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The structures of two polymorphs, one triclinic and one monoclinic, of cis-dichlorobis(dibenzyl sulfido-κS)platinum(II), cis-PtCl2(Bz2S)2, have been determined at 295, 250, 200, 150 and 100 K. In both polymorphs the complex has a structure where platinum(II) coordinates two dibenzyl sulfide molecules and two chloro ligands, forming a complex with pseudo-square-planar coordination geometry. The triclinic polymorph shows disorder at all temperatures. Both polymorphs have a packing arrangement involving centrosymmetric structural dimers. cis-PtCl2(Bz2S)2 belongs to a group of complexes with the general formula PtX2L2, where X is a halogen and L is a ligand with a donor atom from groups 14, 15 or 16. The distribution of structural classes among 173 cis-PtX2L2 compounds found in the Cambridge Structural Database (CSD, Version 5.28, November 2006) has been investigated. The predominant structural class [notation according to Belsky & Zorkii (1977). Acta Cryst. A33, 1004–1006] among the cis compounds is P21/c, Z = 4 (1) (73 structures, 42%), followed by P\bar 1, Z = 2 (1) (33 structures, 19%). Inversion centres combined with the screw-axis/glide plane are the dominating packing operators (56%) followed by the inversion centre (21%). The cis and trans influence in cis/trans-PtCl2L2 compounds has been investigated using data from the CSD. The cis influence is small for donor atoms in groups 15 and 16. The trans influence is small for group 16 donor atoms and for nitrogen, but for phosphorus it is significantly greater than the other donor atoms studied.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768108005211/ry5016sup1.cif
Contains datablocks abtri295, abtri250, abtri200, abtri150, tri100, abmon295, abmon250, abmon200, abmon150, abmon100

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768108005211/ry5016abtri295sup2.hkl
Contains datablock abciclbz

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768108005211/ry5016abtri250sup3.hkl
Contains datablock abtri250

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768108005211/ry5016abtri200sup4.hkl
Contains datablock abtri200

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768108005211/ry5016abtri150sup5.hkl
Contains datablock abinstri

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768108005211/ry5016tri100sup6.hkl
Contains datablock tri100

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768108005211/ry5016abmon295sup7.hkl
Contains datablock abcbzcl2

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768108005211/ry5016abmon250sup8.hkl
Contains datablock abmon250

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768108005211/ry5016abmon200sup9.hkl
Contains datablock abmon200

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768108005211/ry5016abmon150sup10.hkl
Contains datablock abinsmon

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768108005211/ry5016abmon100sup11.hkl
Contains datablock CRYSTALS_cif

CCDC references: 685129; 685130; 685131; 685132; 685133; 685134; 685135; 685136; 685137; 685138

Computing details top

For all compounds, data collection: CrysAlis 1.171.29 (Oxford Diffraction, 2006); cell refinement: CrysAlis 1.171.29 (Oxford Diffraction, 2006); data reduction: CrysAlis 1.171.29 (Oxford Diffraction, 2006); program(s) used to solve structure: SHELXTL 5.1 (Sheldrick, 1998); program(s) used to refine structure: SHELXTL 5.1 (Sheldrick, 1998); molecular graphics: DIAMOND (Brandenburg, 2000), Mercury (Bruno et al., 2002; software used to prepare material for publication: enCIFer version 1.1 (CCDC, 2004).

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
[Figure 6]
(abtri295) cis-dichlorobis(dibenzyl sulfido-κS)platinum(II) top
Crystal data top
C28H28Cl2PtS2Z = 2
Mr = 694.61F(000) = 680
Triclinic, P1Dx = 1.613 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 8.3661 (5) ÅCell parameters from 14109 reflections
b = 12.2534 (6) Åθ = 2.8–32.7°
c = 15.8692 (8) ŵ = 5.25 mm1
α = 69.052 (5)°T = 295 K
β = 89.258 (4)°Prism, yellow
γ = 71.378 (5)°0.28 × 0.19 × 0.13 mm
V = 1430.29 (15) Å3
Data collection top
Oxford Diffraction XCALIBUR3
diffractometer
9122 independent reflections
Radiation source: Sealed tube7325 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.024
ω–scansθmax = 32.7°, θmin = 2.8°
Absorption correction: numerical
(CrysAlis 1.171.29, Oxford Diffraction, 2006)
h = 127
Tmin = 0.304, Tmax = 0.569k = 1718
14109 measured reflectionsl = 2223
Refinement top
Refinement on F2Primary atom site location: heavy-atom method
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.036Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.102H-atom parameters constrained
S = 0.99 w = 1/[σ2(Fo2) + (0.0642P)2]
where P = (Fo2 + 2Fc2)/3
9122 reflections(Δ/σ)max = 0.010
360 parametersΔρmax = 2.23 e Å3
72 restraintsΔρmin = 1.88 e Å3
Crystal data top
C28H28Cl2PtS2γ = 71.378 (5)°
Mr = 694.61V = 1430.29 (15) Å3
Triclinic, P1Z = 2
a = 8.3661 (5) ÅMo Kα radiation
b = 12.2534 (6) ŵ = 5.25 mm1
c = 15.8692 (8) ÅT = 295 K
α = 69.052 (5)°0.28 × 0.19 × 0.13 mm
β = 89.258 (4)°
Data collection top
Oxford Diffraction XCALIBUR3
diffractometer
9122 independent reflections
Absorption correction: numerical
(CrysAlis 1.171.29, Oxford Diffraction, 2006)
7325 reflections with I > 2σ(I)
Tmin = 0.304, Tmax = 0.569Rint = 0.024
14109 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.03672 restraints
wR(F2) = 0.102H-atom parameters constrained
S = 0.99Δρmax = 2.23 e Å3
9122 reflectionsΔρmin = 1.88 e Å3
360 parameters
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Pt10.585110 (16)0.908476 (12)0.766805 (9)0.04095 (6)
S10.85950 (11)0.90264 (9)0.77090 (6)0.03913 (18)
Cl20.30900 (13)0.90808 (12)0.76500 (9)0.0611 (3)
Cl10.48356 (14)1.12137 (10)0.72731 (9)0.0584 (3)
C110.8817 (5)0.9379 (4)0.9309 (3)0.0491 (9)
C10.8870 (5)0.9944 (4)0.6564 (3)0.0552 (10)
H1A0.79151.07090.63080.066*
H1B0.99061.01400.65580.066*
C230.6335 (6)0.5974 (4)0.9666 (3)0.0574 (11)
C40.5729 (6)0.6175 (4)0.8728 (3)0.0622 (12)
H4A0.45220.66420.85980.075*
H4B0.59050.53800.86760.075*
C120.7419 (7)0.9834 (6)0.9718 (4)0.0718 (14)
H120.64861.04960.93620.086*
C161.0173 (7)0.8391 (5)0.9848 (4)0.0712 (13)
H161.11220.80620.95900.085*
C240.5473 (8)0.6783 (5)1.0072 (4)0.0762 (14)
H240.45250.74600.97510.091*
C280.7747 (7)0.4965 (5)1.0158 (5)0.0816 (16)
H280.83470.44040.99020.098*
C140.8713 (9)0.8352 (7)1.1162 (4)0.0820 (17)
H140.86720.79991.17830.098*
C130.7392 (9)0.9325 (7)1.0634 (5)0.089 (2)
H130.64510.96531.08970.107*
C260.7389 (10)0.5614 (8)1.1427 (5)0.094 (2)
H260.77470.54941.20160.113*
C250.5998 (11)0.6601 (7)1.0949 (5)0.094 (2)
H250.54010.71531.12140.113*
C151.0118 (10)0.7884 (6)1.0782 (5)0.0903 (19)
H151.10410.72241.11480.108*
C270.8250 (9)0.4804 (7)1.1038 (5)0.101 (2)
H270.91950.41311.13670.121*
S20.68809 (14)0.70264 (9)0.79049 (8)0.0481 (2)
C20.8867 (5)0.9994 (4)0.8310 (3)0.0509 (9)
H2A0.99451.01290.82050.061*
H2B0.79691.07950.80760.061*
C30.6021 (8)0.7026 (5)0.6847 (4)0.0706 (14)
H3A0.47960.72460.68200.085*
H3B0.62870.76320.63290.085*
C17A0.6816 (19)0.5721 (9)0.6822 (11)0.074 (4)0.599 (18)
C18A0.8503 (19)0.5306 (11)0.6667 (11)0.099 (4)0.599 (18)
H18A0.91820.57900.66280.119*0.599 (18)
C19A0.9176 (18)0.4168 (11)0.6572 (10)0.131 (6)0.599 (18)
H19A1.03050.38910.64680.157*0.599 (18)
C20A0.816 (2)0.3445 (9)0.6631 (10)0.132 (8)0.599 (18)
H20A0.86120.26840.65670.159*0.599 (18)
C21A0.648 (2)0.3860 (13)0.6785 (10)0.128 (7)0.599 (18)
H21A0.57970.33760.68250.154*0.599 (18)
C22A0.5802 (18)0.4998 (12)0.6881 (10)0.107 (5)0.599 (18)
H22A0.46740.52760.69840.128*0.599 (18)
C17B0.637 (3)0.5851 (13)0.6724 (17)0.074 (5)0.401 (18)
C18B0.804 (3)0.5108 (18)0.6758 (16)0.100 (5)0.401 (18)
H18B0.89310.53570.68630.121*0.401 (18)
C19B0.837 (3)0.3994 (17)0.6633 (14)0.128 (7)0.401 (18)
H19B0.94850.34970.66550.154*0.401 (18)
C20B0.704 (4)0.3621 (16)0.6475 (16)0.134 (9)0.401 (18)
H20B0.72570.28750.63920.161*0.401 (18)
C21B0.537 (3)0.436 (2)0.6442 (17)0.137 (8)0.401 (18)
H21B0.44760.41150.63360.164*0.401 (18)
C22B0.504 (3)0.5479 (18)0.6567 (17)0.111 (6)0.401 (18)
H22B0.39220.59760.65440.133*0.401 (18)
C5A0.897 (3)0.904 (2)0.6012 (13)0.045 (4)0.32 (2)
C6A1.038 (3)0.798 (2)0.6186 (15)0.078 (5)0.32 (2)
H6A1.12130.77380.66620.094*0.32 (2)
C7A1.055 (3)0.728 (2)0.5649 (18)0.102 (6)0.32 (2)
H7A1.14930.65660.57650.123*0.32 (2)
C8A0.931 (4)0.763 (2)0.4938 (15)0.100 (7)0.32 (2)
H8A0.94190.71650.45780.120*0.32 (2)
C9A0.790 (3)0.870 (2)0.4764 (13)0.069 (5)0.32 (2)
H9A0.70640.89360.42880.083*0.32 (2)
C10A0.773 (3)0.940 (2)0.5301 (13)0.059 (4)0.32 (2)
H10A0.67841.01090.51840.071*0.32 (2)
C5B0.8792 (15)0.9374 (10)0.5914 (7)0.052 (2)0.68 (2)
C6B1.0136 (13)0.8338 (10)0.5939 (7)0.067 (3)0.68 (2)
H6B1.11030.80430.63470.081*0.68 (2)
C7B1.0035 (15)0.7743 (11)0.5352 (7)0.088 (4)0.68 (2)
H7B1.09340.70490.53690.106*0.68 (2)
C8B0.8590 (18)0.8183 (13)0.4742 (6)0.085 (5)0.68 (2)
H8B0.85220.77850.43490.102*0.68 (2)
C9B0.7246 (15)0.9219 (13)0.4717 (6)0.081 (4)0.68 (2)
H9B0.62790.95140.43080.097*0.68 (2)
C10B0.7347 (14)0.9815 (12)0.5303 (7)0.068 (3)0.68 (2)
H10B0.64481.05080.52870.081*0.68 (2)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pt10.03746 (8)0.04703 (9)0.04422 (9)0.01978 (6)0.00816 (6)0.01895 (7)
S10.0348 (4)0.0458 (5)0.0430 (4)0.0178 (3)0.0075 (3)0.0199 (4)
Cl20.0372 (4)0.0808 (7)0.0704 (7)0.0261 (5)0.0100 (4)0.0285 (6)
Cl10.0521 (5)0.0459 (5)0.0748 (7)0.0132 (4)0.0056 (5)0.0228 (5)
C110.051 (2)0.057 (2)0.057 (2)0.0273 (18)0.0104 (18)0.033 (2)
C10.052 (2)0.066 (3)0.054 (2)0.035 (2)0.0142 (18)0.016 (2)
C230.060 (2)0.050 (2)0.063 (3)0.033 (2)0.008 (2)0.009 (2)
C40.074 (3)0.059 (3)0.066 (3)0.043 (2)0.012 (2)0.020 (2)
C120.056 (3)0.090 (4)0.086 (4)0.028 (3)0.020 (3)0.050 (3)
C160.069 (3)0.080 (3)0.073 (3)0.021 (3)0.008 (3)0.041 (3)
C240.082 (4)0.061 (3)0.077 (4)0.021 (3)0.005 (3)0.019 (3)
C280.072 (3)0.067 (3)0.089 (4)0.020 (3)0.015 (3)0.014 (3)
C140.108 (5)0.108 (5)0.060 (3)0.064 (4)0.022 (3)0.043 (3)
C130.086 (4)0.138 (6)0.091 (5)0.065 (4)0.045 (4)0.076 (5)
C260.110 (5)0.115 (6)0.069 (4)0.065 (5)0.002 (4)0.023 (4)
C250.127 (6)0.090 (5)0.076 (4)0.043 (4)0.012 (4)0.036 (4)
C150.109 (5)0.086 (4)0.074 (4)0.038 (4)0.004 (4)0.023 (3)
C270.072 (4)0.098 (5)0.091 (5)0.021 (4)0.014 (3)0.007 (4)
S20.0524 (5)0.0438 (5)0.0548 (6)0.0249 (4)0.0097 (4)0.0188 (4)
C20.046 (2)0.058 (2)0.065 (3)0.0274 (18)0.0088 (18)0.033 (2)
C30.098 (4)0.066 (3)0.060 (3)0.041 (3)0.004 (3)0.027 (2)
C17A0.120 (10)0.064 (5)0.057 (5)0.048 (6)0.020 (6)0.030 (4)
C18A0.169 (12)0.063 (6)0.094 (7)0.069 (6)0.064 (7)0.038 (5)
C19A0.220 (18)0.077 (7)0.118 (9)0.069 (9)0.100 (10)0.047 (6)
C20A0.24 (2)0.080 (7)0.137 (11)0.099 (12)0.076 (14)0.066 (8)
C21A0.21 (2)0.099 (12)0.128 (14)0.105 (14)0.031 (13)0.054 (11)
C22A0.152 (14)0.082 (10)0.115 (12)0.075 (10)0.018 (10)0.039 (9)
C17B0.123 (11)0.062 (6)0.058 (7)0.051 (7)0.021 (8)0.029 (6)
C18B0.177 (14)0.059 (7)0.094 (9)0.062 (7)0.054 (9)0.042 (7)
C19B0.222 (19)0.071 (8)0.111 (10)0.061 (10)0.106 (11)0.050 (8)
C20B0.23 (2)0.082 (8)0.137 (13)0.085 (14)0.075 (16)0.070 (9)
C21B0.21 (2)0.107 (13)0.143 (16)0.104 (15)0.024 (14)0.057 (12)
C22B0.151 (16)0.082 (12)0.125 (14)0.062 (11)0.021 (12)0.049 (11)
C5A0.053 (6)0.055 (9)0.031 (5)0.025 (7)0.011 (5)0.013 (6)
