#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003008.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_2003008
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     1999
_journal_volume     B55
_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
    'x,y,z'
    '-x,-y,z'
    '1/2-y,1/2+x,1/2+z'
    '1/2+y,1/2-x,1/2+z'
    '1/2-x,1/2+y,1/2-z'
    '1/2+x,1/2-y,1/2-z'
    'y,x,-z'
    '-y,-x,-z'
    '-x,-y,z'
_cell_length_a     10.3860(10)
_cell_length_b     10.3860(10)
_cell_length_c     11.742(2)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     1266.6(4)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min     0
_cell_measurement_theta_max     23
_cell_measurement_temperature     ?
_exptl_crystal_description     'Octahedron 0.076 mm face to face'
_exptl_crystal_colour     ?
_exptl_crystal_size_max     ?
_exptl_crystal_size_mid     ?
_exptl_crystal_size_min     ?
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.92
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     694.7
_exptl_absorpt_coefficient_mu     5.35
_exptl_absorpt_correction_type     ?
_exptl_absorpt_correction_T_min     0.42
_exptl_absorpt_correction_T_max     0.49
_diffrn_ambient_temperature     9.0(10)
_diffrn_radiation_type     'Ag K\a'
_diffrn_radiation_wavelength     0.5603
_diffrn_radiation_source     ?
_diffrn_reflns_theta_min     30
_diffrn_reflns_theta_max     32
_diffrn_reflns_limit_h_min     -19
_diffrn_reflns_limit_h_max     19
_diffrn_reflns_limit_k_min     -6
_diffrn_reflns_limit_k_max     19
_diffrn_reflns_limit_l_min     -22
_diffrn_reflns_limit_l_max     22
loop_
    _diffrn_standard_refln_index_h
    _diffrn_standard_refln_index_k
    _diffrn_standard_refln_index_l
    ? ? ?
_reflns_number_total     5826
_reflns_number_observed     2529
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    Th .0 .0 .0
    S(1) -.08771(9) .24144(9) .09888(8)
    S(2) .18488(9) .09427(9) .16256(9)
    C(1) .1757(5) .3902(5) .1186(5)
    C(2) .0574(5) .2963(5) .3265(4)
    P .08313(10) .25808(10) .17869(8)
    H(1) .191(5) .371(5) .044(4)
    H(2) .264(5) .377(5) .156(5)
    H(3) .117(6) .465(6) .124(5)
    H(4) .017(7) .221(5) .359(4)
    H(5) .121(5) .309(5) .359(3)
    H(6) -.004(8) .354(6) .335(5)
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 .0043(2) .0043 .00440(10)
                               .00010(10)
                                        0 0
    S(1) .0051(4) .0059(4) .0061(4) .0006(3) -.0013(3) -.0005(3)
    S(2) .0052(4) .0064(4) .0068(4) .0011(3) -.0023(3) -.0010(3)
    C(1) .016(2)   .0034(15) .018(2)   -.0052(14) .0019(16) .0009(14)
    C(2) .0116(19) .0127(19) .0081(18) .0004(15) -.0008(14) .0008(14)
    P .0049(4) .0046(4) .0046(4) .0001(3) -.0013(3) -.0002(3)