#------------------------------------------------------------------------------
#$Date: 2009-11-14 14:09:05 +0100 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003009.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_2003009
_journal_name_full               'Acta Crystallographica, Section B'
_journal_volume                  55
_journal_year     1999
_journal_page_first     363
_journal_page_last     374
_chemical_formula_moiety     'C8 H24 P4 S8 Th'
_chemical_formula_sum     'C8 H24 P4 S8 Th'
_chemical_formula_weight     732.7
_symmetry_cell_setting     Tetragonal
_symmetry_space_group_name_H-M     'P 42 21 2'
_symmetry_space_group_name_Hall     'P 4n 2n'
## loop_
##     _symmetry_equiv_pos_as_xyz
##     ?
_cell_length_a     10.420(4)
_cell_length_b     10.420(4)
_cell_length_c     11.784(8)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     1279.0(10)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min     0
_cell_measurement_theta_max     22
_cell_measurement_temperature     ?
_exptl_crystal_description     'Octahedron 0.076 mm face to face, corner off'
_exptl_crystal_colour     ?
_exptl_crystal_size_max     ?
_exptl_crystal_size_mid     ?
_exptl_crystal_size_min     ?
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.9
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     698.9
_exptl_absorpt_coefficient_mu     2.23
_exptl_absorpt_correction_type     ?
_exptl_absorpt_correction_T_min     0.72
_exptl_absorpt_correction_T_max     0.76
_diffrn_ambient_temperature     28(5)
_diffrn_radiation_type     Synchrotron
_diffrn_radiation_wavelength     0.394(2)
_diffrn_radiation_source     Synchrotron
_diffrn_reflns_theta_min     5.5
_diffrn_reflns_theta_max     43.9
_diffrn_reflns_limit_h_min     -35
_diffrn_reflns_limit_h_max     29
_diffrn_reflns_limit_k_min     -29
_diffrn_reflns_limit_k_max     29
_diffrn_reflns_limit_l_min     -18
_diffrn_reflns_limit_l_max     41
loop_
    _diffrn_standard_refln_index_h
    _diffrn_standard_refln_index_k
    _diffrn_standard_refln_index_l
    ? ? ?
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    Th .0 .0 .0
    S(1) -.08773(3) .24137(3) .09911(3)
    S(2) .18500(3) .09411(3) .16248(3)
    C(1) .1746(2) .3891(2) .1192(2)
    C(2) .0572(2) .2963(2) .32660(10)
    P .08302(3) .25788(3) .17861(3)
    H(1) .185(2) .373(2) .056(3)
    H(2) .247(4) .389(2) .151(2)
    H(3) .135(3) .464(4) .127(2)
    H(4) .020(4) .229(4) .356(3)
    H(5) .131(4) .311(3) .358(3)
    H(6) .005(4) .359(4) .337(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
    Th .0023(2) .0023 .00260(10)
                               .00010(10)
                                        .0 .0
    S(1) .00540(10)
                  .00620(10)
                           .00620(10)
                                    .00100(10)
                                             -.00160(10)
                                                       -.00090(10)
    S(2) .00630(10)
                  .00650(10)
                           .00770(10)
                                    .00110(10)
                                             -.00200(10)
                                                       -.00080(10)
    C(1) .0112(7) .0072(6) .0157(8) -.0024(6) .0001(5) -.0007(4)
    C(2) .0120(7) .0183(8) .0065(6) .0022(6) -.0007(5) -.0014(4)
    P .00550(10)
               .00580(10)
                        .00530(10)
                                 .00020(10)
                                          -.00110(10)
                                                    -.00060(10)