055(9) 0.0029(8)
  C9 0.0253(8) 0.0199(8) 0.0325(11) -0.0001(7) 0.0054(9) -0.0027(8)
  C10 0.0223(8) 0.0225(8) 0.0265(10) 0.0014(6) 0.0008(8) 0.0009(8)
  C11 0.0225(8) 0.0232(8) 0.0285(10) 0.0002(7) -0.0001(8) -0.0026(8)
  C12 0.0254(8) 0.0262(9) 0.0255(10) 0.0043(7) -0.0032(8) -0.0003(8)
  C13 0.0265(9) 0.0218(8) 0.0248(10) 0.0024(7) -0.0001(8) 0.0024(8)
  C14 0.0220(8) 0.0187(8) 0.0267(10) 0.0029(6) 0.0012(8) -0.0001(8)
  C15 0.0211(8) 0.0204(8) 0.0242(9) 0.0033(6) 0.0009(7) -0.0023(7)
  C16 0.0221(8) 0.0200(8) 0.0262(10) 0.0026(6) 0.0015(8) 0.0003(8)
  C17 0.0276(9) 0.0246(9) 0.0389(12) -0.0033(7) 0.0046(9) -0.0014(9)
  C18 0.0254(9) 0.0288(9) 0.0345(11) -0.0026(7) -0.0008(9) -0.0033(9)
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 C15 . 1.383(2) yes
  C1 C2 . 1.394(3) yes
  C1 H1 . 0.9500 no
  C2 C3 . 1.383(3) yes
  C2 H2 . 0.9500 no
  C3 C4 . 1.406(3) yes
  C3 H3 . 0.9500 no
  C4 C5 . 1.383(3) yes
  C4 H4 . 0.9500 no
  C5 C15 . 1.431(3) yes
  C5 C6 . 1.487(2) yes
  C6 C7 . 1.387(3) yes
  C6 C16 . 1.406(3) yes
  C7 C8 . 1.448(3) yes
  C7 H7 . 0.9500 no
  C8 C9 . 1.385(3) yes
  C8 H8 . 0.9500 no
  C9 C10 . 1.406(3) yes
  C9 C17 . 1.488(3) yes
  C10 C16 . 1.354(2) yes
  C10 C11 . 1.396(3) yes
  C11 C12 . 1.380(3) yes
  C11 C18 . 1.491(2) yes
  C12 C13 . 1.444(3) yes
  C12 H12 . 0.9500 no
  C13 C14 . 1.383(3) yes
  C13 H13 . 0.9500 no
  C14 C16 . 1.404(3) yes
  C14 C15 . 1.491(3) yes
  C17 C18 . 1.362(3) yes
  C17 H17 . 0.9500 no
  C18 H18 . 0.9500 no