#------------------------------------------------------------------------------
#$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006888.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_2006888
loop_
_publ_author_name
'Mackay, Maureen F.'
'Banwell, Martin G.'
'Pallich, Susanne'
'Phyland, James R.'
_publ_section_title
;
Novel Products from the Rearrangement of Some [n.3.1]Propellanes
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2000
_journal_page_last               2002
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C12 H13 Cl3 O'
_chemical_formula_structural     'C12 H13 C13 O'
_chemical_formula_sum            'C12 H13 Cl3 O'
_chemical_formula_weight         279.59
_chemical_melting_point          411.0(10)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8050(10)
_cell_length_b                   13.2250(10)
_cell_length_c                   13.9020(10)
_cell_measurement_temperature    292(2)
_cell_volume                     1251.1(2)
_diffrn_ambient_temperature      292(2)
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      1.470(10)
_refine_ls_R_factor_obs          .052
_refine_ls_wR_factor_obs         .121
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '410-412' was changed to '411.0(10)'
- 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               2006888
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'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 .044(5) .061(4) .043(3) .000(3) .005(3) .001(3)
C2 .070(5) .062(4) .056(4) .009(3) .009(4) -.008(3)
C3 .073(5) .080(5) .070(5) .036(4) -.011(5) -.006(4)
C3a .045(5) .055(3) .046(3) .004(3) -.009(3) .001(3)
C4 .054(4) .057(3) .034(3) -.005(3) -.007(3) .005(3)
Cl4 .0894(13) .0750(10) .0509(8) -.0356(9) .0005(10) .0135(8)
Cl4' .119(2) .0775(11) .0507(9) .0125(11) -.0296(11) .0115(8)
C5 .045(3) .055(3) .042(3) -.008(2) -.014(3) -.002(3)
C6 .045(3) .053(3) .039(3) -.004(3) -.005(3) -.006(2)
Cl6 .0660(10) .1020(13) .0394(7) .0069(10) .0037(9) -.0134(9)
C7 .032(3) .050(3) .036(3) -.004(2) -.004(2) .003(2)
O7 .054(3) .062(3) .040(2) .014(2) -.008(2) -.006(2)
C7' .049(4) .081(4) .047(3) .015(3) -.012(3) .001(3)
C8 .039(3) .053(3) .035(2) -.003(3) -.007(2) .002(2)
C8a .044(3) .048(3) .033(2) -.007(3) .0010(10) .003(2)
C9 .038(3) .056(3) .070(4) -.004(3) -.007(3) -.002(3)
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 .6281(9) .1166(5) .8911(5) .049(14) Uani d . 1 . C
H1 .7032 .1259 .9463 .049 Uiso calc R 1 . H
C2 .4598(11) .1816(6) .8649(5) .063(2) Uani d . 1 . C
H2a .5018 .2509 .8547 .063 Uiso calc R 1 . H
H2b .3600 .1805 .9146 .063 Uiso calc R 1 . H
C3 .3825(13) .1351(6) .7716(6) .074(2) Uani d . 1 . C
H3a .2501 .1097 .7809 .074 Uiso calc R 1 . H
H3b .3800 .1854 .7209 .074 Uiso calc R 1 . H
C3a .5203(9) .0487(5) .7445(5) .0489(14) Uani d . 1 . C
C4 .6268(9) .0453(4) .6455(5) .0483(14) Uani d . 1 . C
Cl4 .8605(3) .10331(13) .6357 .0718(6) Uani d . 1 . Cl
Cl4' .4752(4) .09745(15) .5508(2) .0825(7) Uani d . 1 . Cl
C5 .6044(8) -.0708(4) .6450(4) .0473(14) Uani d . 1 . C
H5 .5556 -.0959 .5831 .047 Uiso calc R 1 . H
C6 .7709(9) -.1348(4) .6832(4) .0458(13) Uani d . 1 . C
H6 .7163 -.2028 .6916 .046 Uiso calc R 1 . H
Cl6 .9598(3) -.14660(14) .5894(2) .0695(2) Uani d . 1 . Cl
C7 .8653(8) -.1084(4) .7779(4) .0392(14) Uani d . 1 . C
O7 1.0014(6) -.1809(4) .7988(3) .0521(11) Uani d . 1 . O
C7' 1.0981(11) -.1759(6) .8902(5) .059(2) Uani d . 1 . C
H7a 1.1895 -.2309 .8957 .059 Uiso calc R 1 . H
H7'b 1.0023 -.1806 .9407 .059 Uiso calc R 1 . H
H7'g 1.1674 -.1129 .8955 .059 Uiso calc R 1 . H
C8 .8164(9) -.0339(4) .8386(4) .0421(12) Uani d . 1 . C
H8 .8894 -.0300 .8950 .042 Uiso calc R 1 . H
C8a .6610(9) .0425(4) .8267(4) .0418(12) Uani d . 1 . C
C9 .4351(10) -.0560(5) .7192(5) .0546(15) Uani d . 1 . C
H9a .3055 -.0534 .6903 .055 Uiso calc R 1 . H
H9b .4384 -.1038 .7721 .055 Uiso calc R 1 . H
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 . 1.478(10) yes
C1 C8a . 1.345(8) yes
C2 C3 . 1.528(11) yes
C3 C3a . 1.524(9) yes
C3a C4 . 1.556(9) yes
C3a C8a . 1.494(8) yes
C3a C9 . 1.543(8) yes
C4 C5 . 1.544(8) yes
C4 Cl4 . 1.771(6) yes
C4 Cl4' . 1.808(6) yes
C5 C6 . 1.511(8) yes
C5 C9 . 1.558(9) yes
C6 C7 . 1.505(8) yes
C6 Cl6 . 1.838(6) yes
C7 O7 . 1.365(7) yes
C7 C8 . 1.340(8) yes
O7 C7' . 1.435(8) yes
C8 C8a . 1.472(8) yes