C6A0.090 (9)0.077 (10)0.064 (10)0.022 (8)0.024 (8)0.028 (8)
C7A0.129 (12)0.080 (12)0.075 (11)0.017 (10)0.024 (10)0.020 (9)
C8A0.124 (15)0.124 (15)0.069 (9)0.055 (12)0.035 (10)0.047 (10)
C9A0.083 (11)0.104 (13)0.053 (6)0.051 (10)0.017 (8)0.048 (8)
C10A0.059 (9)0.071 (10)0.049 (6)0.031 (7)0.011 (6)0.016 (7)
C5B0.054 (4)0.053 (6)0.051 (4)0.031 (4)0.017 (3)0.011 (4)
C6B0.073 (5)0.074 (7)0.056 (6)0.026 (5)0.011 (4)0.024 (5)
C7B0.121 (9)0.078 (8)0.062 (7)0.024 (7)0.027 (7)0.031 (6)
C8B0.113 (12)0.110 (12)0.064 (6)0.058 (10)0.039 (7)0.053 (7)
C9B0.088 (8)0.115 (11)0.052 (4)0.050 (8)0.014 (5)0.030 (6)
C10B0.066 (6)0.083 (8)0.052 (4)0.029 (5)0.006 (4)0.020 (5)
Geometric parameters (Å, º) top
Pt1—S12.2748 (9)C17A—C18A1.3900
Pt1—S22.2776 (10)C17A—C22A1.3900
Pt1—Cl22.3121 (10)C18A—C19A1.3900
Pt1—Cl12.3128 (11)C18A—H18A0.9300
S1—C11.819 (4)C19A—C20A1.3900
S1—C21.831 (4)C19A—H19A0.9300
C11—C161.375 (7)C20A—C21A1.3900
C11—C121.386 (7)C20A—H20A0.9300
C11—C21.499 (6)C21A—C22A1.3900
C1—C5B1.449 (8)C21A—H21A0.9300
C1—C5A1.623 (16)C22A—H22A0.9300
C1—H1A0.9700C17B—C18B1.3900
C1—H1B0.9700C17B—C22B1.3900
C23—C241.381 (8)C18B—C19B1.3900
C23—C281.391 (7)C18B—H18B0.9300
C23—C41.487 (7)C19B—C20B1.3900
C4—S21.832 (4)C19B—H19B0.9300
C4—H4A0.9700C20B—C21B1.3900
C4—H4B0.9700C20B—H20B0.9300
C12—C131.366 (9)C21B—C22B1.3900
C12—H120.9300C21B—H21B0.9300
C16—C151.394 (8)C22B—H22B0.9300
C16—H160.9300C5A—C6A1.3900
C24—C251.383 (9)C5A—C10A1.3900
C24—H240.9300C6A—C7A1.3900
C28—C271.389 (10)C6A—H6A0.9300
C28—H280.9300C7A—C8A1.3900
C14—C131.346 (9)C7A—H7A0.9300
C14—C151.368 (9)C8A—C9A1.3900
C14—H140.9300C8A—H8A0.9300
C13—H130.9300C9A—C10A1.3900
C26—C271.362 (11)C9A—H9A0.9300
C26—C251.364 (11)C10A—H10A0.9300
C26—H260.9300C5B—C6B1.3900
C25—H250.9300C5B—C10B1.3900
C15—H150.9300C6B—C7B1.3900
C27—H270.9300C6B—H6B0.9300
S2—C31.835 (5)C7B—C8B1.3900
C2—H2A0.9700C7B—H7B0.9300
C2—H2B0.9700C8B—C9B1.3900
C3—C17B1.458 (14)C8B—H8B0.9300
C3—C17A1.538 (11)C9B—C10B1.3900
C3—H3A0.9700C9B—H9B0.9300
C3—H3B0.9700C10B—H10B0.9300
S1—Pt1—S287.15 (4)C17A—C3—H3B110.0
S1—Pt1—Cl2178.29 (4)S2—C3—H3B110.0
S2—Pt1—Cl291.26 (4)H3A—C3—H3B108.3
S1—Pt1—Cl192.06 (4)C18A—C17A—C22A120.0
S2—Pt1—Cl1174.17 (4)C18A—C17A—C3120.3 (8)
Cl2—Pt1—Cl189.59 (4)C22A—C17A—C3119.5 (8)
C1—S1—C299.8 (2)C17A—C18A—C19A120.0
C1—S1—Pt1106.38 (14)C17A—C18A—H18A120.0
C2—S1—Pt1109.56 (13)C19A—C18A—H18A120.0
C16—C11—C12118.4 (5)C20A—C19A—C18A120.0
C16—C11—C2121.3 (4)C20A—C19A—H19A120.0
C12—C11—C2120.3 (5)C18A—C19A—H19A120.0
C5B—C1—S1113.2 (6)C19A—C20A—C21A120.0
C5A—C1—S1103.3 (9)C19A—C20A—H20A120.0
C5B—C1—H1A100.6C21A—C20A—H20A120.0
C5A—C1—H1A111.1C22A—C21A—C20A120.0
S1—C1—H1A111.1C22A—C21A—H21A120.0
C5B—C1—H1B111.3C20A—C21A—H21A120.0
C5A—C1—H1B111.1C21A—C22A—C17A120.0
S1—C1—H1B111.1C21A—C22A—H22A120.0
H1A—C1—H1B109.1C17A—C22A—H22A120.0
C24—C23—C28118.6 (5)C18B—C17B—C22B120.0
C24—C23—C4120.1 (5)C18B—C17B—C3120.1 (14)
C28—C23—C4121.3 (5)C22B—C17B—C3119.9 (14)
C23—C4—S2110.2 (3)C19B—C18B—C17B120.0
C23—C4—H4A109.6C19B—C18B—H18B120.0
S2—C4—H4A109.6C17B—C18B—H18B120.0
C23—C4—H4B109.6C20B—C19B—C18B120.0
S2—C4—H4B109.6C20B—C19B—H19B120.0
H4A—C4—H4B108.1C18B—C19B—H19B120.0
C13—C12—C11120.9 (6)C19B—C20B—C21B120.0
C13—C12—H12119.5C19B—C20B—H20B120.0
C11—C12—H12119.5C21B—C20B—H20B120.0
C11—C16—C15119.7 (5)C22B—C21B—C20B120.0
C11—C16—H16120.2C22B—C21B—H21B120.0
C15—C16—H16120.2C20B—C21B—H21B120.0
C23—C24—C25121.0 (6)C21B—C22B—C17B120.0
C23—C24—H24119.5C21B—C22B—H22B120.0
C25—C24—H24119.5C17B—C22B—H22B120.0
C27—C28—C23119.3 (6)C6A—C5A—C10A120.0
C27—C28—H28120.4C6A—C5A—C1120.1 (13)
C23—C28—H28120.4C10A—C5A—C1119.6 (12)
C13—C14—C15119.9 (6)C5A—C6A—C7A120.0
C13—C14—H14120.1C5A—C6A—H6A120.0
C15—C14—H14120.1C7A—C6A—H6A120.0
C14—C13—C12120.7 (6)C6A—C7A—C8A120.0
C14—C13—H13119.6C6A—C7A—H7A120.0
C12—C13—H13119.6C8A—C7A—H7A120.0
C27—C26—C25119.7 (7)C9A—C8A—C7A120.0
C27—C26—H26120.2C9A—C8A—H8A120.0
C25—C26—H26120.2C7A—C8A—H8A120.0
C26—C25—C24120.1 (7)C8A—C9A—C10A120.0
C26—C25—H25120.0C8A—C9A—H9A120.0
C24—C25—H25120.0C10A—C9A—H9A120.0
C14—C15—C16120.3 (6)C9A—C10A—C5A120.0
C14—C15—H15119.8C9A—C10A—H10A120.0
C16—C15—H15119.8C5A—C10A—H10A120.0
C26—C27—C28121.3 (6)C6B—C5B—C10B120.0
C26—C27—H27119.3C6B—C5B—C1119.5 (6)
C28—C27—H27119.3C10B—C5B—C1120.4 (7)
C4—S2—C3100.7 (2)C7B—C6B—C5B120.0
C4—S2—Pt1110.67 (17)C7B—C6B—H6B120.0
C3—S2—Pt1101.33 (17)C5B—C6B—H6B120.0
C11—C2—S1110.5 (3)C6B—C7B—C8B120.0
C11—C2—H2A109.6C6B—C7B—H7B120.0
S1—C2—H2A109.6C8B—C7B—H7B120.0
C11—C2—H2B109.6C7B—C8B—C9B120.0
S1—C2—H2B109.6C7B—C8B—H8B120.0
H2A—C2—H2B108.1C9B—C8B—H8B120.0
C17B—C3—S2119.2 (10)C10B—C9B—C8B120.0
C17A—C3—S2108.6 (7)C10B—C9B—H9B120.0
C17B—C3—H3A97.2C8B—C9B—H9B120.0
C17A—C3—H3A110.0C9B—C10B—C5B120.0
S2—C3—H3A110.0C9B—C10B—H10B120.0
C17B—C3—H3B111.1C5B—C10B—H10B120.0
(abtri250) cis-dichlorobis(dibenzyl sulfido-κS)platinum(II) top
Crystal data top
C28H28Cl2PtS2Z = 2
Mr = 694.61F(000) = 680
Triclinic, P1Dx = 1.623 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 8.3411 (7) ÅCell parameters from 12940 reflections
b = 12.2228 (11) Åθ = 2.6–32.6°
c = 15.8547 (19) ŵ = 5.29 mm1
α = 69.022 (10)°T = 250 K
β = 89.222 (8)°Prism, yellow
γ = 71.433 (8)°0.28 × 0.19 × 0.13 mm
V = 1421.5 (3) Å3
Data collection top
Oxford Diffraction XCALIBUR3
diffractometer
8515 independent reflections
Radiation source: Sealed tube6931 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.043
ω–scansθmax = 32.6°, θmin = 2.6°
Absorption correction: numerical
(CrysAlis 1.171.29, Oxford Diffraction, 2006)
h = 128
Tmin = 0.302, Tmax = 0.566k = 1815
12940 measured reflectionsl = 2323
Refinement top
Refinement on F2Primary atom site location: heavy-atom method
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.035Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.089H-atom parameters constrained
S = 1.01 w = 1/[σ2(Fo2) + (0.0482P)2]
where P = (Fo2 + 2Fc2)/3
8515 reflections(Δ/σ)max = 0.008
372 parametersΔρmax = 2.15 e Å3
72 restraintsΔρmin = 1.52 e Å3
Crystal data top
C28H28Cl2PtS2γ = 71.433 (8)°
Mr = 694.61V = 1421.5 (3) Å3
Triclinic, P1Z = 2
a = 8.3411 (7) ÅMo Kα radiation
b = 12.2228 (11) ŵ = 5.29 mm1
c = 15.8547 (19) ÅT = 250 K
α = 69.022 (10)°0.28 × 0.19 × 0.13 mm
β = 89.222 (8)°
Data collection top
Oxford Diffraction XCALIBUR3
diffractometer
8515 independent reflections
Absorption correction: numerical
(CrysAlis 1.171.29, Oxford Diffraction, 2006)
6931 reflections with I > 2σ(I)
Tmin = 0.302, Tmax = 0.566Rint = 0.043
12940 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.03572 restraints
wR(F2) = 0.089H-atom parameters constrained
S = 1.01Δρmax = 2.15 e Å3
8515 reflectionsΔρmin = 1.52 e Å3
372 parameters
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Pt10.583962 (17)0.908871 (13)0.766907 (10)0.03544 (5)
S10.85905 (11)0.90371 (9)0.77091 (6)0.03348 (18)
Cl20.30749 (13)0.90730 (11)0.76528 (8)0.0530 (3)
Cl10.48136 (14)1.12282 (9)0.72659 (8)0.0504 (2)
C110.8814 (5)0.9392 (4)0.9303 (3)0.0440 (9)
C10.8849 (6)0.9970 (4)0.6553 (3)0.0473 (10)
H1A0.79821.07870.63510.057*
H1B0.99561.00730.65420.057*
C230.6341 (6)0.5965 (4)0.9675 (3)0.0484 (10)
C40.5748 (7)0.6156 (4)0.8735 (3)0.0552 (12)
H4A0.45350.66100.86040.066*
H4B0.59470.53550.86860.066*
C120.7404 (7)0.9852 (5)0.9714 (4)0.0618 (13)
H120.64721.05170.93590.074*
C161.0166 (7)0.8399 (5)0.9844 (4)0.0589 (12)
H161.11190.80750.95850.071*
C240.5492 (7)0.6780 (5)1.0083 (4)0.0621 (13)
H240.45570.74690.97570.074*
C280.7747 (7)0.4960 (5)1.0180 (4)0.0713 (15)
H280.83520.43960.99260.086*
C140.8712 (9)0.8351 (6)1.1164 (4)0.0725 (17)
H140.86750.80001.17880.087*
C130.7371 (8)0.9341 (7)1.0628 (4)0.0754 (17)
H130.64260.96691.08900.090*
C260.7397 (9)0.5607 (7)1.1446 (5)0.082 (2)
H260.77590.54921.20330.098*
C250.6004 (10)0.6594 (6)1.0968 (4)0.0822 (18)
H250.53970.71421.12340.099*
C151.0117 (9)0.7875 (6)1.0777 (4)0.0743 (16)
H151.10360.72021.11390.089*
C270.8256 (8)0.4790 (6)1.1062 (5)0.0837 (19)
H270.91960.41101.13930.100*
S20.68801 (13)0.70258 (9)0.79071 (7)0.0419 (2)
C20.8860 (5)1.0007 (4)0.8301 (3)0.0442 (9)
H2A0.99401.01450.81940.053*
H2B0.79591.08080.80670.053*
C30.6016 (7)0.7030 (4)0.6844 (3)0.0585 (12)
H3A0.47840.72800.68090.070*
H3B0.63150.76210.63270.070*
C17A0.6748 (7)0.5722 (4)0.6817 (3)0.065 (5)0.570 (14)
C18A0.8454 (7)0.5313 (4)0.6685 (3)0.075 (4)0.570 (14)
H18A0.91020.58210.66420.089*0.570 (14)
C19A0.923 (3)0.4144 (15)0.6614 (13)0.103 (3)0.570 (14)
H19A1.03800.38570.65530.124*0.570 (14)
C20A0.819 (3)0.3441 (17)0.6638 (13)0.103 (3)0.570 (14)
H20A0.86310.26940.65510.124*0.570 (14)
C21A0.660 (3)0.3817 (15)0.6783 (12)0.103 (3)0.570 (14)
H21A0.59610.33000.68310.124*0.570 (14)
C22A0.580 (3)0.4964 (10)0.6869 (11)0.098 (5)0.570 (14)
H22A0.46560.52090.69590.118*0.570 (14)
C17B0.641 (3)0.5881 (19)0.6710 (13)0.070 (5)0.430 (14)
C18B0.806 (3)0.5075 (17)0.6752 (14)0.093 (6)0.430 (14)
H18B0.89730.52660.69150.112*0.430 (14)
C19B0.839 (3)0.4041 (19)0.6567 (15)0.100 (5)0.430 (14)
H19B0.94960.36090.65110.120*0.430 (14)
C20B0.713 (4)0.3627 (18)0.6464 (17)0.101 (5)0.430 (14)
H20B0.73780.28770.63820.121*0.430 (14)
C21B0.551 (4)0.4305 (19)0.6478 (17)0.115 (5)0.430 (14)
H21B0.46170.40420.63940.138*0.430 (14)
C22B0.521 (4)0.5418 (19)0.662 (2)0.103 (3)0.43
H22B0.40940.58600.66640.124*0.43
C5A0.870 (8)0.935 (6)0.597 (5)0.076 (5)0.27 (4)
C6A1.033 (7)0.800 (4)0.617 (3)0.076 (5)0.27 (4)
H6A1.11470.77130.66650.091*0.27 (4)
C7A1.047 (5)0.731 (4)0.561 (3)0.076 (5)0.27 (4)
H7A1.14190.66180.56780.091*0.27 (4)
C8A0.910 (11)0.773 (6)0.495 (3)0.084 (10)0.27 (4)
H8A0.90970.72350.46240.100*0.27 (4)
C9A0.789 (7)0.872 (6)0.476 (4)0.068 (9)0.27 (4)
H9A0.70740.89940.42660.081*0.27 (4)
C10A0.781 (5)0.939 (4)0.533 (3)0.051 (7)0.27 (4)
H10A0.68041.00670.51770.061*0.27 (4)
C5B0.8888 (18)0.9251 (16)0.5939 (10)0.044 (2)0.73 (4)
C6B1.014 (2)0.8329 (14)0.5958 (9)0.061 (3)0.73 (4)
H6B1.11150.80460.63610.073*0.73 (4)
C7B1.004 (3)0.7739 (16)0.5356 (13)0.085 (4)0.73 (4)
H7B1.09420.70420.53810.102*0.73 (4)
C8B0.862 (4)0.817 (2)0.4724 (15)0.089 (8)0.73 (4)
H8B0.85770.77790.43200.107*0.73 (4)
C9B0.731 (3)0.917 (2)0.4721 (12)0.074 (5)0.73 (4)
H9B0.63450.94550.43130.089*0.73 (4)
C10B0.734 (2)0.9789 (18)0.5280 (13)0.060 (3)0.73 (4)
H10B0.64511.04970.52520.072*0.73 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pt10.03328 (8)0.03915 (8)0.03766 (8)0.01572 (6)0.00646 (5)0.01560 (6)
S10.0303 (4)0.0389 (4)0.0367 (4)0.0149 (4)0.0064 (3)0.0175 (4)
Cl20.0322 (5)0.0695 (7)0.0606 (7)0.0220 (5)0.0086 (4)0.0238 (6)
Cl10.0454 (5)0.0381 (5)0.0642 (7)0.0096 (4)0.0031 (5)0.0189 (5)
C110.043 (2)0.053 (2)0.055 (2)0.0270 (19)0.0098 (18)0.032 (2)
C10.047 (2)0.057 (2)0.043 (2)0.027 (2)0.0124 (18)0.016 (2)
C230.054 (3)0.042 (2)0.051 (2)0.027 (2)0.007 (2)0.0100 (19)
C40.070 (3)0.054 (3)0.056 (3)0.044 (2)0.014 (2)0.017 (2)
C120.051 (3)0.074 (3)0.075 (4)0.024 (3)0.018 (3)0.042 (3)
C160.057 (3)0.064 (3)0.060 (3)0.017 (2)0.008 (2)0.032 (3)
C240.072 (3)0.049 (3)0.059 (3)0.018 (2)0.006 (3)0.015 (2)
C280.063 (3)0.052 (3)0.085 (4)0.017 (2)0.013 (3)0.011 (3)
C140.101 (5)0.099 (4)0.051 (3)0.065 (4)0.021 (3)0.039 (3)
C130.076 (4)0.111 (5)0.078 (4)0.054 (4)0.035 (3)0.062 (4)
C260.091 (5)0.095 (5)0.061 (4)0.052 (4)0.007 (3)0.013 (4)
C250.117 (6)0.070 (4)0.067 (4)0.037 (4)0.010 (4)0.029 (3)
C150.091 (5)0.064 (3)0.064 (4)0.027 (3)0.007 (3)0.018 (3)
C270.055 (3)0.085 (4)0.072 (4)0.014 (3)0.008 (3)0.007 (3)
