#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006456.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_2006456
_journal_name_full 'Acta Crystallographica Section C'
_journal_year   1997
_journal_volume 53
_journal_page_first   1334
_journal_page_last   1335
_publ_section_title
;
1,8-Dichloro-9,10-dihydro-9,10-ethenoanthracene
;
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Benites, Maria del Rosario'
  'Maverick, Andrew W.'
  'Fronczek, Frank R.'
_chemical_formula_sum   'C16 H10 Cl2'
_chemical_formula_weight   273.16
_symmetry_cell_setting   monoclinic
_cell_length_a   11.2170(10)
_cell_length_b   8.1008(3)
_cell_length_c   14.4403(8)
_cell_angle_alpha   90
_cell_angle_beta   104.340(10)
_cell_angle_gamma   90
_cell_volume   1271.3(3)
_cell_formula_units_z   4
_cell_measurement_temperature   297
_exptl_crystal_density_diffrn   1.427
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
  Cl1  .69710(6)  .70209(8)  .40493(3)  .0716(2) Uani ?
  Cl2  .90512(4)  .22189(8)  .47275(3)  .06590(10)
  Uani ?
  C1  .6397(2)  .6775(2)  .50560(10)
  .0486(5) Uani ?
  C2  .5245(2)  .7427(3)  .50550(10)
  .0600(6) Uani ?
  C3  .4785(2)  .7233(3)  .5842(2)  .0629(6) Uani ?
  C4  .5434(2)  .6374(3)  .66340(10)
  .0509(5) Uani ?
  C5  .7382(2)  .1556(3)  .72450(10)
  .0452(4) Uani ?
  C6  .7634(2)  .0204(3)  .67360(10)
  .0549(5) Uani ?
  C7  .8138(2)  .0404(3)  .59650(10)
  .0530(5) Uani ?
  C8  .84010(10)
   .1983(2)  .56990(10)
  .0443(4) Uani ?
  C9  .83480(10)
   .5161(2)  .59890(10)
  .0411(4) Uani ?
  C10  .74140(10)
  .4742(2)  .74270(10)
   .0404(4) Uani ?
  C11  .70750(10)
  .5940(2)  .58420(10)
   .0396(4) Uani ?
  C12  .65740(10)
  .5728(2)  .66290(10)
   .0395(4) Uani ?
  C13  .81520(10)
  .3352(2)  .61870(10)
   .0381(4) Uani ?
  C14  .76440(10)
  .3121(2)  .69700(10)
   .0384(4) Uani ?
  C15  .91180(10)
  .5867(2)  .69290(10)
   .0471(5) Uani ?
  C16  .8644(2)  .5656(2)  .76650(10)
   .0454(4) Uani ?
  H2  .489(2)  .799(3)  .4560(10)
   .064(6) Uiso ?
  H3  .399(2)  .769(3)  .586(2)  .090(8) Uiso ?
  H4  .512(2)  .625(3)  .7120(10)
   .061(6) Uiso ?
  H5  .708(2)  .146(3)  .7800(10)
   .054(6) Uiso ?
  H6  .745(2)  -.084(3)  .6940(10)
  .066(6) Uiso ?
  H7  .835(2)  -.057(3)  .5650(10)
  .069(7) Uiso ?
  H9  .8690(10)
  .532(2)  .5450(10)
   .042(5) Uiso ?
  H10  .7070(10)
   .460(2)  .7960(10)
  .047(5) Uiso ?
  H15  .987(2)  .637(3)  .6980(10)
  .060(6) Uiso ?
  H16  .901(2)  .598(3)  .8340(10)
  .064(6) 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
  Cl1  .0935(4)  .0763(4)  .0431(2)  -.0091(3)  .0132(2)  .0139(2)
  Cl2  .0677(2)  .0841(4)  .0522(2)  .0069(2)  .0267(2)  -.0112(2)
  C1  .0544(9)  .0450(10)
  .0399(8)  -.0070(8)  .0002(7)  .0020(8)
  C2  .0560(10)
  .0550(10)
   .0550(10)
   .0064(9)  -.0131(9)  .0039(9)
  C3  .0406(8)  .0700(10)
  .0700(10)
  .0123(9)  -.0020(9)  -.0070(10)
  C4  .0386(7)  .0620(10)
  .0501(9)  .0015(8)  .0078(7)  -.0083(9)
  C5  .0393(7)  .0490(10)
  .0462(8)  -.0026(7)  .0076(6)  .0066(8)
  C6  .0493(9)  .0430(10)
  .0690(10)
  -.0037(8)  .0068(8)  .0012(9)
  C7  .0465(8)  .0450(10)
  .0620(10)
  .0019(8)  .0037(8)  -.0123(8)
  C8  .0348(7)  .0550(10)
  .0413(8)  .0039(7)  .0062(6)  -.0055(7)
  C9  .0387(7)  .0466(9)  .0393(7)  -.0042(7)  .0121(5)  .0011(7)
  C10  .0383(7)  .0484(9)  .0343(7)  -.0002(7)  .0088(5)  -.0016(7)
  C11  .0375(7)  .0392(9)  .0386(7)  -.0040(6)  .0031(6)  -.0031(7)
  C12  .0348(6)  .0416(9)  .0392(7)  -.0019(6)  .0038(6)  -.0052(7)
  C13  .0312(6)  .0443(9)  .0371(7)  .0000(6)  .0051(5)  -.0003(7)
  C14  .0321(6)  .0441(9)  .0371(7)  .0001(6)  .0050(6)  .0010(7)
  C15  .0329(7)  .0500(10)
  .0542(9)  -.0081(7)  .0035(7)  -.0027(8)
  C16  .0395(7)  .0500(10)
  .0410(8)  -.0008(7)  -.0007(7)  -.0055(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  Cl1 C1 1.741(2) yes
  Cl2 C8 1.744(2) yes
  C1 C2 1.395(3) no
  C1 C11 1.378(2) no
  C2 C3 1.369(3) no
  C2 H2  .86(2) no
  C3 C4 1.382(3) no
  C3 H3  .97(2) no
  C4 C12 1.384(2) no
  C4 H4  .86(2) no
  C5 C6 1.386(3) no
  C5 C14 1.381(3) no
  C5 H5  .94(2) no
  C6 C7 1.378(3) no
  C6 H6  .93(2) no
  C7 C8 1.388(3) no
  C7 H7  .97(2) no
  C8 C13 1.379(3) no
  C9 C11 1.528(2) yes
  C9 C13 1.520(3) yes
  C9 C15 1.528(2) yes
  C9 H9  .95(2) no
  C10 C12 1.521(2) yes
  C10 C14 1.520(3) yes
  C10 C16 1.529(2) yes
  C10 H10  .95(2) no
  C11 C12 1.397(2) yes
  C13 C14 1.399(2) yes
  C15 C16 1.312(3) yes
  C15 H15  .92(2) no
  C16 H16  .99(2) no
_cod_database_code 2006456