#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006889.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_2006889
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 Cl3 O'
_chemical_formula_sum            'C12 H13 Cl3 O'
_chemical_formula_weight         279.59
_chemical_melting_point          324.5(5)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.818(2)
_cell_length_b                   11.1910(10)
_cell_length_c                   11.7900(10)
_cell_measurement_temperature    292(2)
_cell_volume                     1295.4(3)
_diffrn_ambient_temperature      292(2)
_exptl_crystal_density_diffrn    1.434
_refine_ls_R_factor_obs          .037
_refine_ls_wR_factor_obs         1.107
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '324-325' was changed to '324.5(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               2006889
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
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 .148(7) .059(3) .065(4) -.034(4) -.009(5) -.015(3)
C2 .119(6) .075(4) .257(16) -.051(5) .093(8) -.029(7)
C3 .064(4) .083(4) .104(5) -.023(3) .021(4) -.003(4)
C3a .054(2) .042(2) .061(3) -.002(2) .021(2) -.004(2)
C4 .056(3) .062(3) .057(3) .005(2) -.003(3) .001(2)
C5 .052(2) .047(2) .036(2) .010(2) .000(2) -.002(2)
C5' .077(4) .055(3) .062(3) .014(3) .035(3) .009(2)
Cl5 .154(2) .0746(9) .0491(7) .0135(11) -.0041(9) .0194(6)
C6 .041(2) .054(2) .044(2) .002(2) .001(2) .007(2)
O6 .047(2) .098(3) .078(3) .004(2) -.014(2) .018(2)
C6' .042(3) .111(5) .091(5) .012(3) -.027(3) .012(4)
C7a .062(3) .043(2) .039(2) .002(2) .013(2) .001(2)
C7 .072(3) .042(2) .051(3) .015(2) .002(3) .000(2)
C8 .063(3) .035(2) .039(2) -.003(2) .009(2) .000(2)
Cl8 .1276(13) .0819(9) .0438(6) -.0211(9) -.0051(8) .0082(6)
Cl8' .1114(11) .0475(6) .0763(8) -.0179(7) .0260(9) -.0151(6)
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 .1395(9) .4287(5) .7872(6) .091(2) Uani d . 1 . C
H1a .1753 .3559 .8204 .15(4) Uiso calc R 1 . H
H1b .0956 .4097 .7157 .11(3) Uiso calc R 1 . H
C2 .0387(10) .4925(7) .8698(14) .150(5) Uani d . 1 . C
H2a -.0542 .4700 .8520 .08(2) Uiso calc R 1 . H
H2b .0578 .4689 .9474 .21(7) Uiso calc R 1 . H
C3 .0559(6) .6246(6) .8573(7) .084(2) Uani d . 1 . C
H3a .0552 .6632 .9310 .11(3) Uiso calc R 1 . H
H3b -.0170 .6579 .8116 .07(2) Uiso calc R 1 . H
C3a .1926(5) .6422(4) .7992(5) .0524(11) Uani d . 1 . C
C4 .1943(5) .7114(5) .6828(5) .0585(12) Uani d . 1 . C
H4a .1490 .6661 .6237 .13(3) Uiso calc R 1 . H
H4b .1514 .7892 .6896 .09(2) Uiso calc R 1 . H
C5 .3424(5) .7228(4) .6599(4) .0448(10) Uani d . 1 . C
C5' .4063(6) .7794(5) .5734(4) .0649(15) Uani d . 1 . C
H5' .5009 .7779 .5696 .068(17) Uiso calc R 1 . H
Cl5 .3169(2) .85308(13) .47152(11) .0925(6) Uani d . 1 . Cl
C6 .4164(4) .6590(4) .7536(4) .0463(10) Uani d . 1 . C
O6 .5522(3) .6901(4) .7589(4) .0742(11) Uani d . 1 . O
C6' .6426(6) .6230(7) .8253(7) .081(2) Uani d . 1 . C
H6a .7324 .6565 .8197 .10(2) Uiso calc R 1 . H
H6b .6440 .5419 .7988 .10(3) Uiso calc R 1 . H
H6g .6134 .6246 .9030 .40(14) Uiso calc R 1 . H
C7a .2474(5) .5181(4) .7715(4) .0481(10) Uani d . 1 . C
C7 .3781(6) .5254(4) .7448(4) .0548(12) Uani d . 1 . C
H7 .4354 .4626 .7247 .07(2) Uiso calc R 1 . H
C8 .3201(5) .6934(4) .8572(4) .0457(10) Uani d . 1 . C
Cl8 .3563(2) .62452(13) .98790(11) .0844(5) Uani d . 1 . Cl
Cl8' .3134(2) .85072(11) .88086(13) .0784(5) Uani 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 C2 . 1.562(11) yes
C1 C7a . 1.468(8) yes
C2 C3 . 1.495(10) yes
C3 C3a . 1.520(7) yes
C3a C4 . 1.576(7) yes
C3a C7a . 1.525(6) yes
C3a C8 . 1.538(7) yes
C4 C5 . 1.484(7) yes
C5 C5' . 1.354(6) yes
C5 C6 . 1.503(6) yes
C5' Cl5 . 1.701(6) yes
C6 O6 . 1.380(6) yes
C6 C7 . 1.545(7) yes
C6 C8 . 1.592(6) yes
O6 C6' . 1.402(7) yes
C7 C7a . 1.323(8) yes
C8 Cl8 . 1.759(4) yes
C8 Cl8' . 1.783(4) yes