#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007083.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_2007083
loop_
_publ_author_name
'Mackay, Maureen F.'
'Banwell, Martin G.'
'Pallich, Susanne'
'Phyland, James R.'
_publ_section_title
;
A gem-Dichloro[4.3.1]propellane and a gem-Dichloro[5.3.1]propellenone
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              378
_journal_page_last               380
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C11 H11 Cl3 O'
_chemical_formula_structural     'C11 H11 Cl3 O'
_chemical_formula_sum            'C11 H11 Cl3 O'
_chemical_formula_weight         265.6
_chemical_melting_point          387.5(5)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.92(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.383(2)
_cell_length_b                   23.443(4)
_cell_length_c                   8.031(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1143.0(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.543
_refine_ls_R_factor_obs          .042
_refine_ls_wR_factor_obs         .188
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '387-388' was changed to '387.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2007083
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'-x, 1/2+y, 1/2-z'
'x, 1/2-y, 1/2+z'
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 .081(3) .069(3) .112(4) .014(3) .040(3) .019(3)
C2 .107(4) .081(4) .113(4) -.011(3) .048(4) -.009(3)
C3 .077(3) .075(3) .087(3) -.002(3) .029(3) -.017(3)
C3a .041(2) .069(3) .096(3) -.002(2) .031(2) .008(2)
C4 .040(2) .095(3) .061(3) .006(2) .013(2) .000(2)
C5 .067(3) .077(3) .083(3) .007(3) .029(2) .005(3)
O5 .087(2) .080(2) .105(3) .011(2) .022(2) .019(2)
C6 .056(2) .078(3) .086(3) -.002(2) .020(2) .012(3)
Cl6 .0917(10) .0815(9) .1001(11) -.0259(7) .0187(8) .0023(7)
C7 .046(2) .099(4) .074(3) -.008(2) .024(2) -.003(3)
C8 .044(2) .076(3) .100(3) -.010(2) .026(2) -.003(3)
C8a .040(2) .066(3) .088(3) .005(2) .027(2) .009(2)
C9 .044(2) .055(2) .112(4) -.007(2) .034(2) .010(2)
Cl9 .0669(8) .1156(12) .1154(12) -.0040(7) .0353(7) .0336(8)
Cl9' .0841(10) .0746(9) .1339(14) -.0158(7) .0187(8) .0035(8)
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 .1059(9) .0781(2) .1960(7) .085(2) Uani d D 1 . C
H1\a .1511(9) .0384(2) .2123(7) .18(4) Uiso calc R 1 . H
H1\b .2341(9) .1014(2) .2037(7) .11(2) Uiso calc R 1 . H
C2 -.0728(10) .0866(3) .0167(7) .097(2) Uani d D 1 . C
H2\a -.0101(10) .1054(3) -.0645(7) .046(10) Uiso calc R 1 . H
H2\b -.1313(10) .0500(3) -.0325(7) .15(3) Uiso calc R 1 . H
C3 -.2570(9) .1236(2) .0476(7) .0791(14) Uani d . 1 . C
H3\a -.2522(9) .1617(2) .0023(7) .12(2) Uiso calc R 1 . H
H3\b -.3998(9) .1071(2) -.0120(7) .14(3) Uiso calc R 1 . H
C3a -.2215(6) .1258(2) .2419(7) .0667(12) Uani d . 1 . C
C4 -.2839(6) .1790(2) .3126(6) .0661(12) Uani d . 1 . C
H4\a -.2753(6) .1729(2) .4340(6) .047(10) Uiso calc R 1 . H
H4\b -.4356(6) .1881(2) .2484(6) .13(2) Uiso calc R 1 . H
C5 -.1394(8) .2291(2) .3016(6) .0744(13) Uani d D 1 . C
O5 -.2144(6) .2716(2) .2240(5) .0923(11) Uani d D 1 . O
C6 .1027(7) .2259(2) .4052(7) .0738(13) Uani d D 1 . C
Cl6 .2399(3) .28989(6) .3960(2) .0935(6) Uani d . 1 . Cl
C7 .2259(7) .1823(2) .4816(6) .0714(12) Uani d D 1 . C
H7 .3762(7) .1891(2) .5280(6) .14(2) Uiso calc R 1 . H
C8 .1485(7) .1219(2) .5019(7) .0728(13) Uani d . 1 . C
H8\a .2765(7) .0975(2) .5465(7) .12(2) Uiso calc R 1 . H
H8\b .0701(7) .1223(2) .5880(7) .016(6) Uiso calc R 1 . H
C8a -.0004(6) .0963(2) .3330(6) .0628(11) Uani d . 1 . C
C9 -.2171(6) .0689(2) .3302(5) .0682(13) Uani d D 1 . C
Cl9 -.2814(2) .06551(7) .5280(2) .0976(6) Uani d D 1 . Cl
Cl9' -.3076(2) .00599(6) .2129(2) .1009(6) Uani d D 1 . Cl
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 C8a . 1.521(7) yes
C1 C2 . 1.551(5) yes
C2 C3 . 1.542(8) yes
C3 C3a . 1.507(7) yes
C3a C4 . 1.473(7) yes
C3a C9 . 1.507(6) yes
C3a C8a . 1.540(6) yes
C4 C5 . 1.513(7) yes
C5 O5 . 1.196(4) yes
C5 C6 . 1.515(6) yes
C6 C7 . 1.321(4) yes
C6 Cl6 . 1.749(5) yes
C7 C8 . 1.525(7) yes
C8 C8a . 1.520(7) yes
C8a C9 . 1.518(5) yes
C9 Cl9' . 1.750(3) yes
C9 Cl9 . 1.761(4) yes