S20.0456 (5)0.0366 (5)0.0481 (6)0.0201 (4)0.0080 (4)0.0158 (4)
C20.044 (2)0.050 (2)0.051 (2)0.0238 (18)0.0062 (18)0.026 (2)
C30.081 (4)0.058 (3)0.052 (3)0.035 (3)0.010 (2)0.028 (2)
C17A0.115 (11)0.048 (7)0.048 (7)0.039 (7)0.012 (6)0.026 (6)
C18A0.142 (10)0.040 (5)0.066 (6)0.051 (5)0.043 (6)0.030 (4)
C19A0.163 (10)0.065 (4)0.112 (5)0.062 (6)0.040 (6)0.048 (4)
C20A0.163 (10)0.065 (4)0.112 (5)0.062 (6)0.040 (6)0.048 (4)
C21A0.163 (10)0.065 (4)0.112 (5)0.062 (6)0.040 (6)0.048 (4)
C22A0.154 (14)0.060 (7)0.110 (11)0.070 (9)0.026 (9)0.036 (7)
C17B0.118 (11)0.052 (8)0.047 (8)0.042 (8)0.022 (8)0.014 (7)
C18B0.160 (14)0.047 (7)0.083 (10)0.043 (9)0.007 (10)0.028 (7)
C19B0.158 (13)0.062 (7)0.105 (8)0.047 (8)0.045 (10)0.053 (7)
C20B0.171 (13)0.060 (7)0.102 (9)0.051 (9)0.051 (10)0.054 (6)
C21B0.166 (13)0.071 (8)0.138 (10)0.071 (8)0.031 (10)0.046 (7)
C22B0.163 (10)0.065 (4)0.112 (5)0.062 (6)0.040 (6)0.048 (4)
C5A0.081 (9)0.072 (10)0.055 (9)0.009 (8)0.026 (8)0.018 (7)
C6A0.081 (9)0.072 (10)0.055 (9)0.009 (8)0.026 (8)0.018 (7)
C7A0.081 (9)0.072 (10)0.055 (9)0.009 (8)0.026 (8)0.018 (7)
C8A0.14 (3)0.12 (3)0.037 (17)0.08 (2)0.025 (16)0.049 (17)
C9A0.09 (2)0.10 (2)0.045 (11)0.054 (16)0.010 (16)0.044 (15)
C10A0.041 (15)0.056 (16)0.038 (10)0.013 (10)0.002 (12)0.001 (13)
C5B0.049 (5)0.064 (5)0.034 (3)0.038 (5)0.018 (3)0.021 (3)
C6B0.072 (6)0.070 (7)0.049 (6)0.032 (6)0.015 (5)0.025 (5)
C7B0.112 (10)0.069 (8)0.071 (9)0.022 (7)0.035 (8)0.029 (7)
C8B0.14 (2)0.108 (17)0.050 (10)0.075 (16)0.034 (12)0.037 (10)
C9B0.082 (10)0.112 (14)0.044 (5)0.053 (9)0.016 (6)0.031 (8)
C10B0.053 (8)0.072 (9)0.045 (4)0.026 (6)0.004 (6)0.008 (7)
Geometric parameters (Å, º) top
Pt1—S12.2764 (9)C17A—C22A1.378 (16)
Pt1—S22.2776 (10)C17A—C18A1.3900
Pt1—Cl22.3128 (10)C18A—C19A1.413 (17)
Pt1—Cl12.3178 (10)C18A—H18A0.9300
S1—C21.819 (4)C19A—C20A1.395 (19)
S1—C11.831 (4)C19A—H19A0.9300
C11—C161.374 (7)C20A—C21A1.30 (3)
C11—C121.395 (7)C20A—H20A0.9300
C11—C21.500 (6)C21A—C22A1.40 (2)
C1—C5A1.42 (6)C21A—H21A0.9300
C1—C5B1.523 (14)C22A—H22A0.9300
C1—H1A0.9700C17B—C22B1.33 (3)
C1—H1B0.9700C17B—C18B1.40 (3)
C23—C241.383 (7)C18B—C19B1.34 (2)
C23—C281.389 (7)C18B—H18B0.9300
C23—C41.490 (6)C19B—C20B1.33 (3)
C4—S21.830 (4)C19B—H19B0.9300
C4—H4A0.9700C20B—C21B1.35 (3)
C4—H4B0.9700C20B—H20B0.9300
C12—C131.360 (8)C21B—C22B1.41 (3)
C12—H120.9300C21B—H21B0.9300
C16—C151.392 (8)C22B—H22B0.9298
C16—H160.9300C5A—C10A1.24 (8)
C24—C251.389 (8)C5A—C6A1.69 (9)
C24—H240.9300C6A—C7A1.41 (6)
C28—C271.389 (9)C6A—H6A0.9300
C28—H280.9300C7A—C8A1.39 (8)
C14—C131.366 (9)C7A—H7A0.9300
C14—C151.376 (9)C8A—C9A1.24 (9)
C14—H140.9300C8A—H8A0.9300
C13—H130.9300C9A—C10A1.42 (7)
C26—C271.359 (10)C9A—H9A0.9300
C26—C251.362 (10)C10A—H10A0.9300
C26—H260.9300C5B—C6B1.26 (3)
C25—H250.9300C5B—C10B1.48 (2)
C15—H150.9300C6B—C7B1.405 (17)
C27—H270.9300C6B—H6B0.9300
S2—C31.840 (5)C7B—C8B1.39 (3)
C2—H2A0.9700C7B—H7B0.9300
C2—H2B0.9700C8B—C9B1.36 (3)
C3—C17B1.43 (2)C8B—H8B0.9300
C3—C17A1.5359C9B—C10B1.36 (3)
C3—H3A0.9700C9B—H9B0.9300
C3—H3B0.9700C10B—H10B0.9300
S1—Pt1—S287.11 (4)C17A—C3—H3B109.8
S1—Pt1—Cl2178.17 (4)S2—C3—H3B109.8
S2—Pt1—Cl291.18 (4)H3A—C3—H3B108.2
S1—Pt1—Cl192.04 (4)C22A—C17A—C18A118.5 (8)
S2—Pt1—Cl1173.94 (4)C22A—C17A—C3124.0 (8)
Cl2—Pt1—Cl189.73 (4)C18A—C17A—C3117.3
C2—S1—C199.59 (19)C17A—C18A—C19A121.6 (9)
C2—S1—Pt1109.72 (14)C17A—C18A—H18A119.2
C1—S1—Pt1105.96 (14)C19A—C18A—H18A119.2
C16—C11—C12118.2 (5)C20A—C19A—C18A117.1 (17)
C16—C11—C2121.5 (4)C20A—C19A—H19A121.4
C12—C11—C2120.2 (4)C18A—C19A—H19A121.4
C5A—C1—S1109 (3)C21A—C20A—C19A120.9 (16)
C5B—C1—S1109.2 (6)C21A—C20A—H20A119.6
C5A—C1—H1A110.0C19A—C20A—H20A119.6
C5B—C1—H1A114.6C20A—C21A—C22A123.2 (15)
S1—C1—H1A110.0C20A—C21A—H21A118.4
C5A—C1—H1B110.0C22A—C21A—H21A118.4
C5B—C1—H1B104.5C17A—C22A—C21A118.6 (17)
S1—C1—H1B110.0C17A—C22A—H22A120.7
H1A—C1—H1B108.4C21A—C22A—H22A120.7
C24—C23—C28117.4 (5)C22B—C17B—C18B113 (2)
C24—C23—C4120.9 (5)C22B—C17B—C3122 (2)
C28—C23—C4121.7 (5)C18B—C17B—C3124.8 (18)
C23—C4—S2110.4 (3)C19B—C18B—C17B123 (2)
C23—C4—H4A109.6C19B—C18B—H18B118.4
S2—C4—H4A109.6C17B—C18B—H18B118.4
C23—C4—H4B109.6C20B—C19B—C18B121 (2)
S2—C4—H4B109.6C20B—C19B—H19B119.7
H4A—C4—H4B108.1C18B—C19B—H19B119.7
C13—C12—C11121.0 (6)C19B—C20B—C21B119.5 (17)
C13—C12—H12119.5C19B—C20B—H20B120.3
C11—C12—H12119.5C21B—C20B—H20B120.3
C11—C16—C15120.4 (5)C20B—C21B—C22B118 (2)
C11—C16—H16119.8C20B—C21B—H21B120.9
C15—C16—H16119.8C22B—C21B—H21B120.9
C23—C24—C25121.5 (5)C17B—C22B—C21B124 (3)
C23—C24—H24119.3C17B—C22B—H22B117.8
C25—C24—H24119.3C21B—C22B—H22B117.8
C23—C28—C27120.6 (6)C10A—C5A—C1145 (7)
C23—C28—H28119.7C10A—C5A—C6A102 (5)
C27—C28—H28119.7C1—C5A—C6A114 (5)
C13—C14—C15119.5 (5)C7A—C6A—C5A122 (4)
C13—C14—H14120.2C7A—C6A—H6A119.2
C15—C14—H14120.2C5A—C6A—H6A119.2
C12—C13—C14120.7 (6)C8A—C7A—C6A116 (4)
C12—C13—H13119.6C8A—C7A—H7A122.2
C14—C13—H13119.6C6A—C7A—H7A122.2
C27—C26—C25119.8 (6)C9A—C8A—C7A126 (5)
C27—C26—H26120.1C9A—C8A—H8A117.2
C25—C26—H26120.1C7A—C8A—H8A117.2
C26—C25—C24119.9 (6)C8A—C9A—C10A116 (4)
C26—C25—H25120.0C8A—C9A—H9A121.8
C24—C25—H25120.0C10A—C9A—H9A121.8
C14—C15—C16120.0 (6)C5A—C10A—C9A138 (5)
C14—C15—H15120.0C5A—C10A—H10A110.8
C16—C15—H15120.0C9A—C10A—H10A110.8
C26—C27—C28120.8 (6)C6B—C5B—C10B123.4 (13)
C26—C27—H27119.6C6B—C5B—C1123.5 (12)
C28—C27—H27119.6C10B—C5B—C1113.0 (15)
C4—S2—C3101.0 (2)C5B—C6B—C7B118.5 (12)
C4—S2—Pt1111.14 (17)C5B—C6B—H6B120.7
C3—S2—Pt1101.06 (16)C7B—C6B—H6B120.7
C11—C2—S1110.4 (3)C8B—C7B—C6B122.0 (14)
C11—C2—H2A109.6C8B—C7B—H7B119.0
S1—C2—H2A109.6C6B—C7B—H7B119.0
C11—C2—H2B109.6C9B—C8B—C7B117 (2)
S1—C2—H2B109.6C9B—C8B—H8B121.4
H2A—C2—H2B108.1C7B—C8B—H8B121.4
C17B—C3—S2119.1 (11)C10B—C9B—C8B123.5 (18)
C17A—C3—S2109.48 (16)C10B—C9B—H9B118.2
C17B—C3—H3A100.7C8B—C9B—H9B118.2
C17A—C3—H3A109.8C9B—C10B—C5B115.1 (13)
S2—C3—H3A109.8C9B—C10B—H10B122.5
C17B—C3—H3B108.6C5B—C10B—H10B122.5
(abtri200) cis-dichlorobis(dibenzyl sulfido-κS)platinum(II) top
Crystal data top
C28H28Cl2PtS2Z = 2
Mr = 694.61F(000) = 680
Triclinic, P1Dx = 1.648 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 8.2930 (5) ÅCell parameters from 13148 reflections
b = 12.1730 (8) Åθ = 2.6–32.7°
c = 15.7892 (14) ŵ = 5.37 mm1
α = 68.837 (7)°T = 200 K
β = 89.261 (6)°Prism, yellow
γ = 71.456 (6)°0.28 × 0.19 × 0.13 mm
V = 1399.9 (2) Å3
Data collection top
Oxford Diffraction XCALIBUR3
diffractometer
8659 independent reflections
Radiation source: Sealed tube7523 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.045
ω–scansθmax = 32.7°, θmin = 2.6°
Absorption correction: numerical
(CrysAlis 1.171.29, Oxford Diffraction, 2006)
h = 128
Tmin = 0.301, Tmax = 0.562k = 1815
13148 measured reflectionsl = 2322
Refinement top
Refinement on F2Primary atom site location: heavy-atom method
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.034Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.088H-atom parameters constrained
S = 1.02 w = 1/[σ2(Fo2) + (0.0552P)2]
where P = (Fo2 + 2Fc2)/3
8659 reflections(Δ/σ)max = 0.010
318 parametersΔρmax = 2.83 e Å3
36 restraintsΔρmin = 1.88 e Å3
Crystal data top
C28H28Cl2PtS2γ = 71.456 (6)°
Mr = 694.61V = 1399.9 (2) Å3
Triclinic, P1Z = 2
a = 8.2930 (5) ÅMo Kα radiation
b = 12.1730 (8) ŵ = 5.37 mm1
c = 15.7892 (14) ÅT = 200 K
α = 68.837 (7)°0.28 × 0.19 × 0.13 mm
β = 89.261 (6)°
Data collection top
Oxford Diffraction XCALIBUR3
diffractometer
8659 independent reflections
Absorption correction: numerical
(CrysAlis 1.171.29, Oxford Diffraction, 2006)
7523 reflections with I > 2σ(I)
Tmin = 0.301, Tmax = 0.562Rint = 0.045
13148 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.03436 restraints
wR(F2) = 0.088H-atom parameters constrained
S = 1.02Δρmax = 2.83 e Å3
8659 reflectionsΔρmin = 1.88 e Å3
318 parameters
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Pt10.582473 (15)0.909556 (11)0.766990 (8)0.02793 (5)
S10.85814 (10)0.90527 (8)0.77069 (5)0.02719 (15)
Cl20.30529 (11)0.90690 (10)0.76571 (7)0.0434 (2)
Cl10.47839 (12)1.12413 (8)0.72628 (7)0.04017 (19)
C110.8804 (5)0.9406 (3)0.9305 (3)0.0349 (7)
C10.8834 (5)0.9985 (4)0.6549 (2)0.0372 (8)
H1A0.78591.07510.63050.045*
H1B0.98621.02020.65490.045*
C230.6337 (5)0.5959 (3)0.9684 (3)0.0384 (8)
C40.5739 (6)0.6150 (4)0.8734 (3)0.0465 (10)
H4A0.45180.66050.86000.056*
H4B0.59450.53460.86860.056*
C30.6018 (6)0.7036 (4)0.6845 (3)0.0476 (10)
H3A0.47870.72260.68230.057*
H3B0.62590.76620.63220.057*
C120.7391 (6)0.9874 (5)0.9712 (3)0.0495 (10)
H120.64631.05540.93550.059*
C161.0171 (6)0.8401 (4)0.9845 (3)0.0463 (9)
H161.11250.80770.95830.056*
C240.5476 (6)0.6785 (4)1.0085 (3)0.0499 (10)
H240.45220.74680.97600.060*
C280.7750 (6)0.4949 (4)1.0185 (4)0.0571 (12)
H280.83500.43840.99270.069*
C140.8711 (7)0.8348 (5)1.1167 (3)0.0577 (13)
H140.86810.79891.17940.069*
C130.7352 (7)0.9335 (5)1.0644 (4)0.0597 (13)
H130.63990.96491.09110.072*
C260.7417 (8)0.5588 (6)1.1457 (4)0.0664 (16)
H260.77700.54591.20520.080*
C250.6019 (8)0.6605 (5)1.0967 (4)0.0654 (14)
H250.54380.71721.12270.078*
C151.0123 (7)0.7871 (5)1.0785 (3)0.0582 (12)
H151.10480.71961.11510.070*
C270.8279 (7)0.4774 (5)1.1073 (4)0.0665 (15)
H270.92310.40921.14040.080*
S20.68796 (12)0.70283 (8)0.79089 (6)0.03386 (17)
C20.8836 (3)1.00296 (19)0.83009 (11)0.0350 (7)
H2A0.99141.01800.81900.042*
H2B0.79181.08300.80670.042*
C17A0.6919 (3)0.56844 (19)0.68332 (11)0.0438 (16)0.449 (10)
C18A0.8641 (3)0.52385 (19)0.67222 (11)0.042 (2)0.449 (10)
H18A0.93250.57240.66890.050*0.449 (10)
C19A0.9356 (3)0.40675 (19)0.66596 (11)0.067 (4)0.449 (10)
H19A1.05270.37500.66370.081*0.449 (10)
C20A0.8307 (3)0.33646 (19)0.66303 (11)0.074 (5)0.449 (10)
H20A0.87540.26260.65280.089*0.449 (10)
C21A0.6605 (3)0.37951 (19)0.67570 (11)0.077 (4)0.449 (10)
H21A0.59190.33150.67750.093*0.449 (10)
C22A0.5896 (3)0.49413 (19)0.68592 (11)0.065 (4)0.449 (10)
H22A0.47460.52160.69450.078*0.449 (10)
C19B0.8594 (3)0.41037 (19)0.65602 (11)0.099 (6)0.551 (10)
H19B0.97280.37220.64940.119*0.551 (10)
C20B0.7316 (3)0.35750 (19)0.65366 (11)0.108 (7)0.551 (10)
H20B0.75930.27950.64940.130*0.551 (10)
C21B0.5805 (3)0.41792 (19)0.65739 (11)0.119 (6)0.551 (10)
H21B0.49670.38480.65110.143*0.551 (10)
C22B0.5268 (3)0.53164 (19)0.67035 (11)0.097 (5)0.551 (10)
H22B0.41250.56880.67580.117*0.551 (10)
C17B0.6404 (3)0.58556 (19)0.67473 (11)0.0438 (16)0.55
C18B0.8056 (3)0.52240 (19)0.66878 (11)0.072 (4)0.551 (10)
H18B0.88820.55720.67370.087*0.551 (10)
C5A0.8960 (3)0.91916 (19)0.59564 (11)0.0381 (11)0.399 (11)
C6A1.0384 (3)0.81174 (19)0.61271 (11)0.068 (5)0.399 (11)
H6A1.12520.78880.65880.082*0.399 (11)
C7A1.0502 (3)0.73911 (19)0.56070 (11)0.097 (6)0.399 (11)
H7A1.14490.66750.57190.116*0.399 (11)
C8A0.9196 (3)0.77392 (19)0.49162 (11)0.101 (8)0.399 (11)
H8A0.92750.72540.45680.122*0.399 (11)
C9A0.7772 (3)0.88134 (19)0.47454 (11)0.077 (4)0.399 (11)
H9A0.69040.90430.42850.093*0.399 (11)
C10A0.7655 (3)0.95397 (19)0.52655 (11)0.050 (4)0.399 (11)
H10A0.67071.02560.51530.060*0.399 (11)
C5B0.8731 (3)0.93735 (19)0.59235 (11)0.0381 (11)0.60
C6B1.0132 (3)0.83423 (19)0.59638 (11)0.046 (2)0.601 (11)
H6B1.10880.80620.63850.055*0.601 (11)
C7B1.0096 (3)0.77347 (19)0.53725 (11)0.063 (3)0.601 (11)
H7B1.10280.70470.53980.075*0.601 (11)
C8B0.8659 (3)0.81584 (19)0.47410 (11)0.063 (3)0.601 (11)
H8B0.86360.77520.43460.076*0.601 (11)
C9B0.7258 (3)0.91896 (19)0.47007 (11)0.058 (2)0.601 (11)
