#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000739.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_2000739
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1992
_journal_volume 48
_journal_page_first  1199
_journal_page_last  1201
loop_
_publ_author_name
 'Rogers, r.D.'
 'Bond, A.H.'
_chemical_formula_moiety  'C12 H24 O6,2(Cl1 H13 O7 Th1),4Cl,2(H2 O1)'
_chemical_formula_sum  'C12 H54 Cl6 O22 Th2'
_chemical_formula_weight  1227.3
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_cell_length_a  9.227(3)
_cell_length_b  10.599(3)
_cell_length_c  11.089(2)
_cell_angle_alpha  74.01(2)
_cell_angle_beta  67.36(2)
_cell_angle_gamma  77.02(2)
_cell_volume  953.6
_cell_formula_units_Z  1
_exptl_crystal_density_diffrn  2.14
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  580
_exptl_absorpt_coefficient_mu  8.55
_diffrn_radiation_type  Mo
_diffrn_radiation_wavelength  0.71073
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 Th .08934(5) .90772(4) .34698(4)
 Cl(1) .3362(4) .8144(3) .4458(3)
 Cl(2) .3324(4) 1.2106(4) -.0664(3)
 Cl(3) .2181(4) .7513(3) -.0572(3)
 O(1) .0400(10)
     1.1047(7) .4211(8)
 O(2) .3000(10)
     .7887(9) .1758(9)
 O(3) .3230(10)
     1.0383(8) .2125(9)
 O(4) .0500(10)
     .6723(8) .4561(8)
 O(5) .0560(10)
     1.0680(10)
        .1413(9)
 O(6) -.2030(10)
      .9670(10)
        .3908(9)
 O(7) -.0230(10)
      .7965(9) .2249(9)
 O(8) .1420(10)
     .4510(10)
       .6724(9)
 O(9) .2810(10)
     .4690(10)
       .3860(10)
 O(10) .1250(10)
      .3535(9) .2684(9)
 O(11) -.3740(10)
       1.0000(10)
       .2310(10)
 C(1) .307(2) .435(2) .597(2)
 C(2) .339(2) .3770(10)
       .4800(10)
 C(3) .351(2) .453(2) .252(2)
 C(4) .300(2) .346(2) .233(2)
 C(5) .060(3) .439(2) .172(2)
 C(6) -.107(2) .473(2) .229(2)
 H1C1 0.343 0.520 0.566
 H2C1 0.361 0.379 0.654
 H1C2 0.287 0.300 0.509
 H2C2 0.450 0.353 0.440
 H1C3 0.323 0.531 0.195
 H2C3 0.463 0.436 0.230
 H1C4 0.347 0.339 0.141
 H2C4 0.335 0.267 0.287
 H1C5 0.082 0.395 0.102
 H2C5 0.107 0.518 0.137
 H1C6 -0.156 0.395 0.270
 H2C6 -0.148 0.524 0.161