#------------------------------------------------------------------------------
#$Date: 2014-03-22 09:56:48 +0200 (Sat, 22 Mar 2014) $
#$Revision: 107867 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/02/8100223.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_8100223
loop_
_publ_author_name
'Kuan, F. S.'
'Tiekink, E. R. T.'
_publ_section_title
;
Refinement of the crystal structure of bis(O,O'-diisopropyldithiophosphato-
S,S')platinum(II), Pt{[(CH₃)₂CHO]₂PS₂}₂
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              477
_journal_page_last               478
_journal_volume                  219
_journal_year                    2004
_chemical_formula_structural     'C12 H28 O4 P2 Pt S4'
_chemical_formula_sum            'C12 H28 O4 P2 Pt S4'
_chemical_formula_weight         621.61
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.322(2)
_cell_angle_beta                 96.640(3)
_cell_angle_gamma                98.788(2)
_cell_formula_units_Z            1
_cell_length_a                   6.3121(8)
_cell_length_b                   8.4235(10)
_cell_length_c                   10.9044(13)
_cell_measurement_temperature    223(2)
_cell_volume                     557.58(12)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.851
_cod_database_code               8100223
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 0.0000 0.0000 0.0000 0.02397(7) Uani 1 1 a d S . .
S1 S 0.32457(17) -0.06319(17) 0.08676(11) 0.0379(2) Uani 1 2 i d . . .
S2 S -0.12885(17) -0.08187(15) 0.17578(10) 0.0341(2) Uani 1 2 i d . . .
P1 P 0.17433(17) -0.11204(13) 0.23184(10) 0.02822(19) Uani 1 2 i d . . .
O1 O 0.2827(5) -0.0068(4) 0.3640(3) 0.0344(6) Uani 1 2 i d . . .
O2 O 0.1938(5) -0.2836(4) 0.2660(3) 0.0341(6) Uani 1 2 i d . . .
C1 C 0.3099(8) 0.1727(5) 0.3878(5) 0.0382(9) Uani 1 2 i d . . .
H1 H 0.2348 0.2079 0.3151 0.046 Uiso 1 2 i calc R . .
C2 C 0.2084(13) 0.2235(8) 0.5039(7) 0.0639(17) Uani 1 2 i d . . .
H2A H 0.0547 0.1783 0.4875 0.096 Uiso 1 2 i calc R . .
H2B H 0.2286 0.3422 0.5254 0.096 Uiso 1 2 i calc R . .
H2C H 0.2767 0.1827 0.5734 0.096 Uiso 1 2 i calc R . .
C3 C 0.5512(9) 0.2381(7) 0.4041(6) 0.0534(13) Uani 1 2 i d . . .
H3A H 0.6066 0.2019 0.3265 0.080 Uiso 1 2 i calc R . .
H3B H 0.6249 0.1971 0.4718 0.080 Uiso 1 2 i calc R . .
H3C H 0.5764 0.3569 0.4246 0.080 Uiso 1 2 i calc R . .
C4 C 0.1248(8) -0.4341(5) 0.1692(4) 0.0380(9) Uani 1 2 i d . . .
H4 H 0.0619 -0.4072 0.0897 0.046 Uiso 1 2 i calc R . .
C5 C -0.0465(10) -0.5416(7) 0.2186(7) 0.0545(14) Uani 1 2 i d . . .
H5A H -0.1696 -0.4868 0.2291 0.082 Uiso 1 2 i calc R . .
H5B H 0.0133 -0.5620 0.2991 0.082 Uiso 1 2 i calc R . .
H5C H -0.0931 -0.6450 0.1591 0.082 Uiso 1 2 i calc R . .
C6 C 0.3212(11) -0.5070(8) 0.1496(7) 0.0588(15) Uani 1 2 i d . . .
H6A H 0.4232 -0.4323 0.1174 0.088 Uiso 1 2 i calc R . .
H6B H 0.2807 -0.6102 0.0895 0.088 Uiso 1 2 i calc R . .
H6C H 0.3879 -0.5260 0.2291 0.088 Uiso 1 2 i calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt S1 2.3326(11) . ?
Pt S1 2.3326(11) 2 ?
Pt S2 2.3397(10) 2 ?
Pt S2 2.3397(10) . ?
S1 P1 2.0081(15) . ?
S2 P1 2.0086(15) . ?
P1 O1 1.568(3) . ?
P1 O2 1.575(3) . ?
O1 C1 1.467(5) . ?
O2 C4 1.469(5) . ?
C1 C2 1.508(8) . ?
C1 C3 1.517(7) . ?
C4 C6 1.485(8) . ?
C4 C5 1.513(8) . ?