H9B0.63030.94700.42790.069*0.601 (11)
C10B0.7294 (3)0.97971 (19)0.52920 (11)0.050 (2)0.601 (11)
H10B0.63621.04850.52670.060*0.601 (11)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pt10.02681 (7)0.03285 (7)0.02941 (7)0.01390 (5)0.00619 (4)0.01439 (5)
S10.0250 (3)0.0328 (4)0.0294 (4)0.0134 (3)0.0056 (3)0.0150 (3)
Cl20.0267 (4)0.0579 (5)0.0502 (5)0.0201 (4)0.0072 (4)0.0207 (4)
Cl10.0361 (4)0.0327 (4)0.0506 (5)0.0090 (3)0.0040 (4)0.0167 (4)
C110.0365 (17)0.0412 (18)0.0420 (18)0.0199 (15)0.0075 (14)0.0265 (16)
C10.0372 (18)0.047 (2)0.0332 (17)0.0252 (16)0.0097 (14)0.0125 (15)
C230.043 (2)0.0347 (17)0.0410 (19)0.0236 (15)0.0082 (15)0.0092 (15)
C40.059 (3)0.047 (2)0.046 (2)0.037 (2)0.0109 (19)0.0138 (18)
C30.064 (3)0.050 (2)0.042 (2)0.028 (2)0.0087 (19)0.0249 (18)
C120.043 (2)0.064 (3)0.057 (3)0.021 (2)0.0161 (19)0.038 (2)
C160.047 (2)0.050 (2)0.046 (2)0.0159 (19)0.0047 (18)0.0229 (19)
C240.054 (3)0.044 (2)0.050 (2)0.0172 (19)0.003 (2)0.0145 (19)
C280.048 (2)0.047 (2)0.067 (3)0.016 (2)0.015 (2)0.013 (2)
C140.081 (4)0.078 (3)0.042 (2)0.050 (3)0.021 (2)0.035 (2)
C130.061 (3)0.088 (4)0.063 (3)0.044 (3)0.031 (2)0.049 (3)
C260.072 (4)0.083 (4)0.047 (3)0.044 (3)0.006 (3)0.011 (3)
C250.092 (4)0.061 (3)0.052 (3)0.033 (3)0.011 (3)0.026 (2)
C150.070 (3)0.056 (3)0.049 (3)0.025 (2)0.003 (2)0.016 (2)
C270.049 (3)0.067 (3)0.059 (3)0.016 (2)0.008 (2)0.003 (3)
S20.0384 (4)0.0311 (4)0.0378 (4)0.0173 (3)0.0080 (3)0.0145 (3)
C20.0362 (17)0.0407 (18)0.0416 (18)0.0218 (15)0.0081 (14)0.0230 (15)
C17A0.062 (5)0.040 (3)0.036 (2)0.022 (3)0.010 (3)0.018 (2)
C18A0.056 (6)0.037 (5)0.044 (5)0.023 (4)0.011 (4)0.022 (4)
C19A0.093 (11)0.052 (6)0.059 (7)0.022 (6)0.018 (7)0.028 (5)
C20A0.128 (15)0.048 (6)0.082 (8)0.053 (8)0.059 (9)0.046 (6)
C21A0.118 (11)0.067 (7)0.078 (7)0.061 (8)0.019 (7)0.036 (6)
C22A0.090 (10)0.056 (7)0.075 (8)0.044 (7)0.033 (7)0.037 (6)
C19B0.122 (13)0.076 (8)0.074 (8)0.012 (8)0.007 (8)0.037 (7)
C20B0.169 (18)0.050 (6)0.107 (10)0.030 (8)0.067 (10)0.037 (6)
C21B0.181 (15)0.077 (8)0.139 (12)0.083 (10)0.020 (11)0.050 (8)
C22B0.117 (12)0.075 (8)0.148 (14)0.060 (9)0.036 (10)0.073 (9)
C17B0.062 (5)0.040 (3)0.036 (2)0.022 (3)0.010 (3)0.018 (2)
C18B0.074 (9)0.074 (8)0.085 (9)0.026 (6)0.004 (6)0.048 (7)
C5A0.040 (2)0.052 (3)0.0291 (18)0.024 (2)0.0114 (16)0.0162 (17)
C6A0.081 (11)0.060 (8)0.074 (10)0.014 (8)0.027 (9)0.046 (8)
C7A0.107 (12)0.094 (12)0.078 (10)0.027 (10)0.025 (10)0.026 (10)
C8A0.19 (2)0.111 (15)0.056 (10)0.096 (17)0.065 (13)0.048 (10)
C9A0.118 (11)0.067 (7)0.078 (7)0.061 (8)0.019 (7)0.036 (6)
C10A0.046 (6)0.066 (7)0.029 (6)0.029 (6)0.009 (5)0.001 (5)
C5B0.040 (2)0.052 (3)0.0291 (18)0.024 (2)0.0114 (16)0.0162 (17)
C6B0.048 (5)0.063 (5)0.035 (3)0.026 (4)0.012 (3)0.021 (4)
C7B0.092 (7)0.067 (5)0.050 (5)0.034 (5)0.034 (5)0.040 (5)
C8B0.109 (9)0.076 (7)0.038 (4)0.060 (7)0.023 (5)0.034 (4)
C9B0.074 (5)0.100 (7)0.022 (3)0.056 (5)0.013 (3)0.026 (4)
C10B0.049 (4)0.076 (6)0.036 (5)0.031 (4)0.006 (3)0.023 (4)
Geometric parameters (Å, º) top
Pt1—S12.2711 (8)C17A—C18A1.3900
Pt1—S22.2722 (9)C17A—C22A1.4148
Pt1—Cl22.3096 (9)C18A—C19A1.3985
Pt1—Cl12.3127 (9)C18A—H18A0.9300
S1—C21.8188 (19)C19A—C20A1.4119
S1—C11.821 (4)C19A—H19A0.9300
C11—C161.378 (6)C20A—C21A1.3797
C11—C121.390 (6)C20A—H20A0.9300
C11—C21.494 (4)C21A—C22A1.3989
C1—C5B1.452 (4)C21A—H21A0.9300
C1—C5A1.550 (4)C22A—H22A0.9300
C1—H1A0.9700C19B—C18B1.3815
C1—H1B0.9700C19B—C20B1.4110
C23—C241.383 (6)C19B—H19B0.9300
C23—C281.384 (6)C20B—C21B1.2482
C23—C41.499 (6)C20B—H20B0.9300
C4—S21.827 (4)C21B—C22B1.4023
C4—H4A0.9700C21B—H21B0.9300
C4—H4B0.9700C22B—C17B1.3233
C3—C17B1.435 (5)C22B—H22B0.9300
C3—C17A1.584 (5)C17B—C18B1.3622
C3—S21.829 (4)C18B—H18B0.9300
C3—H3A0.9700C5A—C10A1.3953
C3—H3B0.9700C5A—C6A1.3958
C12—C131.382 (7)C6A—C7A1.3902
C12—H120.9300C6A—H6A0.9300
C16—C151.394 (7)C7A—C8A1.3953
C16—H160.9300C7A—H7A0.9300
C24—C251.386 (7)C8A—C9A1.3958
C24—H240.9300C8A—H8A0.9300
C28—C271.395 (8)C9A—C10A1.3902
C28—H280.9300C9A—H9A0.9300
C14—C131.357 (8)C10A—H10A0.9300
C14—C151.369 (8)C5B—C6B1.3951
C14—H140.9300C5B—C10B1.3960
C13—H130.9300C6B—C7B1.3902
C26—C271.354 (9)C6B—H6B0.9300
C26—C251.377 (8)C7B—C8B1.3960
C26—H260.9300C7B—H7B0.9300
C25—H250.9300C8B—C9B1.3951
C15—H150.9300C8B—H8B0.9300
C27—H270.9300C9B—C10B1.3902
C2—H2A0.9700C9B—H9B0.9300
C2—H2B0.9700C10B—H10B0.9300
S1—Pt1—S287.11 (3)C11—C2—H2B109.6
S1—Pt1—Cl2178.13 (3)S1—C2—H2B109.6
S2—Pt1—Cl291.13 (4)H2A—C2—H2B108.1
S1—Pt1—Cl192.03 (3)C18A—C17A—C22A118.6
S2—Pt1—Cl1173.86 (3)C18A—C17A—C3122.84 (18)
Cl2—Pt1—Cl189.79 (4)C22A—C17A—C3118.37 (18)
C2—S1—C199.91 (14)C17A—C18A—C19A120.8
C2—S1—Pt1109.39 (8)C17A—C18A—H18A119.6
C1—S1—Pt1105.96 (12)C19A—C18A—H18A119.6
C16—C11—C12119.0 (4)C18A—C19A—C20A120.3
C16—C11—C2121.5 (3)C18A—C19A—H19A119.8
C12—C11—C2119.5 (4)C20A—C19A—H19A119.8
C5B—C1—S1111.0 (2)C21A—C20A—C19A118.7
C5A—C1—S1107.7 (2)C21A—C20A—H20A120.6
C5B—C1—H1A102.2C19A—C20A—H20A120.6
C5A—C1—H1A110.2C20A—C21A—C22A121.1
S1—C1—H1A110.2C20A—C21A—H21A119.5
C5B—C1—H1B114.5C22A—C21A—H21A119.5
C5A—C1—H1B110.2C21A—C22A—C17A120.3
S1—C1—H1B110.2C21A—C22A—H22A119.9
H1A—C1—H1B108.5C17A—C22A—H22A119.9
C24—C23—C28118.4 (4)C18B—C19B—C20B115.8
C24—C23—C4120.6 (4)C18B—C19B—H19B122.1
C28—C23—C4121.0 (4)C20B—C19B—H19B122.1
C23—C4—S2110.0 (3)C21B—C20B—C19B118.4
C23—C4—H4A109.7C21B—C20B—H20B120.8
S2—C4—H4A109.7C19B—C20B—H20B120.8
C23—C4—H4B109.7C20B—C21B—C22B125.3
S2—C4—H4B109.7C20B—C21B—H21B117.3
H4A—C4—H4B108.2C22B—C21B—H21B117.3
C17B—C3—S2117.4 (3)C17B—C22B—C21B119.4
C17A—C3—S2106.8 (3)C17B—C22B—H22B120.3
C17B—C3—H3A96.5C21B—C22B—H22B120.3
C17A—C3—H3A110.4C22B—C17B—C18B116.1
S2—C3—H3A110.4C22B—C17B—C3125.0 (2)
C17B—C3—H3B112.6C18B—C17B—C3118.8 (2)
C17A—C3—H3B110.4C17B—C18B—C19B124.8
S2—C3—H3B110.4C17B—C18B—H18B117.6
H3A—C3—H3B108.6C19B—C18B—H18B117.6
C13—C12—C11120.6 (5)C10A—C5A—C6A120.3
C13—C12—H12119.7C10A—C5A—C1120.35 (17)
C11—C12—H12119.7C6A—C5A—C1119.39 (17)
C11—C16—C15120.0 (4)C7A—C6A—C5A119.9
C11—C16—H16120.0C7A—C6A—H6A120.1
C15—C16—H16120.0C5A—C6A—H6A120.1
C23—C24—C25120.8 (5)C6A—C7A—C8A119.9
C23—C24—H24119.6C6A—C7A—H7A120.1
C25—C24—H24119.6C8A—C7A—H7A120.1
C23—C28—C27120.4 (5)C7A—C8A—C9A120.3
C23—C28—H28119.8C7A—C8A—H8A119.9
C27—C28—H28119.8C9A—C8A—H8A119.9
C13—C14—C15121.0 (5)C10A—C9A—C8A119.9
C13—C14—H14119.5C10A—C9A—H9A120.1
C15—C14—H14119.5C8A—C9A—H9A120.1
C14—C13—C12119.8 (5)C9A—C10A—C5A119.9
C14—C13—H13120.1C9A—C10A—H10A120.1
C12—C13—H13120.1C5A—C10A—H10A120.1
C27—C26—C25120.1 (5)C6B—C5B—C10B120.3
C27—C26—H26120.0C6B—C5B—C1117.87 (19)
C25—C26—H26120.0C10B—C5B—C1121.87 (19)
C26—C25—C24119.9 (6)C7B—C6B—C5B119.8
C26—C25—H25120.0C7B—C6B—H6B120.1
C24—C25—H25120.0C5B—C6B—H6B120.1
C14—C15—C16119.7 (5)C6B—C7B—C8B119.9
C14—C15—H15120.1C6B—C7B—H7B120.0
C16—C15—H15120.1C8B—C7B—H7B120.0
C26—C27—C28120.5 (5)C9B—C8B—C7B120.3
C26—C27—H27119.8C9B—C8B—H8B119.9
C28—C27—H27119.8C7B—C8B—H8B119.9
C4—S2—C3100.7 (2)C10B—C9B—C8B119.8
C4—S2—Pt1111.10 (16)C10B—C9B—H9B120.1
C3—S2—Pt1101.03 (15)C8B—C9B—H9B120.1
C11—C2—S1110.34 (16)C9B—C10B—C5B119.9
C11—C2—H2A109.6C9B—C10B—H10B120.0
S1—C2—H2A109.6C5B—C10B—H10B120.0
(abtri150) cis-dichlorobis(dibenzyl sulfido-κS)platinum(II) top
Crystal data top
C28H28Cl2PtS2Z = 2
Mr = 694.61F(000) = 680
Triclinic, P1Dx = 1.662 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 8.2603 (4) ÅCell parameters from 13805 reflections
b = 12.1587 (7) Åθ = 2.6–32.7°
c = 15.7688 (10) ŵ = 5.41 mm1
α = 68.644 (5)°T = 150 K
β = 89.262 (5)°Prism, yellow
γ = 71.368 (5)°0.28 × 0.19 × 0.13 mm
V = 1388.04 (14) Å3
Data collection top
Oxford Diffraction XCALIBUR3
diffractometer
8761 independent reflections
Radiation source: Sealed tube7902 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.017
ω–scansθmax = 32.7°, θmin = 2.6°
Absorption correction: numerical
(CrysAlis 1.171.29, Oxford Diffraction, 2006)
h = 128
Tmin = 0.299, Tmax = 0.560k = 1815
13680 measured reflectionsl = 2322
Refinement top
Refinement on F2Primary atom site location: heavy-atom method
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.020Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.052H-atom parameters constrained
S = 0.98 w = 1/[σ2(Fo2) + (0.0342P)2]
where P = (Fo2 + 2Fc2)/3
8761 reflections(Δ/σ)max = 0.014
336 parametersΔρmax = 2.13 e Å3
30 restraintsΔρmin = 0.85 e Å3
Crystal data top
C28H28Cl2PtS2γ = 71.368 (5)°
Mr = 694.61V = 1388.04 (14) Å3
Triclinic, P1Z = 2
a = 8.2603 (4) ÅMo Kα radiation
b = 12.1587 (7) ŵ = 5.41 mm1
c = 15.7688 (10) ÅT = 150 K
α = 68.644 (5)°0.28 × 0.19 × 0.13 mm
β = 89.262 (5)°
Data collection top
Oxford Diffraction XCALIBUR3
diffractometer
8761 independent reflections
Absorption correction: numerical
(CrysAlis 1.171.29, Oxford Diffraction, 2006)
7902 reflections with I > 2σ(I)
Tmin = 0.299, Tmax = 0.560Rint = 0.017
13680 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.02030 restraints
wR(F2) = 0.052H-atom parameters constrained
S = 0.98Δρmax = 2.13 e Å3
8761 reflectionsΔρmin = 0.85 e Å3
336 parameters
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Pt10.580595 (9)0.910438 (7)0.767088 (5)0.02075 (3)
S10.85689 (6)0.90674 (5)0.77068 (3)0.02070 (9)
Cl20.30289 (7)0.90674 (6)0.76613 (4)0.03340 (11)
Cl10.47504 (7)1.12590 (5)0.72552 (4)0.03033 (10)
C110.8794 (3)0.9420 (2)0.93069 (15)0.0258 (4)
C10.8810 (3)1.0008 (2)0.65434 (14)0.0279 (4)
H1A0.78201.07700.62950.033*
H1B0.98331.02370.65410.033*
C230.6342 (3)0.5954 (2)0.96915 (16)0.0299 (4)
C40.5744 (3)0.6144 (2)0.87382 (16)0.0346 (5)
H4A0.45150.65940.86040.042*
H4B0.59640.53360.86920.042*
C120.7383 (3)0.9879 (3)0.97200 (19)0.0364 (5)
H120.64411.05570.93640.044*
C161.0171 (3)0.8399 (2)0.98480 (17)0.0345 (5)
H161.11230.80740.95810.041*
C240.5481 (3)0.6789 (2)1.00908 (18)0.0373 (5)
H240.45300.74820.97630.045*
C280.7761 (3)0.4935 (2)1.0198 (2)0.0426 (6)
H280.83570.43670.99410.051*
C140.8716 (4)0.8341 (3)1.11783 (18)0.0438 (6)
H140.86890.79801.18070.053*
C130.7365 (4)0.9340 (3)1.0650 (2)0.0452 (7)
H130.64170.96631.09200.054*
C260.7434 (4)0.5581 (3)1.1467 (2)0.0499 (7)
H260.77910.54571.20610.060*
C250.6028 (4)0.6597 (3)1.0971 (2)0.0479 (7)
H250.54390.71611.12330.057*
C151.0138 (4)0.7858 (3)1.07853 (19)0.0434 (6)
H151.10660.71731.11480.052*
C270.8303 (4)0.4754 (3)1.1084 (2)0.0516 (7)
H270.92590.40681.14160.062*
S20.68717 (7)0.70336 (5)0.79120 (4)0.02609 (10)
C20.8824 (3)1.0049 (2)0.82986 (15)0.0265 (4)
H2A0.99061.02000.81870.032*
H2B0.79011.08530.80630.032*
C30.5996 (4)0.7043 (2)0.68465 (17)0.0363 (5)
H3A0.47550.72640.68230.044*
H3B0.62530.76660.63250.044*
C17A0.6794 (3)0.57266 (16)0.67988 (10)0.0391 (9)0.606 (7)
C18A0.8518 (3)0.53005 (16)0.66722 (12)0.0471 (15)0.606 (7)
H18A0.92050.57840.66480.057*0.606 (7)
C19A0.9215 (4)0.41517 (18)0.65818 (19)0.0630 (19)0.606 (7)
H19A1.03690.38670.64970.076*0.606 (7)
C20A0.8189 (5)0.34290 (17)0.66179 (18)0.061 (2)0.606 (7)
H20A0.86560.26600.65570.074*0.606 (7)
C21A0.6466 (5)0.3855 (2)0.67445 (15)0.064 (2)0.606 (7)
H21A0.57790.33720.67690.077*0.606 (7)
C22A0.5768 (4)0.5004 (2)0.68349 (15)0.0524 (16)0.606 (7)
H22A0.46150.52890.69200.063*0.606 (7)
C17B0.6429 (3)0.58620 (17)0.67502 (12)0.0391 (9)0.39
C18B0.8140 (3)0.52064 (15)0.67285 (11)0.054 (3)0.394 (7)
H18B0.89920.55300.67870.065*0.394 (7)
C19B0.8576 (4)0.40668 (16)0.66195 (17)0.071 (4)0.394 (7)
H19B0.97200.36280.66050.085*0.394 (7)
C20B0.7301 (5)0.35828 (19)0.65322 (16)0.068 (4)0.394 (7)
