#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006291.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_2006291
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_journal_page_first  911
_journal_page_last  913
_publ_section_title
;
E-3,5-Dichloro-3,5-bis(chloromethyl)-1,2,4-trioxolane
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  P21/c
loop_
_publ_author_name
 'Griesbaum, Karl'
 'McCullough, Kevin J.'
 'Perner,  Iris'
 'Quinkert, Ralf-Olaf'
 'Rosair, Georgina M.'
_chemical_formula_moiety  'C4 H4 Cl4 O3'
_chemical_formula_sum  'C4 H4 Cl4 O3'
_chemical_formula_weight  241.87
_chemical_melting_point  314
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
_cell_length_a  10.732(2)
_cell_length_b  8.9450(10)
_cell_length_c  10.1450(10)
_cell_angle_alpha  90.00
_cell_angle_beta  115.810(10)
_cell_angle_gamma  90.00
_cell_volume  876.7(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.832
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs   .0362
_refine_ls_wR_factor_obs   .0873
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
 Cl1  .04013(8)  .12393(9)  .40401(12)  .0524(3) Uani d . 1 . Cl
 Cl2  .41882(8)  .02013(11)  .25996(13)  .0622(4) Uani d . 1 . Cl
 Cl3  .32703(11)  .39763(10)  .3223(2)  .0795(5) Uani d . 1 . Cl
 Cl4  .21114(10)  -.23670(10)  .46382(13)  .0692(4) Uani d . 1 . Cl
 O1  .1573(2)  -.0245(2)  .2027(3)  .0449(7) Uani d . 1 . O
 O2  .1231(2)  .1349(2)  .1953(3)  .0441(7) Uani d . 1 . O
 O3  .2870(2)  .0830(2)  .4174(2)  .0385(6) Uani d . 1 . O
 C1  .1692(3)  .1703(3)  .3425(4)  .0368(9) Uani d . 1 . C
 C2  .2880(3)  -.0265(3)  .3203(4)  .0397(10) Uani d . 1 . C
 C3  .1940(3)  .3363(3)  .3666(5)  .0513(11) Uani d . 1 . C
 H3A  .2186(3)  .3596(3)  .4683(5)  .077 Uiso calc R 1 . H
 H3B  .1093(3)  .3895(3)  .3066(5)  .077 Uiso calc R 1 . H
 C4  .3214(3)  -.1823(4)  .3858(5)  .0562(12) Uani d . 1 . C
 H4B  .4165(3)  -.1846(4)  .4603(5)  .084 Uiso calc R 1 . H
 H4A  .3130(3)  -.2530(4)  .3099(5)  .084 Uiso calc R 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
 Cl1  .0554(5)  .0532(4)  .0634(8)  -.0030(3)  .0397(5)  .0022(5)
 Cl2  .0509(4)  .0747(6)  .0733(9)  .0015(4)  .0385(5)  -.0061(6)
 Cl3  .0833(6)  .0497(5)  .1299(13)  -.0150(4)  .0692(7)  .0034(6)
 Cl4  .0848(6)  .0506(5)  .0720(9)  -.0009(4)  .0341(6)  .0155(5)
 O1  .0450(11)  .0443(11)  .042(2)  -.0002(9)  .0158(11)  -.0055(11)
 O2  .0475(11)  .0466(11)  .041(2)  .0070(9)  .0214(12)  .0090(11)
 O3  .0409(10)  .0371(10)  .036(2)  .0017(8)  .0147(10)  -.0031(10)
 C1  .0404(14)  .0390(14)  .036(3)  .0000(12)  .021(2)  .003(2)
 C2  .0420(14)  .045(2)  .036(2)  .0008(13)  .020(2)  -.001(2)
 C3  .057(2)  .037(2)  .070(3)  .0007(13)  .037(2)  .005(2)
 C4  .059(2)  .042(2)  .060(3)  .0099(14)  .019(2)  -.001(2)
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
 Cl1 C1 . 1.798(3) y
 Cl2 C2 . 1.807(4) y
 Cl3 C3 . 1.760(4) y
 Cl4 C4 . 1.755(4) y
 O1 C2 . 1.391(4) y
 O1 O2 . 1.465(3) y
 O2 C1 . 1.390(4) y
 O3 C2 . 1.392(4) y
 O3 C1 . 1.396(3) y
 C1 C3 . 1.510(4) y
 C2 C4 . 1.518(4) y