#------------------------------------------------------------------------------
#$Date: 2020-03-18 14:50:32 +0200 (Wed, 18 Mar 2020) $
#$Revision: 249482 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/30/2003008.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
loop_
_publ_author_name
'Iversen, B. B.'
'Larsen, F. K.'
'Pinkerton, A. A.'
'Martin, A.'
'Darovsky, A.'
'Reynolds, P. A.'
_publ_section_title
;
 Accurate charge densities in days -- use of synchrotrons,
 image plates and very low temperatures
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              363
_journal_page_last               374
_journal_paper_doi               10.1107/s0108768198010398
_journal_volume                  55
_journal_year                    1999
_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_Hall  'P 4n 2n'
_symmetry_space_group_name_H-M   'P 42 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3860(10)
_cell_length_b                   10.3860(10)
_cell_length_c                   11.742(2)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    ?
_cell_measurement_theta_max      23
_cell_measurement_theta_min      0
_cell_volume                     1266.6(4)
_diffrn_ambient_temperature      9.0(10)
_diffrn_radiation_source         ?
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.5603
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_theta_max         32
_diffrn_reflns_theta_min         30
_exptl_absorpt_coefficient_mu    5.35
_exptl_absorpt_correction_T_max  0.49
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_type   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.92
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'Octahedron 0.076 mm face to face'
_exptl_crystal_F_000             694.7
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_rad          ?
_reflns_number_observed          2529
_reflns_number_total             5826
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2020-03-18

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2003008
## 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
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)
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_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