H20B0.75930.28200.64590.081*0.394 (7)
C21B0.5591 (5)0.4238 (2)0.65539 (17)0.094 (5)0.394 (7)
H21B0.47380.39150.64960.113*0.394 (7)
C22B0.5155 (4)0.5378 (2)0.66630 (18)0.075 (4)0.394 (7)
H22B0.40100.58170.66780.090*0.394 (7)
C5A0.8962 (3)0.9191 (2)0.59578 (12)0.026 (2)0.373 (11)
C6A1.0386 (3)0.8116 (3)0.61286 (18)0.043 (2)0.373 (11)
H6A1.12600.78840.65910.051*0.373 (11)
C7A1.0504 (3)0.7390 (3)0.5608 (2)0.065 (3)0.373 (11)
H7A1.14570.66710.57230.078*0.373 (11)
C8A0.9198 (4)0.7738 (3)0.49176 (14)0.059 (3)0.373 (11)
H8A0.92770.72520.45700.071*0.373 (11)
C9A0.7775 (4)0.8812 (2)0.47469 (9)0.041 (2)0.373 (11)
H9A0.69010.90450.42850.049*0.373 (11)
C10A0.7657 (4)0.9539 (2)0.52670 (11)0.034 (2)0.373 (11)
H10A0.67041.02570.51530.040*0.373 (11)
C5B0.8733 (4)0.9372 (2)0.59250 (12)0.0313 (14)0.627 (11)
C6B1.0134 (3)0.8341 (3)0.59653 (17)0.0371 (13)0.627 (11)
H6B1.10960.80580.63880.044*0.627 (11)
C7B1.0098 (3)0.7734 (3)0.53740 (18)0.0450 (15)0.627 (11)
H7B1.10360.70440.54010.054*0.627 (11)
C8B0.8661 (4)0.8157 (3)0.47425 (11)0.0475 (16)0.627 (11)
H8B0.86370.77510.43470.057*0.627 (11)
C9B0.7260 (5)0.9189 (2)0.47021 (10)0.0465 (15)0.627 (11)
H9B0.62990.94720.42800.056*0.627 (11)
C10B0.7296 (4)0.97961 (19)0.52935 (13)0.0379 (12)0.627 (11)
H10B0.63591.04860.52670.045*0.627 (11)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pt10.01984 (4)0.02378 (4)0.02193 (4)0.01029 (3)0.00425 (3)0.00991 (3)
S10.0198 (2)0.0238 (2)0.0225 (2)0.01020 (17)0.00421 (17)0.01087 (18)
Cl20.0208 (2)0.0438 (3)0.0388 (3)0.0153 (2)0.0054 (2)0.0155 (2)
Cl10.0282 (2)0.0241 (2)0.0374 (3)0.00682 (19)0.0031 (2)0.0121 (2)
C110.0283 (10)0.0311 (10)0.0294 (10)0.0168 (8)0.0059 (8)0.0183 (9)
C10.0283 (10)0.0340 (11)0.0246 (10)0.0178 (9)0.0075 (8)0.0085 (8)
C230.0334 (11)0.0270 (10)0.0317 (11)0.0186 (9)0.0058 (9)0.0066 (9)
C40.0447 (13)0.0332 (11)0.0342 (12)0.0272 (11)0.0088 (10)0.0100 (10)
C120.0322 (12)0.0434 (14)0.0428 (14)0.0145 (10)0.0088 (10)0.0255 (12)
C160.0341 (12)0.0361 (12)0.0368 (12)0.0120 (10)0.0043 (10)0.0175 (10)
C240.0404 (13)0.0309 (11)0.0355 (12)0.0113 (10)0.0021 (10)0.0076 (10)
C280.0369 (13)0.0348 (13)0.0488 (15)0.0109 (10)0.0104 (11)0.0089 (11)
C140.0636 (18)0.0562 (17)0.0316 (12)0.0395 (15)0.0130 (12)0.0224 (12)
C130.0479 (15)0.0658 (18)0.0461 (15)0.0328 (14)0.0228 (13)0.0373 (15)
C260.0531 (17)0.0608 (19)0.0368 (14)0.0325 (15)0.0054 (13)0.0082 (13)
C250.0658 (19)0.0451 (15)0.0393 (14)0.0241 (14)0.0065 (13)0.0186 (12)
C150.0535 (16)0.0410 (14)0.0340 (13)0.0175 (12)0.0031 (12)0.0106 (11)
C270.0371 (14)0.0504 (17)0.0469 (16)0.0127 (12)0.0059 (12)0.0027 (13)
S20.0293 (2)0.0235 (2)0.0298 (3)0.0137 (2)0.0064 (2)0.0109 (2)
C20.0291 (10)0.0281 (10)0.0309 (10)0.0153 (8)0.0045 (8)0.0159 (9)
C30.0505 (15)0.0370 (12)0.0311 (11)0.0225 (11)0.0057 (10)0.0171 (10)
C17A0.063 (2)0.0338 (15)0.0311 (13)0.0260 (16)0.0150 (14)0.0166 (11)
C18A0.069 (4)0.030 (3)0.048 (4)0.021 (3)0.021 (3)0.017 (3)
C19A0.098 (5)0.046 (3)0.056 (4)0.034 (3)0.039 (3)0.026 (3)
C20A0.101 (6)0.043 (3)0.061 (4)0.040 (4)0.034 (4)0.033 (3)
C21A0.097 (7)0.046 (4)0.072 (4)0.050 (5)0.018 (4)0.026 (3)
C22A0.075 (4)0.047 (3)0.055 (3)0.042 (3)0.021 (3)0.024 (3)
C17B0.063 (2)0.0338 (15)0.0311 (13)0.0260 (16)0.0150 (14)0.0166 (11)
C18B0.094 (8)0.042 (5)0.043 (5)0.034 (6)0.026 (5)0.026 (4)
C19B0.121 (9)0.033 (4)0.057 (6)0.017 (5)0.041 (6)0.023 (4)
C20B0.112 (12)0.032 (5)0.066 (7)0.031 (6)0.031 (6)0.022 (4)
C21B0.127 (11)0.057 (6)0.125 (10)0.054 (7)0.009 (8)0.043 (7)
C22B0.092 (8)0.047 (5)0.111 (10)0.037 (6)0.024 (7)0.046 (6)
C5A0.024 (3)0.049 (4)0.018 (4)0.025 (3)0.009 (3)0.018 (3)
C6A0.039 (4)0.053 (5)0.041 (4)0.008 (4)0.008 (4)0.030 (4)
C7A0.081 (8)0.056 (6)0.045 (5)0.005 (5)0.011 (5)0.022 (5)
C8A0.102 (8)0.067 (6)0.034 (5)0.052 (6)0.026 (5)0.028 (4)
C9A0.049 (5)0.068 (6)0.025 (4)0.039 (5)0.008 (3)0.023 (4)
C10A0.029 (3)0.049 (4)0.025 (4)0.021 (3)0.012 (3)0.010 (3)
C5B0.033 (2)0.033 (2)0.028 (3)0.016 (2)0.012 (2)0.009 (2)
C6B0.039 (3)0.043 (3)0.031 (2)0.017 (2)0.007 (2)0.013 (2)
C7B0.061 (3)0.042 (3)0.038 (3)0.020 (3)0.022 (3)0.021 (2)
C8B0.072 (4)0.061 (4)0.031 (2)0.041 (4)0.022 (3)0.027 (3)
C9B0.049 (3)0.074 (4)0.025 (2)0.033 (3)0.0070 (18)0.017 (2)
C10B0.033 (2)0.056 (3)0.029 (3)0.018 (2)0.0043 (17)0.017 (2)
Geometric parameters (Å, º) top
Pt1—S12.2694 (5)C17A—C18A1.3900
Pt1—S22.2703 (5)C17A—C22A1.3900
Pt1—Cl22.3090 (5)C18A—C19A1.3900
Pt1—Cl12.3146 (5)C18A—H18A0.9300
S1—C21.821 (2)C19A—C20A1.3900
S1—C11.822 (2)C19A—H19A0.9300
C11—C161.384 (3)C20A—C21A1.3900
C11—C121.387 (3)C20A—H20A0.9300
C11—C21.496 (3)C21A—C22A1.3900
C1—C5B1.461 (3)C21A—H21A0.9300
C1—C5A1.562 (3)C22A—H22A0.9300
C1—H1A0.9700C17B—C18B1.3900
C1—H1B0.9700C17B—C22B1.3901
C23—C281.386 (3)C18B—C19B1.3900
C23—C241.387 (3)C18B—H18B0.9300
C23—C41.500 (3)C19B—C20B1.3900
C4—S21.822 (2)C19B—H19B0.9300
C4—H4A0.9700C20B—C21B1.3900
C4—H4B0.9700C20B—H20B0.9300
C12—C131.373 (4)C21B—C22B1.3900
C12—H120.9300C21B—H21B0.9300
C16—C151.386 (4)C22B—H22B0.9300
C16—H160.9300C5A—C10A1.3900
C24—C251.378 (4)C5A—C6A1.3900
C24—H240.9300C6A—C7A1.3901
C28—C271.389 (4)C6A—H6A0.9300
C28—H280.9300C7A—C8A1.3900
C14—C131.355 (4)C7A—H7A0.9300
C14—C151.383 (4)C8A—C9A1.3900
C14—H140.9300C8A—H8A0.9300
C13—H130.9300C9A—C10A1.3900
C26—C271.364 (5)C9A—H9A0.9300
C26—C251.374 (4)C10A—H10A0.9300
C26—H260.9300C5B—C6B1.3900
C25—H250.9300C5B—C10B1.3900
C15—H150.9300C6B—C7B1.3900
C27—H270.9300C6B—H6B0.9300
S2—C31.832 (2)C7B—C8B1.3900
C2—H2A0.9700C7B—H7B0.9300
C2—H2B0.9700C8B—C9B1.3900
C3—C17B1.429 (3)C8B—H8B0.9300
C3—C17A1.554 (3)C9B—C10B1.3900
C3—H3A0.9700C9B—H9B0.9300
C3—H3B0.9700C10B—H10B0.9300
S1—Pt1—S287.231 (19)C17A—C3—H3B109.7
S1—Pt1—Cl2178.014 (19)S2—C3—H3B109.7
S2—Pt1—Cl290.91 (2)H3A—C3—H3B108.2
S1—Pt1—Cl191.933 (19)C18A—C17A—C22A120.0
S2—Pt1—Cl1173.656 (19)C18A—C17A—C3119.81 (11)
Cl2—Pt1—Cl189.99 (2)C22A—C17A—C3120.10 (11)
C2—S1—C199.78 (10)C19A—C18A—C17A120.0
C2—S1—Pt1109.57 (7)C19A—C18A—H18A120.0
C1—S1—Pt1105.85 (7)C17A—C18A—H18A120.0
C16—C11—C12118.7 (2)C18A—C19A—C20A120.0
C16—C11—C2121.3 (2)C18A—C19A—H19A120.0
C12—C11—C2119.9 (2)C20A—C19A—H19A120.0
C5B—C1—S1110.45 (14)C21A—C20A—C19A120.0
C5A—C1—S1107.16 (13)C21A—C20A—H20A120.0
C5B—C1—H1A102.5C19A—C20A—H20A120.0
C5A—C1—H1A110.3C20A—C21A—C22A120.0
S1—C1—H1A110.3C20A—C21A—H21A120.0
C5B—C1—H1B114.5C22A—C21A—H21A120.0
C5A—C1—H1B110.3C21A—C22A—C17A120.0
S1—C1—H1B110.3C21A—C22A—H22A120.0
H1A—C1—H1B108.5C17A—C22A—H22A120.0
C28—C23—C24118.4 (2)C18B—C17B—C22B120.0
C28—C23—C4120.8 (2)C18B—C17B—C3119.41 (13)
C24—C23—C4120.8 (2)C22B—C17B—C3120.58 (13)
C23—C4—S2109.99 (15)C17B—C18B—C19B120.0
C23—C4—H4A109.7C17B—C18B—H18B120.0
S2—C4—H4A109.7C19B—C18B—H18B120.0
C23—C4—H4B109.7C18B—C19B—C20B120.0
S2—C4—H4B109.7C18B—C19B—H19B120.0
H4A—C4—H4B108.2C20B—C19B—H19B120.0
C13—C12—C11120.6 (3)C21B—C20B—C19B120.0
C13—C12—H12119.7C21B—C20B—H20B120.0
C11—C12—H12119.7C19B—C20B—H20B120.0
C11—C16—C15120.3 (2)C22B—C21B—C20B120.0
C11—C16—H16119.9C22B—C21B—H21B120.0
C15—C16—H16119.9C20B—C21B—H21B120.0
C25—C24—C23120.3 (3)C21B—C22B—C17B120.0
C25—C24—H24119.8C21B—C22B—H22B120.0
C23—C24—H24119.8C17B—C22B—H22B120.0
C23—C28—C27120.8 (3)C10A—C5A—C6A120.0
C23—C28—H28119.6C10A—C5A—C1119.58 (16)
C27—C28—H28119.6C6A—C5A—C1120.42 (16)
C13—C14—C15120.2 (3)C5A—C6A—C7A120.0
C13—C14—H14119.9C5A—C6A—H6A120.0
C15—C14—H14119.9C7A—C6A—H6A120.0
C14—C13—C12120.6 (3)C8A—C7A—C6A120.0
C14—C13—H13119.7C8A—C7A—H7A120.0
C12—C13—H13119.7C6A—C7A—H7A120.0
C27—C26—C25119.8 (3)C9A—C8A—C7A120.0
C27—C26—H26120.1C9A—C8A—H8A120.0
C25—C26—H26120.1C7A—C8A—H8A120.0
C26—C25—C24120.7 (3)C8A—C9A—C10A120.0
C26—C25—H25119.6C8A—C9A—H9A120.0
C24—C25—H25119.6C10A—C9A—H9A120.0
C14—C15—C16119.7 (3)C5A—C10A—C9A120.0
C14—C15—H15120.2C5A—C10A—H10A120.0
C16—C15—H15120.2C9A—C10A—H10A120.0
C26—C27—C28120.0 (3)C6B—C5B—C10B120.0
C26—C27—H27120.0C6B—C5B—C1119.06 (17)
C28—C27—H27120.0C10B—C5B—C1120.94 (17)
C4—S2—C3100.45 (11)C5B—C6B—C7B120.0
C4—S2—Pt1111.39 (9)C5B—C6B—H6B120.0
C3—S2—Pt1101.08 (8)C7B—C6B—H6B120.0
C11—C2—S1110.20 (14)C8B—C7B—C6B120.0
C11—C2—H2A109.6C8B—C7B—H7B120.0
S1—C2—H2A109.6C6B—C7B—H7B120.0
C11—C2—H2B109.6C7B—C8B—C9B120.0
S1—C2—H2B109.6C7B—C8B—H8B120.0
H2A—C2—H2B108.1C9B—C8B—H8B120.0
C17B—C3—S2116.88 (18)C8B—C9B—C10B120.0
C17A—C3—S2109.88 (17)C8B—C9B—H9B120.0
C17B—C3—H3A100.0C10B—C9B—H9B120.0
C17A—C3—H3A109.7C5B—C10B—C9B120.0
S2—C3—H3A109.7C5B—C10B—H10B120.0
C17B—C3—H3B111.7C9B—C10B—H10B120.0
(tri100) cis-dichlorobis(dibenzyl sulfido-κS)platinum(II) top
Crystal data top
C28H28Cl2PtS2Z = 2
Mr = 694.61F(000) = 680
Triclinic, P1Dx = 1.669 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 8.2487 (3) ÅCell parameters from 13506 reflections
b = 12.1346 (6) Åθ = 2.6–32.8°
c = 15.7583 (10) ŵ = 5.44 mm1
α = 68.528 (6)°T = 100 K
β = 89.499 (4)°Prism, yellow
γ = 71.565 (4)°0.28 × 0.19 × 0.13 mm
V = 1382.26 (14) Å3
Data collection top
Oxford Diffraction XCALIBUR3
diffractometer
8697 independent reflections
Radiation source: Sealed tube7959 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.025
ω–scansθmax = 32.8°, θmin = 2.6°
Absorption correction: numerical
(CrysAlis 1.171.29, Oxford Diffraction, 2006)
h = 127
Tmin = 0.297, Tmax = 0.557k = 1816
13506 measured reflectionsl = 2323
Refinement top
Refinement on F2Primary atom site location: heavy-atom method
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.021Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.055H-atom parameters constrained
S = 1.04 w = 1/[σ2(Fo2) + (0.0342P)2]
where P = (Fo2 + 2Fc2)/3
8697 reflections(Δ/σ)max = 0.012
396 parametersΔρmax = 2.43 e Å3
18 restraintsΔρmin = 1.05 e Å3
Crystal data top
C28H28Cl2PtS2γ = 71.565 (4)°
Mr = 694.61V = 1382.26 (14) Å3
Triclinic, P1Z = 2
a = 8.2487 (3) ÅMo Kα radiation
b = 12.1346 (6) ŵ = 5.44 mm1
c = 15.7583 (10) ÅT = 100 K
α = 68.528 (6)°0.28 × 0.19 × 0.13 mm
β = 89.499 (4)°
Data collection top
Oxford Diffraction XCALIBUR3
diffractometer
8697 independent reflections
Absorption correction: numerical
(CrysAlis 1.171.29, Oxford Diffraction, 2006)
7959 reflections with I > 2σ(I)
Tmin = 0.297, Tmax = 0.557Rint = 0.025
13506 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.02118 restraints
wR(F2) = 0.055H-atom parameters constrained
S = 1.04Δρmax = 2.43 e Å3
8697 reflectionsΔρmin = 1.05 e Å3
396 parameters
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Pt10.579117 (9)0.911149 (7)0.766985 (5)0.01553 (3)
S10.85592 (6)0.90817 (5)0.77027 (3)0.01494 (8)
Cl20.30081 (7)0.90665 (6)0.76604 (4)0.02579 (11)
Cl10.47249 (7)1.12727 (5)0.72525 (4)0.02249 (10)
C110.8786 (3)0.9434 (2)0.93053 (15)0.0187 (4)
C10.8783 (3)1.0027 (2)0.65344 (15)0.0214 (4)
H1A0.77811.07820.62840.026*
H1B0.97941.02740.65320.026*
C230.6341 (3)0.5947 (2)0.96982 (16)0.0231 (4)
C40.5740 (3)0.6139 (2)0.87404 (16)0.0266 (5)
H4A0.45100.65870.86040.032*
H4B0.59600.53290.86950.032*
C120.7368 (3)0.9898 (2)0.97162 (18)0.0265 (5)
H120.64281.05790.93570.032*
C161.0170 (3)0.8401 (2)0.98474 (17)0.0250 (4)
H161.11220.80810.95810.030*
C240.5472 (3)0.6787 (2)1.00945 (17)0.0264 (5)
H240.45200.74790.97620.032*
C280.7773 (3)0.4921 (2)1.02051 (19)0.0318 (5)
H280.83720.43560.99470.038*
C140.8721 (4)0.8329 (3)1.11866 (18)0.0315 (5)
H140.87000.79621.18160.038*
C130.7347 (4)0.9355 (3)1.06504 (19)0.0323 (5)
H130.64040.96811.09200.039*
C260.7446 (4)0.5567 (3)1.14809 (19)0.0355 (6)
H260.78140.54431.20750.043*
