#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2009121.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_2009121
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1852
_journal_page_last  1854
_publ_section_title
;
C-H...O interactions in acenaphthene-5,6-dicarboxylic anhydride
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Blackburn, Anthony C.'
  'Fitzgerald, Lawrence J.'
  'Gerkin, Roger E.'
_chemical_name_common
;
acenaphthene-5,6-dicarboxylic anhydride
;
_chemical_formula_moiety  'C14 H8 O3 '
_chemical_formula_sum  'C14 H8 O3 '
_chemical_formula_weight  224.22
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x, y, 1/2-z'
  '-x, -y, -z'
  'x, -y, 1/2+z'
  '1/2+x, 1/2+y, z'
  '1/2-x, 1/2+y, 1/2-z'
  '1/2-x, 1/2-y, -z'
  '1/2+x, 1/2-y, 1/2+z'
_cell_length_a  15.140(2)
_cell_length_b  9.6710(10)
_cell_length_c  7.621(2)
_cell_angle_alpha  90
_cell_angle_beta  117.850(10)
_cell_angle_gamma  90
_cell_volume  986.6(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.509
_diffrn_ambient_temperature  296
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_calc_attached_atom
  O1  -.14627(9)  .80330(10)
  -.0169(2)  .0677(4) Uij ? ?
  O2  .0000  .79300(10)
  .2500  .0494(4) Uij ? ?
  C1  -.05200(10)
  .1358(2)  .1571(3)  .0566(6) Uij ? ?
  C2  -.07890(10)
  .28690(10)
  .1088(2)  .0413(4) Uij ? ?
  C3  -.15960(10)
  .3543(2)  -.0358(2)  .0476(5) Uij ? ?
  C4  -.16170(10)
  .4997(2)  -.0386(2)  .0440(4) Uij ? ?
  C5  -.08360(10)
  .57760(10)
  .1006(2)  .0362(4) Uij ? ?
  C6  .0000  .5099(2)  .2500  .0339(5) Uij ? ?
  C7  .0000  .3661(2)  .2500  .0360(6) Uij ? ?
  C8  -.08360(10)
  .7285(2)  .0994(2)  .0445(5) Uij ? ?
  H1A  -.1010(10)
  .089(2)  .188(2)  .062(5) Uiso ? ?
  H1B  -.0530(10)
  .091(2)  .041(3)  .078(6) Uiso ? ?
  H3  -.2170(10)
  .306(2)  -.138(2)  .061(5) Uiso ? ?
  H4  -.2150(10)
  .546(2)  -.136(2)  .059(5) Uiso ? ?
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
  O1  .0673(8)  .0431(7)  .0682(8)  .0130(6)  .0113(7)  .0134(6)
  O2  .0590(10)
  .0300(8)  .0490(9)  .0000  .0163(8)  .0000
  C1  .0680(10)
  .0322(8)  .0770(10)
  -.0067(8)  .0396(10)  -.0061(8)
  C2  .0476(9)  .0315(8)  .0511(9)  -.0054(7)  .0282(8)  -.0050(7)
  C3  .0444(10)  .0461(9)  .0488(10)  -.0126(7)  .0188(8)  -.0100(8)
  C4  .0385(9)  .0475(9)  .0398(9)  .0005(7)  .0131(7)  .0022(8)
  C5  .0409(8)  .0318(7)  .0370(8)  .0008(6)  .0191(6)  .0018(6)
  C6  .0370(10)
  .0314(10)  .0370(10)
  .0000  .0194(9)  .0000
  C7  .0400(10)
  .0300(10)
  .0430(10)
  .0000  .0229(10)  .0000
  C8  .0502(10)  .0373(9)  .0438(9)  .0032(7)  .0202(7)  .0045(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C8 ? ? 1.193(2) yes
  O2 C8 ? ? 1.397(2) yes
  O2 C8 ? 2_555 1.397(2) no
  C1 C1 ? 2_555 1.550(4) yes
  C1 C2 ? ? 1.515(2) yes
  C1 H1A ? ?  .99(2) no
  C1 H1B ? ?  .98(2) no
  C2 C3 ? ? 1.369(2) no
  C2 C7 ? ? 1.404(2) no
  C3 C4 ? ? 1.406(2) no
  C3 H3 ? ?  .970(10) no
  C4 C5 ? ? 1.385(2) no
  C4 H4 ? ?  .92(2) no
  C5 C6 ? ? 1.407(2) no
  C5 C8 ? ? 1.459(2) yes
  C6 C7 ? ? 1.390(3) no