#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007082.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_2007082
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  378
_journal_page_last  380
_publ_section_title
;
A gem-Dichloro[4.3.1]propellane and a gem-Dichloro[5.3.1]propellenone
;
loop_
_publ_author_name
  'Mackay, Maureen F.'
  'Banwell, Martin G.'
  'Pallich, Susanne'
  'Phyland, James R.'
_chemical_formula_moiety  'C12 H13 Cl3 O'
_chemical_formula_sum  'C12 H13 Cl3 O'
_chemical_formula_structural  'C12 H13 Cl3 O'
_chemical_formula_weight  279.6
_chemical_melting_point  '346-347'
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  9.831(3)
_cell_length_b  9.817(2)
_cell_length_c  13.488(4)
_cell_angle_alpha  90.00
_cell_angle_beta  107.11(2)
_cell_angle_gamma  90.00
_cell_volume  1244.1(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  292(2)
_exptl_crystal_density_diffrn  1.493
_exptl_crystal_density_meas  1.480(10)
_diffrn_ambient_temperature  292(2)
_refine_ls_R_factor_obs  .050
_refine_ls_wR_factor_obs  .119
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
  C1  .8492(4)  .3341(4)  .4567(3)  .058(8) Uani d . 1 . C
  H1\a  .7764  .3648  .3952  .043(8) Uiso calc R 1 . H
  H1\b  .9417  .3527  .4477  .063(11) Uiso calc R 1 . H
  C2  .8328(5)  .1815(4)  .4735(2)  .0680(10) Uani d . 1 . C
  H2\a  .9228  .1354  .4814  .051(9) Uiso calc R 1 . H
  H2\b  .7626  .1428  .4136  .074(12) Uiso calc R 1 . H
  C3  .7853(4)  .1620(3)  .5709(3)  .0530(8) Uani d . 1 . C
  H3\a  .6885  .1279  .5526  .068(11) Uiso calc R 1 . H
  H3\b  .8470  .0975  .6176  .035(7) Uiso calc R 1 . H
  C3a  .7945(3)  .3015(3)  .6226(2)  .0441(7) Uani d . 1 . C
  C4  .6833(3)  .3390(3)  .6705(2)  .0446(7) Uani d . 1 . C
  H4  .6529  .2757  .7107  .049(9) Uiso calc R 1 . H
  C5  .6253(3)  .4637(3)  .6565(2)  .0408(6) Uani d . 1 . C
  O5'  .5196(3)  .5078(2)  .6951(2)  .0552(6) Uani d . 1 . O
  C5'  .4633(4)  .4103(5)  .7529(3)  .0658(10) Uani d . 1 . C
  H5'\a  .3901  .4526  .7762  .17(3) Uiso calc R 1 . H
  H5'\b  .4242  .3341  .7092  .084140 Uiso calc R 1 . H
  H5'\g  .5383  .3794  .8118  .078(13) Uiso calc R 1 . H
  C6  .6643(3)  .5679(3)  .5907(2)  .0442(7) Uani d . 1 . C
  C6'  .5878(4)  .7005(3)  .5814(3)  .0561(8) Uani d . 1 . C
  H6'\a  .4869  .6840  .5507  .090(15) Uiso calc R 1 . H
  H6'\b  .6010  .7365  .6505  .067(12) Uiso calc R 1 . H
  Cl6'  .64202(13)  .82509(9)  .50717(8)  .0734(3) Uani d . 1 . Cl
  C7  .7602(3)  .5387(3)  .5405(2)  .0448(7) Uani d . 1 . C
  H7  .7807  .6042  .4972  .051(9) Uiso calc R 1 . H
  C7a  .8342(3)  .4069(3)  .5517(2)  .0434(7) Uani d . 1 . C
  C8  .9385(3)  .3689(3)  .6550(3)  .0469(7) Uani d . 1 . C
  Cl8 1.09341(9)  .27561(10)  .65968(7)  .0640(3) Uani d . 1 . Cl
  Cl8'  .97785(9)  .48878(9)  .75650(6)  .0600(3) Uani d . 1 . Cl
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  .061(2)  .063(2)  .053(2)  .003(2)  .020(2)  .004(2)
  C2  .074(2)  .066(2)  .064(2)  .004(2)  .020(2)  .012(2)
  C3  .054(2)  .0347(15)  .066(2)  .0026(14)  .010(2)  -.0010(14)
  C3a  .045(2)  .0407(15)  .0446(14)  -.0084(14)  .0101(12)  .0037(12)
  C4  .0418(14)  .053(2)  .0388(13)  -.0065(14)  .0111(12)  .0074(13)
  C5  .0373(14)  .045(2)  .0378(13)  -.0069(13)  .0080(12)  -.0014(12)
  O5'  .0570(14)  .0601(14)  .0540(12)  -.0012(12)  .0247(11)  -.0035(10)
  C5'  .06120  .078(3)  .067(2)  -.018(2)  .031(2)  -.005(2)
  C6  .0398(15)  .0416(15)  .0447(14)  -.0050(13)  .0021(12)  -.0021(12)
  C6'  .064(2)  .041(2)  .057(2)  .001(2)  .008(2)  -.0010(14)
  Cl6'  .0851(7)  .0422(5)  .0881(7)  -.0046(4)  .0180(6)  .0090(4)
  C7  .052(2)  .0363(15)  .0467(15)  -.0034(13)  .0159(13)  .0102(12)
  C7a  .0410(15)  .046(2)  .04(2)  -.0025(13)  .0139(12)  .0058(12)
  C8  .041(2)  .048(2)  .052(2)  -.0050(14)  .0147(13)  .0026(13)
  Cl8  .0449(4)  .0702(6)  .0762(6)  .0061(4)  .0170(4)  .0147(4)
  Cl8'  .0587(5)  .0599(5)  .0539(5)  -.0136(4)  .0050(4)  -.0029(3)
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 . 1.530(6) yes
  C1 C7a . 1.512(6) yes
  C2 C3 . 1.534(5) yes
  C3 C3a . 1.527(4) yes
  C3a C4 . 1.470(4) yes
  C3a C7a . 1.536(4) yes
  C3a C8 . 1.507(4) yes
  C4 C5 . 1.340(4) yes
  C5 O5' . 1.362(4) yes
  C5 C6 . 1.476(4) yes
  O5' C5' . 1.444(4) yes
  C6 C6' . 1.488(4) yes
  C6 C7 . 1.346(4) yes
  C6' Cl6' . 1.759(4) yes
  C7 C7a . 1.470(4) yes
  C7a C8 . 1.514(4) yes
  C8 Cl8 . 1.762(3) yes
  C8 Cl8' . 1.760(3) yes