C250.6021 (4)0.6594 (3)1.09823 (19)0.0342 (6)
H250.54320.71561.12450.041*
C151.0133 (4)0.7846 (2)1.07877 (18)0.0309 (5)
H151.10550.71501.11490.037*
C270.8310 (4)0.4737 (3)1.1096 (2)0.0376 (6)
H270.92600.40461.14320.045*
S20.68667 (7)0.70366 (5)0.79120 (4)0.01970 (10)
C20.8822 (3)1.00635 (19)0.82922 (15)0.0196 (4)
H2A0.99081.02110.81840.024*
H2B0.79021.08700.80520.024*
C30.5992 (4)0.7045 (2)0.68458 (17)0.0297 (5)
H3A0.47520.72520.68220.036*
H3B0.62400.76740.63220.036*
C17A0.6825 (7)0.5724 (7)0.6814 (6)0.0248 (14)0.650 (9)
C18A0.8534 (9)0.5265 (6)0.6715 (5)0.0282 (13)0.650 (9)
H18A0.92380.57270.67250.034*0.650 (9)
C19A0.9248 (10)0.4137 (7)0.6601 (6)0.0428 (16)0.650 (9)
H19A1.04010.38590.65150.051*0.650 (9)
C20A0.8200 (10)0.3427 (6)0.6618 (5)0.0471 (17)0.650 (9)
H20A0.86550.26660.65460.057*0.650 (9)
C21A0.6542 (11)0.3836 (6)0.6739 (5)0.0531 (19)0.650 (9)
H21A0.58600.33490.67570.064*0.650 (9)
C22A0.5816 (9)0.4985 (6)0.6838 (5)0.0401 (14)0.650 (9)
H22A0.46610.52560.69210.048*0.650 (9)
C19B0.847 (2)0.4074 (12)0.6584 (10)0.051 (4)0.350 (9)
H19B0.96230.36460.65710.061*0.350 (9)
C20B0.723 (2)0.3608 (12)0.6496 (12)0.053 (3)0.350 (9)
H20B0.74980.28570.64060.064*0.350 (9)
C21B0.5546 (17)0.4258 (10)0.6542 (10)0.0531 (19)0.35
H21B0.47030.39120.65080.064*0.35
C22B0.5061 (17)0.5404 (11)0.6634 (10)0.045 (3)0.350 (9)
H22B0.39090.58300.66430.054*0.350 (9)
C17B0.6293 (16)0.5899 (14)0.6711 (13)0.0248 (14)0.35
C18B0.7985 (18)0.5217 (15)0.6695 (13)0.048 (4)0.350 (9)
H18B0.88380.55380.67630.058*0.350 (9)
C5A0.896 (2)0.9205 (19)0.5940 (13)0.017 (2)0.56 (4)
C6A1.0326 (19)0.8162 (16)0.6115 (12)0.027 (2)0.56 (4)
H6A1.11800.79050.65950.032*0.56 (4)
C7A1.045 (3)0.746 (2)0.5570 (15)0.047 (3)0.56 (4)
H7A1.14220.67620.56660.056*0.56 (4)
C8A0.913 (4)0.782 (3)0.4882 (12)0.052 (4)0.56 (4)
H8A0.92010.73390.45280.062*0.56 (4)
C9A0.776 (3)0.883 (2)0.4731 (10)0.046 (4)0.56 (4)
H9A0.68700.90590.42760.056*0.56 (4)
C10A0.764 (2)0.9569 (17)0.5251 (9)0.030 (2)0.56 (4)
H10A0.66961.02910.51370.036*0.56 (4)
C5B0.864 (3)0.9441 (19)0.5925 (18)0.016 (3)0.44 (4)
C6B1.009 (3)0.8421 (17)0.5905 (12)0.026 (3)0.44 (4)
H6B1.11090.81810.62780.032*0.44 (4)
C7B1.001 (2)0.7778 (15)0.5336 (11)0.031 (3)0.44 (4)
H7B1.09320.70820.53620.037*0.44 (4)
C8B0.855 (3)0.8186 (17)0.4741 (14)0.034 (3)0.44 (4)
H8B0.84820.77710.43560.041*0.44 (4)
C9B0.719 (2)0.9196 (19)0.4712 (13)0.029 (2)0.44 (4)
H9B0.62210.94810.42890.035*0.44 (4)
C10B0.721 (2)0.9815 (14)0.5303 (10)0.020 (2)0.44 (4)
H10B0.62471.04880.52780.024*0.44 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pt10.01442 (4)0.01868 (4)0.01623 (4)0.00796 (3)0.00344 (3)0.00773 (3)
S10.0143 (2)0.0174 (2)0.0160 (2)0.00743 (17)0.00328 (17)0.00788 (18)
Cl20.0156 (2)0.0365 (3)0.0280 (3)0.0129 (2)0.0043 (2)0.0118 (2)
Cl10.0204 (2)0.0188 (2)0.0264 (2)0.00449 (18)0.0024 (2)0.0084 (2)
C110.0201 (10)0.0233 (9)0.0216 (9)0.0123 (8)0.0047 (8)0.0142 (8)
C10.0205 (10)0.0253 (10)0.0197 (9)0.0127 (8)0.0045 (8)0.0060 (8)
C230.0254 (11)0.0219 (10)0.0250 (10)0.0157 (9)0.0062 (9)0.0058 (9)
C40.0371 (13)0.0291 (11)0.0255 (11)0.0257 (10)0.0109 (10)0.0114 (9)
C120.0232 (11)0.0309 (12)0.0322 (12)0.0102 (9)0.0071 (9)0.0188 (10)
C160.0237 (11)0.0279 (11)0.0269 (11)0.0095 (9)0.0038 (9)0.0138 (9)
C240.0286 (12)0.0223 (10)0.0257 (11)0.0088 (9)0.0027 (9)0.0061 (9)
C280.0285 (12)0.0261 (11)0.0371 (14)0.0087 (10)0.0107 (11)0.0084 (10)
C140.0431 (15)0.0411 (14)0.0249 (11)0.0275 (12)0.0105 (11)0.0177 (11)
C130.0337 (13)0.0466 (15)0.0335 (13)0.0229 (12)0.0165 (11)0.0265 (12)
C260.0389 (15)0.0420 (15)0.0261 (12)0.0225 (13)0.0033 (11)0.0057 (11)
C250.0460 (16)0.0305 (12)0.0310 (13)0.0170 (12)0.0058 (12)0.0139 (11)
C150.0365 (14)0.0297 (12)0.0252 (11)0.0127 (11)0.0009 (10)0.0077 (10)
C270.0248 (12)0.0358 (14)0.0374 (14)0.0088 (10)0.0013 (11)0.0013 (12)
S20.0229 (2)0.0186 (2)0.0225 (2)0.01186 (19)0.0062 (2)0.0092 (2)
C20.0224 (10)0.0196 (9)0.0226 (10)0.0111 (8)0.0031 (8)0.0110 (8)
C30.0421 (14)0.0327 (12)0.0252 (11)0.0213 (11)0.0066 (10)0.0159 (10)
C17A0.036 (4)0.024 (3)0.021 (2)0.016 (3)0.005 (3)0.010 (2)
C18A0.046 (4)0.022 (2)0.027 (2)0.018 (2)0.010 (3)0.0161 (17)
C19A0.068 (5)0.030 (3)0.039 (3)0.022 (3)0.018 (3)0.017 (2)
C20A0.087 (5)0.031 (3)0.042 (3)0.035 (4)0.024 (4)0.022 (2)
C21A0.079 (6)0.041 (4)0.060 (4)0.043 (4)0.017 (4)0.023 (3)
C22A0.052 (4)0.041 (3)0.043 (3)0.031 (3)0.015 (3)0.021 (3)
C19B0.091 (12)0.023 (5)0.035 (5)0.007 (7)0.011 (8)0.017 (4)
C20B0.088 (9)0.033 (5)0.053 (6)0.031 (7)0.018 (7)0.024 (4)
C21B0.079 (6)0.041 (4)0.060 (4)0.043 (4)0.017 (4)0.023 (3)
C22B0.056 (7)0.035 (6)0.063 (8)0.030 (5)0.015 (6)0.029 (6)
C17B0.036 (4)0.024 (3)0.021 (2)0.016 (3)0.005 (3)0.010 (2)
C18B0.070 (12)0.043 (6)0.042 (6)0.032 (7)0.013 (7)0.015 (5)
C5A0.013 (6)0.027 (7)0.016 (3)0.009 (5)0.010 (4)0.013 (4)
C6A0.031 (4)0.029 (5)0.020 (5)0.007 (4)0.009 (4)0.012 (4)
C7A0.053 (7)0.057 (8)0.048 (8)0.020 (6)0.019 (6)0.038 (6)
C8A0.077 (11)0.083 (11)0.036 (6)0.056 (9)0.034 (7)0.043 (7)
C9A0.065 (12)0.076 (12)0.019 (3)0.051 (9)0.010 (7)0.018 (7)
C10A0.026 (5)0.044 (6)0.024 (3)0.017 (4)0.011 (3)0.012 (3)
C5B0.011 (6)0.013 (5)0.024 (4)0.003 (4)0.008 (4)0.007 (3)
C6B0.034 (6)0.025 (5)0.016 (5)0.018 (5)0.000 (4)0.003 (4)
C7B0.036 (6)0.031 (5)0.025 (5)0.011 (4)0.013 (4)0.010 (4)
C8B0.043 (8)0.044 (7)0.032 (5)0.027 (6)0.017 (6)0.023 (6)
C9B0.032 (6)0.046 (6)0.017 (3)0.022 (5)0.005 (4)0.011 (4)
C10B0.013 (5)0.029 (4)0.019 (3)0.005 (3)0.002 (3)0.011 (3)
Geometric parameters (Å, º) top
Pt1—S22.2720 (5)C17A—C18A1.373 (8)
Pt1—S12.2728 (5)C17A—C22A1.394 (8)
Pt1—Cl22.3139 (5)C18A—C19A1.386 (9)
Pt1—Cl12.3179 (5)C18A—H18A0.9300
S1—C21.818 (2)C19A—C20A1.394 (7)
S1—C11.823 (2)C19A—H19A0.9300
C11—C161.390 (3)C20A—C21A1.337 (10)
C11—C121.393 (3)C20A—H20A0.9300
C11—C21.501 (3)C21A—C22A1.399 (9)
C1—C5B1.41 (3)C21A—H21A0.9300
C1—C5A1.575 (18)C22A—H22A0.9300
C1—H1A0.9700C19B—C20B1.353 (15)
C1—H1B0.9700C19B—C18B1.392 (15)
C23—C241.392 (3)C19B—H19B0.9300
C23—C281.394 (3)C20B—C21B1.376 (14)
C23—C41.504 (3)C20B—H20B0.9300
C4—S21.826 (2)C21B—C22B1.382 (12)
C4—H4A0.9700C21B—H21B0.9300
C4—H4B0.9700C22B—C17B1.361 (14)
C12—C131.378 (4)C22B—H22B0.9300
C12—H120.9300C17B—C18B1.384 (14)
C16—C151.390 (3)C18B—H18B0.9300
C16—H160.9300C5A—C6A1.339 (15)
C24—C251.386 (4)C5A—C10A1.39 (2)
C24—H240.9300C6A—C7A1.392 (18)
C28—C271.392 (4)C6A—H6A0.9300
C28—H280.9300C7A—C8A1.393 (16)
C14—C131.380 (4)C7A—H7A0.9300
C14—C151.386 (4)C8A—C9A1.328 (14)
C14—H140.9300C8A—H8A0.9300
C13—H130.9300C9A—C10A1.399 (17)
C26—C271.369 (4)C9A—H9A0.9300
C26—C251.387 (4)C10A—H10A0.9300
C26—H260.9300C5B—C10B1.38 (3)
C25—H250.9300C5B—C6B1.43 (2)
C15—H150.9300C6B—C7B1.40 (2)
C27—H270.9300C6B—H6B0.9300
S2—C31.830 (2)C7B—C8B1.371 (19)
C2—H2A0.9700C7B—H7B0.9300
C2—H2B0.9700C8B—C9B1.361 (14)
C3—C17B1.427 (15)C8B—H8B0.9300
C3—C17A1.551 (7)C9B—C10B1.40 (2)
C3—H3A0.9700C9B—H9B0.9300
C3—H3B0.9700C10B—H10B0.9300
S2—Pt1—S187.072 (19)C17A—C3—H3B109.9
S2—Pt1—Cl291.03 (2)S2—C3—H3B109.9
S1—Pt1—Cl2178.012 (18)H3A—C3—H3B108.3
S2—Pt1—Cl1173.657 (19)C18A—C17A—C22A117.6 (6)
S1—Pt1—Cl192.053 (19)C18A—C17A—C3122.2 (5)
Cl2—Pt1—Cl189.90 (2)C22A—C17A—C3120.1 (5)
C2—S1—C199.90 (10)C17A—C18A—C19A122.4 (5)
C2—S1—Pt1109.59 (7)C17A—C18A—H18A118.8
C1—S1—Pt1105.70 (7)C19A—C18A—H18A118.8
C16—C11—C12119.2 (2)C18A—C19A—C20A118.5 (6)
C16—C11—C2120.8 (2)C18A—C19A—H19A120.7
C12—C11—C2120.0 (2)C20A—C19A—H19A120.7
C5B—C1—S1111.0 (10)C21A—C20A—C19A120.3 (5)
C5A—C1—S1107.8 (7)C21A—C20A—H20A119.8
C5B—C1—H1A99.8C19A—C20A—H20A119.8
C5A—C1—H1A110.1C20A—C21A—C22A121.1 (5)
S1—C1—H1A110.1C20A—C21A—H21A119.5
C5B—C1—H1B116.7C22A—C21A—H21A119.5
C5A—C1—H1B110.1C17A—C22A—C21A120.0 (6)
S1—C1—H1B110.1C17A—C22A—H22A120.0
H1A—C1—H1B108.5C21A—C22A—H22A120.0
C24—C23—C28119.0 (2)C20B—C19B—C18B117.9 (12)
C24—C23—C4120.6 (2)C20B—C19B—H19B121.1
C28—C23—C4120.4 (2)C18B—C19B—H19B121.1
C23—C4—S2110.04 (15)C19B—C20B—C21B119.2 (11)
C23—C4—H4A109.7C19B—C20B—H20B120.4
S2—C4—H4A109.7C21B—C20B—H20B120.4
C23—C4—H4B109.7C20B—C21B—C22B122.8 (10)
S2—C4—H4B109.7C20B—C21B—H21B118.6
H4A—C4—H4B108.2C22B—C21B—H21B118.6
C13—C12—C11120.5 (2)C17B—C22B—C21B119.0 (11)
C13—C12—H12119.7C17B—C22B—H22B120.5
C11—C12—H12119.7C21B—C22B—H22B120.5
C11—C16—C15120.1 (2)C22B—C17B—C18B117.7 (13)
C11—C16—H16120.0C22B—C17B—C3125.2 (11)
C15—C16—H16120.0C18B—C17B—C3117.1 (11)
C25—C24—C23120.2 (2)C17B—C18B—C19B123.4 (12)
C25—C24—H24119.9C17B—C18B—H18B118.3
C23—C24—H24119.9C19B—C18B—H18B118.3
C27—C28—C23120.2 (3)C6A—C5A—C10A120.9 (14)
C27—C28—H28119.9C6A—C5A—C1121.0 (14)
C23—C28—H28119.9C10A—C5A—C1118.1 (9)
C13—C14—C15120.1 (2)C5A—C6A—C7A119.4 (12)
C13—C14—H14120.0C5A—C6A—H6A120.3
C15—C14—H14120.0C7A—C6A—H6A120.3
C12—C13—C14120.1 (2)C6A—C7A—C8A120.1 (11)
C12—C13—H13119.9C6A—C7A—H7A120.0
C14—C13—H13119.9C8A—C7A—H7A120.0
C27—C26—C25119.9 (3)C9A—C8A—C7A120.0 (13)
C27—C26—H26120.1C9A—C8A—H8A120.0
C25—C26—H26120.1C7A—C8A—H8A120.0
C24—C25—C26120.3 (3)C8A—C9A—C10A120.5 (12)
C24—C25—H25119.9C8A—C9A—H9A119.7
C26—C25—H25119.9C10A—C9A—H9A119.7
C14—C15—C16120.0 (3)C5A—C10A—C9A119.0 (10)
C14—C15—H15120.0C5A—C10A—H10A120.5
C16—C15—H15120.0C9A—C10A—H10A120.5
C26—C27—C28120.4 (3)C10B—C5B—C1124.7 (13)
C26—C27—H27119.8C10B—C5B—C6B116.4 (19)
C28—C27—H27119.8C1—C5B—C6B118.8 (18)
C4—S2—C3100.48 (11)C7B—C6B—C5B121.4 (16)
C4—S2—Pt1111.23 (9)C7B—C6B—H6B119.3
C3—S2—Pt1101.17 (9)C5B—C6B—H6B119.3
C11—C2—S1110.22 (13)C8B—C7B—C6B119.3 (14)
C11—C2—H2A109.6C8B—C7B—H7B120.4
S1—C2—H2A109.6C6B—C7B—H7B120.4
C11—C2—H2B109.6C9B—C8B—C7B120.2 (18)
S1—C2—H2B109.6C9B—C8B—H8B119.9
H2A—C2—H2B108.1C7B—C8B—H8B119.9
C17B—C3—S2120.7 (7)C8B—C9B—C10B121.6 (17)
C17A—C3—S2108.8 (3)C8B—C9B—H9B119.2
C17B—C3—H3A95.2C10B—C9B—H9B119.2
C17A—C3—H3A109.9C5B—C10B—C9B121.0 (11)
S2—C3—H3A109.9C5B—C10B—H10B119.5
C17B—C3—H3B111.4C9B—C10B—H10B119.5
(abmon295) cis-dichlorobis(dibenzyl sulfido-κS)platinum(II) top
Crystal data top
C28H28Cl2PtS2F(000) = 2720
Mr = 694.61Dx = 1.666 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 23942 reflections
a = 28.6839 (11) Åθ = 2.6–32.8°
b = 15.5752 (6) ŵ = 5.43 mm1
c = 12.7019 (5) ÅT = 295 K
β = 102.584 (3)°Plate, pale yellow
V = 5538.3 (4) Å30.30 × 0.19 × 0.10 mm
Z = 8
Data collection top
Oxford Diffraction XCALIBUR3
diffractometer
9449 independent reflections
Radiation source: Sealed tube6667 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.060
ω–scansθmax = 32.8°, θmin = 2.6°
Absorption correction: numerical
(CrysAlis 1.171.29, Oxford Diffraction, 2006)
h = 4142
Tmin = 0.297, Tmax = 0.581k = 2223
23942 measured reflectionsl = 1319
Refinement top
Refinement on F2Primary atom site location: heavy-atom method
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.046Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.126H-atom parameters constrained
S = 1.00 w = 1/[σ2(Fo2) + (0.0707P)2]
where P = (Fo2 + 2Fc2)/3
9449 reflections(Δ/σ)max = 0.002
298 parametersΔρmax = 2.15 e Å3
0 restraintsΔρmin = 2.34 e Å3
Crystal data top
C28H28Cl2PtS2V = 5538.3 (4) Å3
Mr = 694.61Z = 8
Monoclinic, C2/cMo Kα radiation
a = 28.6839 (11) ŵ = 5.43 mm1
b = 15.5752 (6) ÅT = 295 K
c = 12.7019 (5) Å0.30 × 0.19 × 0.10 mm
β = 102.584 (3)°
Data collection top
Oxford Diffraction XCALIBUR3
diffractometer
9449 independent reflections
Absorption correction: numerical
(CrysAlis 1.171.29, Oxford Diffraction, 2006)
6667 reflections with I > 2σ(I)
Tmin = 0.297, Tmax = 0.581Rint = 0.060
