#------------------------------------------------------------------------------
#$Date: 2020-03-18 12:50:32 +0000 (Wed, 18 Mar 2020) $
#$Revision: 249482 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/30/2003009.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
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                   10.420(4)
_cell_length_b                   10.420(4)
_cell_length_c                   11.784(8)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    ?
_cell_measurement_theta_max      22
_cell_measurement_theta_min      0
_cell_volume                     1279.0(10)
_diffrn_ambient_temperature      28(5)
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.394(2)
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_theta_max         43.9
_diffrn_reflns_theta_min         5.5
_exptl_absorpt_coefficient_mu    2.23
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.9
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description
'Octahedron 0.076 mm face to face, corner off'
_exptl_crystal_F_000             698.9
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_rad          ?
_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               2003009
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)
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_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?