#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2006979.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_2006979
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  151
_journal_page_last  152
_publ_section_title
;
  endo-2,4-Dibromo-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,8-dione
  8-Ethylene Acetal
;
loop_
_publ_author_name
  'Gable, Robert W.'
  'Lowe, David A.'
  'Tsanaktsidis, John'
_chemical_formula_moiety  'C12 H10 Br2 O3'
_chemical_formula_sum  'C12 H10 Br2 O3'
_chemical_formula_weight  362.02
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  6.2510(11)
_cell_length_b  8.187(2)
_cell_length_c  11.784(2)
_cell_angle_alpha  91.43(2)
_cell_angle_beta  94.74(2)
_cell_angle_gamma  90.56(2)
_cell_volume  600.8(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  293.0(10)
_exptl_crystal_density_diffrn  2.001
_diffrn_ambient_temperature  293.0(10)
_refine_ls_R_factor_obs  .0345
_refine_ls_wR_factor_obs  .0808
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Br1  .20167(6)  .01455(4)  .41014(3)  .05030(13) Uani d . 1 . Br
  Br2  .79857(7)  .63623(4)  .36816(4)  .06066(14) Uani d . 1 . Br
  O1  .7366(4)  .4695(3)  .1153(2)  .0468(5) Uani d . 1 . O
  O2  .0933(3)  -.0159(2)  .1352(2)  .0402(5) Uani d . 1 . O
  O3  .4368(3)  -.1007(2)  .1667(2)  .0384(5) Uani d . 1 . O
  C1  .3178(4)  .1284(3)  .2877(2)  .0293(5) Uani d . 1 . C
  C2  .5621(4)  .1635(3)  .3043(2)  .0306(6) Uani d . 1 . C
  C3  .6312(5)  .3096(4)  .3757(3)  .0376(6) Uani d . 1 . C
  C4  .6992(4)  .4297(3)  .3146(3)  .0363(6) Uani d . 1 . C
  C5  .6907(4)  .3841(3)  .1912(3)  .0329(6) Uani d . 1 . C
  C6  .6108(5)  .2076(3)  .1810(2)  .0301(6) Uani d . 1 . C
  C7  .3898(5)  .1829(3)  .1101(2)  .0316(6) Uani d . 1 . C
  C8  .2452(5)  .3124(4)  .1490(3)  .0369(6) Uani d . 1 . C
  C9  .2047(5)  .2827(4)  .2541(3)  .0365(7) Uani d . 1 . C
  C10  .3034(4)  .0348(3)  .1712(2)  .0296(6) Uani d . 1 . C
  C11  .0960(6)  -.1850(4)  .1032(3)  .0474(8) Uani d . 1 . C
  C12  .3035(6)  -.2446(4)  .1603(3)  .0460(8) Uani d . 1 . C
  H2  .637(5)  .064(4)  .329(3)  .032(8) Uiso d . 1 . H
  H3  .613(6)  .318(5)  .460(3)  .058(11) Uiso d . 1 . H
  H6  .717(6)  .136(4)  .158(3)  .043(9) Uiso d . 1 . H
  H7  .393(6)  .172(4)  .037(3)  .044(9) Uiso d . 1 . H
  H8  .200(5)  .394(4)  .107(3)  .042(9) Uiso d . 1 . H
  H9  .139(6)  .344(5)  .300(3)  .050(10) Uiso d . 1 . H
  H11A  .100(6)  -.199(5)  .012(4)  .064(12) Uiso d . 1 . H
  H11B  -.028(6)  -.233(5)  .129(3)  .049(10) Uiso d . 1 . H
  H12A  .289(5)  -.285(4)  .234(3)  .032(8) Uiso d . 1 . H
  H12B  .378(7)  -.330(5)  .115(4)  .066(12) 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
  Br1  .0547(2)  .0606(2)  .0373(2)  -.0202(2)  .01565(14)  .00292(14)
  Br2  .0646(3)  .0407(2)  .0744(3)  -.0143(2)  -.0010(2)  -.0164(2)
  O1  .0466(13)  .0414(12)  .0538(13)  -.0092(10)  .0104(11)  .0084(10)
  O2  .0320(11)  .0345(11)  .0523(13)  -.0064(8)  -.0043(9)  -.0058(9)
  O3  .0368(11)  .0258(10)  .0529(12)  .0024(8)  .0064(10)  -.0046(8)
  C1  .0290(14)  .0315(13)  .0284(13)  -.0045(11)  .0088(11)  .0004(10)
  C2  .0272(14)  .0322(14)  .0322(14)  .0002(11)  .0013(11)  .0018(11)
  C3  .0301(15)  .045(2)  .037(2)  -.0048(12)  -.0002(12)  -.0043(13)
  C4  .0266(14)  .0343(14)  .047(2)  -.0047(11)  -.0005(12)  -.0061(12)
  C5  .0231(13)  .0314(14)  .045(2)  -.0002(11)  .0058(12)  .0000(12)
  C6  .0263(13)  .0290(13)  .0363(14)  .0016(11)  .0101(11)  .0004(11)
  C7  .035(2)  .0317(13)  .0279(14)  -.0032(11)  .0035(12)  .0010(11)
  C8  .0304(15)  .0283(13)  .050(2)  -.0006(11)  -.0077(13)  .0041(12)
  C9  .0244(14)  .0339(15)  .051(2)  .0009(11)  .0053(13)  -.0111(13)
  C10  .0271(13)  .0279(13)  .0338(14)  -.0002(10)  .0025(11)  -.0014(11)
  C11  .054(2)  .035(2)  .052(2)  -.0160(15)  .001(2)  -.0043(14)
  C12  .057(2)  .0275(15)  .054(2)  -.0035(14)  .007(2)  .0024(14)
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
  Br1 C1 . 1.925(3) y
  Br2 C4 . 1.872(3) y
  O1 C5 . 1.200(4) ?
  O2 C10 . 1.401(3) ?
  O2 C11 . 1.427(4) ?
  O3 C10 . 1.397(3) ?
  O3 C12 . 1.433(4) ?
  C1 C9 . 1.499(4) y
  C1 C2 . 1.547(4) y
  C1 C10 . 1.552(4) y
  C2 C3 . 1.485(4) ?
  C2 C6 . 1.559(4) ?
  C2 H2 .  .98(3) ?
  C3 C4 . 1.320(4) y
  C3 H3 . 1.00(4) ?
  C4 C5 . 1.488(4) ?
  C5 C6 . 1.523(4) ?
  C6 C7 . 1.563(4) y
  C6 H6 .  .94(4) ?
  C7 C8 . 1.489(4) y
  C7 C10 . 1.541(4) y
  C7 H7 .  .86(3) ?
  C8 C9 . 1.313(4) y
  C8 H8 .  .88(3) ?
  C9 H9 .  .86(4) ?
  C11 C12 . 1.503(5) ?
  C11 H11A . 1.07(4) ?
  C11 H11B .  .94(4) ?
  C12 H12A .  .94(3) ?
  C12 H12B . 1.01(4) ?
_cod_database_code 2006979