23942 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0460 restraints
wR(F2) = 0.126H-atom parameters constrained
S = 1.00Δρmax = 2.15 e Å3
9449 reflectionsΔρmin = 2.34 e Å3
298 parameters
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Pt10.139050 (6)0.853639 (11)0.726421 (12)0.03638 (7)
S10.13581 (4)0.92964 (7)0.57172 (8)0.0347 (2)
S20.14508 (4)0.73298 (7)0.62907 (10)0.0438 (2)
Cl20.14061 (5)0.77413 (9)0.88148 (10)0.0606 (3)
Cl10.12548 (5)0.97721 (9)0.81573 (10)0.0584 (3)
C20.17245 (17)1.0274 (3)0.6012 (4)0.0437 (10)
H2A0.15911.07200.55020.052*
H2B0.17181.04770.67300.052*
C10.07698 (15)0.9804 (3)0.5444 (4)0.0418 (9)
H1A0.07361.01470.60610.050*
H1B0.07381.01820.48260.050*
C50.03832 (15)0.9132 (3)0.5221 (4)0.0432 (10)
C110.22332 (16)1.0103 (3)0.5941 (4)0.0423 (9)
C40.1888 (2)0.6582 (3)0.7050 (5)0.0568 (14)
H4A0.18230.65010.77620.068*
H4B0.18530.60300.66880.068*
C230.23930 (18)0.6892 (3)0.7165 (4)0.0475 (11)
C100.01555 (18)0.8871 (4)0.6026 (4)0.0535 (12)
H100.02590.90900.67180.064*
C60.0237 (2)0.8778 (4)0.4209 (5)0.0598 (13)
H60.03860.89360.36570.072*
C30.08928 (19)0.6779 (4)0.6346 (5)0.0607 (14)
H3A0.09000.66230.70880.073*
H3B0.06290.71740.61130.073*
C120.2528 (2)0.9588 (4)0.6666 (5)0.0651 (15)
H120.24140.93300.72200.078*
C160.24074 (19)1.0488 (4)0.5122 (4)0.0555 (13)
H160.22081.08310.46170.067*
C240.2636 (2)0.7269 (4)0.8115 (4)0.0604 (14)
H240.24770.73820.86640.073*
C170.0803 (2)0.5987 (4)0.5664 (6)0.0704 (17)
C80.0362 (2)0.7950 (4)0.4811 (6)0.0737 (18)
H80.06130.75600.46730.088*
C280.2631 (2)0.6758 (4)0.6351 (5)0.0622 (14)
H280.24700.65190.57020.075*
C250.3114 (2)0.7476 (4)0.8249 (5)0.0707 (17)
H250.32760.77190.88940.085*
C90.0215 (2)0.8305 (4)0.5833 (6)0.0677 (17)
H90.03680.81570.63810.081*
C150.2878 (2)1.0364 (5)0.5053 (6)0.0748 (19)
H150.29971.06430.45190.090*
C260.3348 (2)0.7328 (4)0.7444 (6)0.0748 (17)
H260.36710.74640.75440.090*
C140.3166 (2)0.9839 (5)0.5759 (7)0.079 (2)
H140.34780.97430.56920.095*
C130.3000 (2)0.9446 (4)0.6580 (7)0.085 (2)
H130.31990.90920.70700.103*
C70.0137 (2)0.8177 (5)0.4014 (6)0.0749 (18)
H70.02320.79320.33330.090*
C270.3111 (2)0.6977 (4)0.6485 (6)0.0737 (17)
H270.32690.68870.59300.088*
C220.0892 (3)0.5183 (5)0.6105 (9)0.106 (3)
H220.10170.51480.68440.127*
C180.0607 (3)0.6034 (6)0.4609 (7)0.097 (3)
H180.05430.65690.42870.116*
C200.0610 (4)0.4509 (7)0.4484 (12)0.127 (4)
H200.05460.40050.40860.153*
C190.0495 (3)0.5275 (9)0.3965 (10)0.134 (4)
H190.03520.53020.32350.161*
C210.0815 (4)0.4449 (6)0.5557 (12)0.134 (4)
H210.08960.39220.58900.160*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pt10.03795 (10)0.04171 (11)0.03060 (9)0.00371 (6)0.00991 (7)0.00107 (6)
S10.0380 (5)0.0360 (5)0.0318 (4)0.0006 (4)0.0115 (4)0.0011 (4)
S20.0466 (6)0.0380 (5)0.0486 (6)0.0038 (5)0.0144 (5)0.0004 (5)
Cl20.0732 (8)0.0712 (9)0.0414 (6)0.0123 (7)0.0212 (6)0.0167 (6)
Cl10.0814 (9)0.0572 (7)0.0402 (6)0.0120 (6)0.0214 (6)0.0098 (5)
C20.048 (3)0.035 (2)0.052 (3)0.0026 (19)0.020 (2)0.0011 (19)
C10.039 (2)0.042 (2)0.045 (2)0.0075 (18)0.0117 (19)0.0090 (19)
C50.034 (2)0.048 (3)0.047 (2)0.0087 (18)0.0079 (18)0.0074 (19)
C110.039 (2)0.041 (2)0.047 (2)0.0045 (18)0.0087 (19)0.0029 (19)
C40.062 (3)0.043 (3)0.068 (4)0.009 (2)0.021 (3)0.012 (2)
C230.050 (3)0.038 (2)0.055 (3)0.013 (2)0.013 (2)0.007 (2)
C100.043 (3)0.068 (3)0.052 (3)0.002 (2)0.014 (2)0.013 (3)
C60.052 (3)0.074 (4)0.053 (3)0.000 (3)0.012 (3)0.002 (3)
C30.051 (3)0.050 (3)0.087 (4)0.005 (2)0.027 (3)0.011 (3)
C120.054 (3)0.060 (3)0.076 (4)0.009 (3)0.003 (3)0.019 (3)
C160.047 (3)0.071 (4)0.051 (3)0.006 (2)0.014 (2)0.004 (2)
C240.065 (3)0.062 (3)0.054 (3)0.010 (3)0.012 (3)0.010 (3)
C170.044 (3)0.064 (4)0.103 (5)0.011 (3)0.017 (3)0.018 (4)
C80.051 (3)0.062 (4)0.105 (5)0.008 (3)0.011 (3)0.008 (4)
C280.064 (4)0.062 (3)0.064 (3)0.000 (3)0.021 (3)0.011 (3)
C250.071 (4)0.064 (4)0.064 (4)0.002 (3)0.013 (3)0.010 (3)
C90.054 (3)0.073 (4)0.080 (4)0.004 (3)0.024 (3)0.026 (3)
C150.053 (3)0.102 (5)0.076 (4)0.021 (3)0.029 (3)0.014 (4)
C260.054 (3)0.070 (4)0.097 (5)0.006 (3)0.008 (3)0.011 (4)
C140.039 (3)0.078 (4)0.116 (6)0.004 (3)0.009 (3)0.023 (4)
C130.053 (3)0.055 (4)0.134 (7)0.002 (3)0.011 (4)0.013 (4)
C70.068 (4)0.072 (4)0.077 (4)0.006 (3)0.000 (3)0.017 (4)
C270.071 (4)0.074 (4)0.084 (4)0.010 (3)0.035 (4)0.008 (3)
C220.108 (6)0.057 (4)0.161 (8)0.026 (4)0.048 (6)0.014 (5)
C180.062 (4)0.106 (6)0.112 (6)0.018 (4)0.004 (4)0.029 (5)
C200.078 (6)0.118 (9)0.185 (12)0.038 (6)0.024 (7)0.069 (9)
C190.046 (4)0.192 (12)0.151 (10)0.009 (6)0.005 (5)0.064 (9)
C210.133 (9)0.057 (5)0.223 (14)0.035 (5)0.066 (10)0.027 (7)
Geometric parameters (Å, º) top
Pt1—S22.2768 (12)C16—C151.386 (8)
Pt1—S12.2785 (10)C16—H160.9300
Pt1—Cl12.3097 (12)C24—C251.381 (8)
Pt1—Cl22.3186 (12)C24—H240.9300
S1—C11.827 (4)C17—C181.337 (10)
S1—C21.842 (5)C17—C221.373 (10)
S2—C41.826 (5)C8—C71.361 (9)
S2—C31.831 (5)C8—C91.389 (10)
C2—C111.505 (7)C8—H80.9300
C2—H2A0.9700C28—C271.391 (9)
C2—H2B0.9700C28—H280.9300
C1—C51.506 (6)C25—C261.361 (9)
C1—H1A0.9700C25—H250.9300
C1—H1B0.9700C9—H90.9300
C5—C61.378 (7)C15—C141.354 (10)
C5—C101.388 (6)C15—H150.9300
C11—C121.365 (7)C26—C271.373 (9)
C11—C161.385 (7)C26—H260.9300
C4—C231.503 (8)C14—C131.380 (11)
C4—H4A0.9700C14—H140.9300
C4—H4B0.9700C13—H130.9300
C23—C281.374 (7)C7—H70.9300
C23—C241.386 (7)C27—H270.9300
C10—C91.360 (9)C22—C211.331 (12)
C10—H100.9300C22—H220.9300
C6—C71.404 (9)C18—C191.434 (13)
C6—H60.9300C18—H180.9300
C3—C171.497 (8)C20—C211.365 (15)
C3—H3A0.9700C20—C191.368 (15)
C3—H3B0.9700C20—H200.9300
C12—C131.400 (9)C19—H190.9300
C12—H120.9300C21—H210.9300
S2—Pt1—S187.37 (4)C15—C16—C11120.2 (6)
S2—Pt1—Cl1174.49 (5)C15—C16—H16119.9
S1—Pt1—Cl190.63 (4)C11—C16—H16119.9
S2—Pt1—Cl291.76 (4)C25—C24—C23120.3 (6)
S1—Pt1—Cl2178.46 (5)C25—C24—H24119.9
Cl1—Pt1—Cl290.12 (5)C23—C24—H24119.9
C1—S1—C298.2 (2)C18—C17—C22117.3 (7)
C1—S1—Pt1104.54 (15)C18—C17—C3121.1 (7)
C2—S1—Pt1109.88 (16)C22—C17—C3121.5 (7)
C4—S2—C3100.7 (3)C7—C8—C9119.7 (6)
C4—S2—Pt1111.4 (2)C7—C8—H8120.2
C3—S2—Pt1101.29 (18)C9—C8—H8120.2
C11—C2—S1111.0 (3)C23—C28—C27120.7 (6)
C11—C2—H2A109.4C23—C28—H28119.6
S1—C2—H2A109.4C27—C28—H28119.6
C11—C2—H2B109.4C26—C25—C24120.4 (6)
S1—C2—H2B109.4C26—C25—H25119.8
H2A—C2—H2B108.0C24—C25—H25119.8
C5—C1—S1110.3 (3)C10—C9—C8119.5 (6)
C5—C1—H1A109.6C10—C9—H9120.2
S1—C1—H1A109.6C8—C9—H9120.2
C5—C1—H1B109.6C14—C15—C16120.3 (6)
S1—C1—H1B109.6C14—C15—H15119.9
H1A—C1—H1B108.1C16—C15—H15119.9
C6—C5—C10118.3 (5)C25—C26—C27120.2 (6)
C6—C5—C1121.0 (4)C25—C26—H26119.9
C10—C5—C1120.7 (5)C27—C26—H26119.9
C12—C11—C16119.3 (5)C15—C14—C13120.4 (6)
C12—C11—C2122.0 (5)C15—C14—H14119.8
C16—C11—C2118.8 (4)C13—C14—H14119.8
C23—C4—S2112.5 (3)C14—C13—C12119.2 (6)
C23—C4—H4A109.1C14—C13—H13120.4
S2—C4—H4A109.1C12—C13—H13120.4
C23—C4—H4B109.1C8—C7—C6120.6 (6)
S2—C4—H4B109.1C8—C7—H7119.7
H4A—C4—H4B107.8C6—C7—H7119.7
C28—C23—C24118.8 (5)C26—C27—C28119.6 (6)
C28—C23—C4120.3 (5)C26—C27—H27120.2
C24—C23—C4120.8 (5)C28—C27—H27120.2
C9—C10—C5122.1 (6)C21—C22—C17125.1 (10)
C9—C10—H10119.0C21—C22—H22117.5
C5—C10—H10119.0C17—C22—H22117.5
C5—C6—C7119.8 (6)C17—C18—C19121.3 (10)
C5—C6—H6120.1C17—C18—H18119.3
C7—C6—H6120.1C19—C18—H18119.3
C17—C3—S2114.0 (4)C21—C20—C19123.1 (10)
C17—C3—H3A108.8C21—C20—H20118.4
S2—C3—H3A108.8C19—C20—H20118.4
C17—C3—H3B108.8C20—C19—C18116.3 (11)
S2—C3—H3B108.8C20—C19—H19121.8
H3A—C3—H3B107.7C18—C19—H19121.9
C11—C12—C13120.5 (6)C22—C21—C20116.8 (11)
C11—C12—H12119.8C22—C21—H21121.6
C13—C12—H12119.8C20—C21—H21121.6
(abmon250) cis-dichlorobis(dibenzyl sulfido-κS)platinum(II) top
Crystal data top
C28H28Cl2PtS2F(000) = 2720
Mr = 694.61Dx = 1.688 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 24554 reflections
a = 28.5503 (10) Åθ = 2.4–32.7°
b = 15.5016 (6) ŵ = 5.50 mm1
c = 12.6508 (5) ÅT = 250 K
β = 102.560 (3)°Plate, pale yellow
V = 5464.9 (4) Å30.30 × 0.19 × 0.10 mm
Z = 8
Data collection top
Oxford Diffraction XCALIBUR3
diffractometer
9148 independent reflections
Radiation source: Sealed tube6689 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.036
ω–scansθmax = 32.7°, θmin = 2.4°
Absorption correction: numerical
(CrysAlis 1.171.29, Oxford Diffraction, 2006)
h = 4241
Tmin = 0.297, Tmax = 0.579k = 2223
24554 measured reflectionsl = 1913
Refinement top
Refinement on F2Primary atom site location: heavy-atom method
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.031Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.079H-atom parameters constrained
S = 0.99 w = 1/[σ2(Fo2) + (0.0448P)2]
where P = (Fo2 + 2Fc2)/3
9148 reflections(Δ/σ)max = 0.003
298 parametersΔρmax = 2.00 e Å3
0 restraintsΔρmin = 1.54 e Å3
Crystal data top
C28H28Cl2PtS2V = 5464.9 (4) Å3
Mr = 694.61Z = 8
Monoclinic, C2/cMo Kα radiation
a = 28.5503 (10) ŵ = 5.50 mm1
b = 15.5016 (6) ÅT = 250 K
c = 12.6508 (5) Å0.30 × 0.19 × 0.10 mm
β = 102.560 (3)°
Data collection top
Oxford Diffraction XCALIBUR3
diffractometer
9148 independent reflections
Absorption correction: numerical
(CrysAlis 1.171.29, Oxford Diffraction, 2006)
6689 reflections with I > 2σ(I)
Tmin = 0.297, Tmax = 0.579Rint = 0.036
24554 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0310 restraints
wR(F2) = 0.079H-atom parameters constrained
S = 0.99Δρmax = 2.00 e Å3
9148 reflectionsΔρmin = 1.54 e Å3
298 parameters
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Pt10.139451 (4)0.854010 (7)0.727129 (8)0.02963 (4)
S10.13627 (3)0.93023 (5)0.57211 (6)0.02883 (14)
S20.14505 (3)0.73289 (5)0.62924 (7)0.03580 (16)
Cl20.14098 (3)0.77428 (6)0.88282 (7)0.0496 (2)
Cl10.12607 (4)0.97789 (6)0.81699 (7)0.0481 (2)
C20.17299 (11)1.0278 (2)0.6012 (3)0.0358 (7)
H2A0.15941.07280.55060.043*
H2B0.17271.04780.67370.043*
C10.07738 (11)0.9813 (2)0.5453 (3)0.0358 (7)
H1A0.07411.01560.60740.043*
H1B0.07421.01950.48340.043*
C50.03825 (11)0.9137 (2)0.5227 (3)0.0358 (7)
C110.22367 (11)1.01067 (19)0.5926 (3)0.0347 (6)
C40.18908 (13)0.6577 (2)0.7060 (3)0.0462 (9)
H4A0.18260.64970.77750.055*
H4B0.18560.60210.66980.055*
C230.23933 (12)0.6889 (2)0.7169 (3)0.0394 (7)
C100.01562 (12)0.8883 (2)0.6040 (3)0.0426 (8)
H100.02590.91090.67330.051*
C60.02397 (14)0.8782 (3)0.4213 (3)0.0499 (9)
H60.03930.89360.36620.060*
C30.08910 (13)0.6783 (2)0.6356 (3)0.0511 (9)
H3A0.08970.66380.71050.061*
H3B0.06270.71810.61150.061*
C120.25375 (13)0.9583 (2)0.6645 (3)0.0521 (9)
H120.24240.93150.71980.062*
C160.24146 (13)1.0499 (2)0.5105 (3)0.0463 (8)
H160.22151.08500.46040.056*
C240.26347 (14)0.7268 (2)0.8113 (3)0.0488 (8)
H240.24750.73840.86650.059*
C170.07979 (13)0.5985 (3)0.5695 (4)0.0567 (10)
C80.03619 (14)0.7949 (3)0.4821 (4)0.0579 (10)
H80.06110.75500.46840.069*
C280.26360 (14)0.6749 (3)0.6351 (3)0.0505 (9)
H280.24760.65010.57020.061*
C250.31179 (15)0.7478 (3)0.8242 (3)0.0586 (10)
H250.32810.77230.88890.070*
C90.02153 (13)0.8308 (3)0.5846 (3)0.0528 (10)
H90.03690.81580.63970.063*
C150.28846 (15)1.0372 (3)0.5027 (4)0.0608 (11)
H150.30021.06500.44870.073*
C260.33542 (14)0.7331 (3)0.7435 (4)0.0577 (10)
H260.36770.74730.75300.069*
C140.31751 (14)0.9843 (3)0.5737 (4)0.0638 (12)
H140.34880.97460.56670.077*
C130.30078 (14)0.9447 (3)0.6563 (4)0.0694 (14)
H130.32090.90930.70570.083*
C70.01371 (15)0.8187 (3)0.4013 (4)0.0625 (11)
H70.02360.79500.33260.075*
C270.31170 (15)0.6975 (3)0.6490 (4)0.0602 (11)
H270.32770.68820.59330.072*
C220.08983 (19)0.5185 (3)0.6154 (5)0.0825 (15)
H220.10320.51600.68930.099*
C180.05978 (16)0.6025 (4)0.4628 (4)0.0767 (14)
H180.05280.65590.42970.092*
C200.0605 (2)0.4483 (4)0.4544 (6)0.095 (2)
H200.05300.39720.41590.114*
C190.04901 (17)0.5240 (5)0.3988 (6)0.106 (2)
H190.03530.52510.32510.128*
C210.0815 (2)0.4419 (4)0.5595 (7)0.106 (2)
H210.08990.38900.59270.127*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pt10.03186 (6)0.03097 (7)0.02703 (6)0.00282 (4)0.00850 (4)0.00074 (4)
S10.0320 (3)0.0271 (3)0.0288 (3)0.0001 (3)0.0097 (3)0.0001 (3)
S20.0386 (4)0.0284 (4)0.0418 (4)0.0033 (3)0.0117 (3)0.0013 (3)
Cl20.0609 (5)0.0546 (5)0.0366 (4)0.0099 (4)0.0178 (4)0.0143 (4)
Cl10.0681 (6)0.0439 (5)0.0354 (4)0.0088 (4)0.0182 (4)0.0082 (3)
C20.0411 (17)0.0269 (14)0.0419 (17)0.0045 (13)0.0141 (14)0.0002 (13)
C10.0351 (16)0.0313 (16)0.0416 (17)0.0061 (13)0.0093 (13)0.0058 (13)
C50.0302 (15)0.0361 (17)0.0407 (17)0.0058 (12)0.0068 (13)0.0059 (13)
C110.0346 (15)0.0279 (15)0.0408 (17)0.0057 (12)0.0066 (13)0.0032 (12)
C40.047 (2)0.0338 (18)0.060 (2)0.0087 (14)0.0154 (17)0.0123 (15)
C230.0429 (18)0.0293 (16)0.0468 (18)0.0094 (14)0.0110 (14)0.0062 (14)
C100.0330 (17)0.049 (2)0.0468 (19)0.0031 (15)0.0109 (14)0.0085 (16)
C60.049 (2)0.054 (2)0.048 (2)0.0022 (17)0.0129 (17)0.0013 (17)
C30.045 (2)0.0397 (19)0.072 (3)0.0014 (16)0.0201 (18)0.0090 (19)
C120.045 (2)0.044 (2)0.064 (2)0.0048 (16)0.0039 (17)0.0148 (18)
C160.0401 (18)0.054 (2)0.0445 (19)0.0072 (16)0.0086 (15)0.0041 (16)
C240.059 (2)0.044 (2)0.0434 (19)0.0091 (17)0.0104 (17)0.0058 (16)
C170.0366 (19)0.051 (2)0.083 (3)0.0055 (17)0.0144 (19)0.016 (2)
C80.041 (2)0.046 (2)0.084 (3)0.0068 (16)0.008 (2)0.006 (2)
C280.054 (2)0.045 (2)0.054 (2)0.0013 (18)0.0145 (18)0.0104 (17)
C250.060 (2)0.052 (2)0.054 (2)0.0001 (19)0.0073 (19)0.0068 (18)
C90.040 (2)0.056 (2)0.064 (3)0.0028 (17)0.0164 (18)0.017 (2)
C150.045 (2)0.075 (3)0.068 (3)0.016 (2)0.025 (2)0.010 (2)
C260.041 (2)0.053 (2)0.078 (3)0.0046 (18)0.0106 (19)0.007 (2)
C140.037 (2)0.059 (3)0.096 (4)0.0034 (18)0.015 (2)0.015 (2)
C130.040 (2)0.048 (2)0.107 (4)0.0027 (18)0.011 (2)0.013 (2)
C70.058 (3)0.063 (3)0.060 (3)0.001 (2)0.001 (2)0.012 (2)
C270.059 (3)0.062 (3)0.067 (3)0.006 (2)0.029 (2)0.005 (2)
C220.083 (3)0.046 (3)0.125 (5)0.023 (2)0.038 (3)0.011 (3)
C180.051 (3)0.080 (4)0.091 (4)0.016 (2)0.002 (2)0.019 (3)
C200.066 (3)0.084 (4)0.132 (6)0.024 (3)0.011 (4)0.035 (4)
C190.036 (2)0.163 (7)0.112 (5)0.006 (3)0.002 (3)0.047 (5)
C210.099 (5)0.052 (3)0.167 (7)0.021 (3)0.032 (5)0.009 (4)
Geometric parameters (Å, º) top
Pt1—S22.2739 (8)C16—C151.381 (5)
Pt1—S12.2744 (7)C16—H160.9300
Pt1—Cl12.3054 (8)C24—C251.392 (5)
Pt1—Cl22.3177 (8)C24—H240.9300
S1—C11.822 (3)C17—C181.348 (6)
S1—C21.831 (3)C17—C221.372 (6)
S2—C31.825 (4)C8—C71.370 (6)
S2—C41.830 (3)C8—C91.390 (6)
C2—C111.498 (4)C8—H80.9300
C2—H2A0.9700C28—C271.391 (5)
C2—H2B0.9700C28—H280.9300
C1—C51.513 (4)C25—C261.361 (6)
C1—H1A0.9700C25—H250.9300
C1—H1B0.9700C9—H90.9300
C5—C61.374 (5)C15—C141.358 (6)
C5—C101.386 (4)C15—H150.9300
C11—C121.373 (5)C26—C271.356 (6)
C11—C161.391 (5)C26—H260.9300
C4—C231.491 (5)C14—C131.384 (7)
C4—H4A0.9700C14—H140.9300
C4—H4B0.9700C13—H130.9300
C23—C241.374 (5)C7—H70.9300
C23—C281.383 (5)C27—H270.9300
C10—C91.367 (5)C22—C211.376 (7)
C10—H100.9300C22—H220.9300
C6—C71.398 (6)C18—C191.457 (8)
C6—H60.9300C18—H180.9300
C3—C171.485 (5)C20—C211.338 (9)
C3—H3A0.9700C20—C191.370 (9)
C3—H3B0.9700C20—H200.9300
C12—C131.385 (5)C19—H190.9300
C12—H120.9300C21—H210.9300
S2—Pt1—S187.35 (3)C15—C16—C11120.6 (4)
S2—Pt1—Cl1174.36 (3)C15—C16—H16119.7
S1—Pt1—Cl190.72 (3)C11—C16—H16119.7
S2—Pt1—Cl291.83 (3)C23—C24—C25120.0 (4)
S1—Pt1—Cl2178.51 (3)C23—C24—H24120.0
Cl1—Pt1—Cl289.98 (3)C25—C24—H24120.0
C1—S1—C298.25 (15)C18—C17—C22118.0 (5)
C1—S1—Pt1104.40 (10)C18—C17—C3120.7 (4)
C2—S1—Pt1109.98 (11)C22—C17—C3121.3 (5)
C3—S2—C4100.85 (18)C7—C8—C9119.6 (4)
C3—S2—Pt1101.11 (12)C7—C8—H8120.2
C4—S2—Pt1111.01 (13)C9—C8—H8120.2
C11—C2—S1111.1 (2)C23—C28—C27120.5 (4)
C11—C2—H2A109.4C23—C28—H28119.8
S1—C2—H2A109.4C27—C28—H28119.8
C11—C2—H2B109.4C26—C25—C24120.8 (4)
S1—C2—H2B109.4C26—C25—H25119.6
H2A—C2—H2B108.0C24—C25—H25119.6
C5—C1—S1110.4 (2)C10—C9—C8119.5 (4)
C5—C1—H1A109.6C10—C9—H9120.2
S1—C1—H1A109.6C8—C9—H9120.2
C5—C1—H1B109.6C14—C15—C16120.1 (4)
S1—C1—H1B109.6C14—C15—H15119.9
H1A—C1—H1B108.1C16—C15—H15119.9
C6—C5—C10119.2 (3)C27—C26—C25119.8 (4)
C6—C5—C1120.7 (3)C27—C26—H26120.1
C10—C5—C1120.1 (3)C25—C26—H26120.1
C12—C11—C16118.4 (3)C15—C14—C13120.4 (4)
C12—C11—C2122.1 (3)C15—C14—H14119.8
C16—C11—C2119.5 (3)C13—C14—H14119.8
C23—C4—S2112.3 (2)C14—C13—C12119.3 (4)
C23—C4—H4A109.2C14—C13—H13120.4
S2—C4—H4A109.2C12—C13—H13120.4
C23—C4—H4B109.2C8—C7—C6120.7 (4)
S2—C4—H4B109.2C8—C7—H7119.7
H4A—C4—H4B107.9C6—C7—H7119.7
C24—C23—C28118.6 (3)C26—C27—C28120.3 (4)
C24—C23—C4120.7 (3)C26—C27—H27119.9
C28—C23—C4120.5 (3)C28—C27—H27119.9
C9—C10—C5121.4 (4)C17—C22—C21124.4 (6)
C9—C10—H10119.3C17—C22—H22117.8
C5—C10—H10119.3C21—C22—H22117.8
C5—C6—C7119.6 (4)C17—C18—C19120.7 (6)
C5—C6—H6120.2C17—C18—H18119.6
C7—C6—H6120.2C19—C18—H18119.6
C17—C3—S2114.4 (3)C21—C20—C19125.3 (6)
C17—C3—H3A108.7C21—C20—H20117.3
S2—C3—H3A108.7C19—C20—H20117.3
C17—C3—H3B108.7C20—C19—C18115.6 (6)
S2—C3—H3B108.7C20—C19—H19122.2
H3A—C3—H3B107.6C18—C19—H19122.2
C11—C12—C13121.1 (4)C20—C21—C22115.9 (6)
C11—C12—H12119.4C20—C21—H21122.0
C13—C12—H12119.4C22—C21—H21122.0
(abmon200) cis-dichlorobis(dibenzyl sulfido-κS)platinum(II) top
Crystal data top
C28H28Cl2PtS2F(000) = 2720
Mr = 694.61Dx = 1.702 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 24317 reflections
a = 28.4657 (9) Åθ = 2.4–32.7°
b = 15.4653 (6) ŵ = 5.54 mm1
c = 12.6114 (5) ÅT = 200 K
β = 102.499 (3)°Plate, pale yellow
V = 5420.3 (4) Å30.30 × 0.19 × 0.10 mm
Z = 8
Data collection top
Oxford Diffraction XCALIBUR3
diffractometer
9100 independent reflections
Radiation source: Sealed tube7099 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.038
ω–scansθmax = 32.7°, θmin = 2.4°
Absorption correction: numerical
(CrysAlis 1.171.29, Oxford Diffraction, 2006)
h = 4142
Tmin = 0.298, Tmax = 0.578k = 2223
24317 measured reflectionsl = 1419
Refinement top
Refinement on F2Primary atom site location: heavy-atom method
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.030Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.078H-atom parameters constrained
S = 1.01 w = 1/[σ2(Fo2) + (0.0468P)2]
where P = (Fo2 + 2Fc2)/3
9100 reflections(Δ/σ)max = 0.004
298 parametersΔρmax = 2.37 e Å3
0 restraintsΔρmin = 1.39 e Å3
Crystal data top
C28H28Cl2PtS2V = 5420.3 (4) Å3
Mr = 694.61Z = 8
Monoclinic, C2/cMo Kα radiation
a = 28.4657 (9) ŵ = 5.54 mm1
b = 15.4653 (6) ÅT = 200 K
c = 12.6114 (5) Å0.30 × 0.19 × 0.10 mm
β = 102.499 (3)°
Data collection top
Oxford Diffraction XCALIBUR3
diffractometer
9100 independent reflections
Absorption correction: numerical
(CrysAlis 1.171.29, Oxford Diffraction, 2006)
7099 reflections with I > 2σ(I)
Tmin = 0.298, Tmax = 0.578Rint = 0.038
24317 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0300 restraints
wR(F2) = 0.078H-atom parameters constrained
S = 1.01Δρmax = 2.37 e Å3
9100 reflectionsΔρmin = 1.39 e Å3
298 parameters
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Pt10.139864 (4)0.854409 (7)0.727941 (8)0.02260 (4)
S10.13669 (2)0.93081 (4)0.57240 (5)0.02234 (13)
S20.14502 (3)0.73274 (5)0.62986 (6)0.02743 (14)
Cl20.14142 (3)0.77456 (6)0.88439 (6)0.03801 (17)
Cl10.12656 (3)0.97883 (5)0.81782 (6)0.03699 (17)
C20.17372 (11)1.02839 (19)0.6015 (3)0.0283 (6)
H2A0.15991.07390.55140.034*
H2B0.17381.04800.67460.034*
C10.07770 (10)0.98182 (19)0.5458 (2)0.0284 (6)
H1A0.07451.01640.60800.034*
H1B0.07441.01990.48350.034*
C50.03853 (10)0.91392 (19)0.5238 (2)0.0281 (6)
C110.22445 (10)1.01126 (18)0.5911 (2)0.0271 (6)
C40.18909 (12)0.6569 (2)0.7067 (3)0.0346 (7)
H4A0.18270.64890.77850.042*
H4B0.18560.60120.67030.042*
C230.23958 (11)0.68840 (19)0.7171 (3)0.0300 (6)
C100.01589 (11)0.8892 (2)0.6055 (3)0.0331 (6)
H100.02610.91220.67470.040*
C60.02402 (13)0.8786 (2)0.4211 (3)0.0394 (7)
H60.03920.89460.36570.047*
C30.08888 (12)0.6782 (2)0.6379 (3)0.0394 (8)
H3A0.08980.66390.71320.047*
H3B0.06230.71790.61390.047*
C120.25493 (12)0.9578 (2)0.6635 (3)0.0400 (8)
H120.24380.93100.71940.048*
C160.24186 (11)1.0515 (2)0.5088 (3)0.0352 (7)
H160.22191.08750.45970.042*
C240.26365 (12)0.7274 (2)0.8120 (3)0.0370 (7)
H240.24750.73920.86710.044*
C170.07946 (12)0.5975 (2)0.5716 (3)0.0427 (8)
C80.03647 (12)0.7952 (2)0.4824 (3)0.0443 (9)
H80.06170.75580.46830.053*
C280.26385 (13)0.6738 (2)0.6347 (3)0.0390 (7)
H280.24780.64870.56990.047*
C250.31230 (13)0.7490 (2)0.8252 (3)0.0443 (8)
H250.32870.77440.88950.053*
C90.02170 (12)0.8308 (2)0.5858 (3)0.0402 (8)
H90.03700.81540.64110.048*
C150.28911 (13)1.0379 (3)0.4998 (3)0.0463 (9)
H150.30081.06550.44520.056*
C260.33593 (13)0.7329 (2)0.7431 (3)0.0443 (8)
H260.36830.74690.75230.053*
C140.31854 (13)0.9843 (2)0.5709 (4)0.0482 (9)
H140.35000.97490.56390.058*
C130.30168 (13)0.9442 (3)0.6528 (4)0.0537 (11)
H130.32180.90780.70110.064*
C70.01352 (13)0.8186 (3)0.4012 (3)0.0461 (9)
H70.02310.79430.33250.055*
C270.31210 (14)0.6965 (3)0.6482 (3)0.0473 (9)
H270.32810.68690.59230.057*
C220.09041 (16)0.5178 (3)0.6210 (4)0.0585 (11)
H220.10410.51570.69490.070*
C180.05867 (14)0.6000 (3)0.4651 (4)0.0582 (11)
H180.05090.65310.43120.070*
C200.06037 (17)0.4455 (3)0.4574 (5)0.0714 (14)
H200.05350.39410.41890.086*
C190.04840 (15)0.5219 (4)0.4030 (4)0.0782 (17)
H190.03430.52300.32930.094*
C210.0814 (2)0.4412 (3)0.5630 (5)0.0769 (16)
H210.08980.38810.59660.092*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pt10.02406 (6)0.02399 (6)0.02062 (6)0.00204 (4)0.00677 (4)0.00054 (4)
S10.0242 (3)0.0215 (3)0.0225 (3)0.0001 (3)0.0077 (2)0.0000 (2)
S20.0295 (3)0.0225 (3)0.0312 (4)0.0020 (3)0.0086 (3)0.0007 (3)
Cl20.0463 (4)0.0427 (4)0.0276 (3)0.0071 (4)0.0138 (3)0.0104 (3)
Cl10.0533 (5)0.0335 (4)0.0267 (3)0.0057 (3)0.0141 (3)0.0063 (3)
C20.0318 (15)0.0220 (13)0.0329 (15)0.0043 (11)0.0112 (12)0.0011 (11)
C10.0274 (14)0.0248 (14)0.0339 (15)0.0045 (11)0.0086 (12)0.0052 (11)
C50.0238 (13)0.0284 (14)0.0320 (15)0.0047 (11)0.0056 (11)0.0039 (11)
C110.0258 (13)0.0237 (13)0.0312 (14)0.0039 (11)0.0048 (11)0.0031 (11)
C40.0345 (16)0.0275 (15)0.0434 (18)0.0066 (12)0.0116 (14)0.0095 (13)
C230.0324 (15)0.0226 (14)0.0356 (15)0.0056 (12)0.0086 (12)0.0048 (12)
C100.0261 (14)0.0374 (17)0.0363 (16)0.0021 (13)0.0080 (12)0.0058 (14)
C60.0386 (18)0.0436 (19)0.0366 (17)0.0011 (15)0.0092 (14)0.0001 (15)
C30.0315 (16)0.0324 (17)0.057 (2)0.0027 (14)0.0165 (15)0.0090 (16)
C120.0329 (16)0.0378 (19)0.0462 (19)0.0059 (14)0.0018 (14)0.0102 (15)
C160.0312 (15)0.0408 (18)0.0342 (16)0.0033 (13)0.0080 (13)0.0039 (13)
C240.0420 (18)0.0358 (17)0.0332 (16)0.0068 (14)0.0081 (13)0.0051 (13)
C170.0281 (16)0.0374 (18)0.064 (2)0.0043 (14)0.0120 (15)0.0100 (17)
C80.0326 (17)0.0337 (18)0.065 (2)0.0037 (14)0.0077 (16)0.0027 (16)
C280.0432 (19)0.0354 (17)0.0398 (18)0.0006 (15)0.0121 (15)0.0082 (14)
C250.046 (2)0.041 (2)0.0389 (19)0.0015 (16)0.0052 (15)0.0039 (15)
C90.0297 (16)0.0422 (19)0.051 (2)0.0013 (14)0.0139 (15)0.0126 (16)
C150.0341 (18)0.058 (2)0.051 (2)0.0105 (17)0.0188 (16)0.0077 (18)
C260.0315 (17)0.0405 (19)0.061 (2)0.0026 (15)0.0109 (16)0.0080 (17)
C140.0269 (16)0.044 (2)0.075 (3)0.0025 (15)0.0135 (17)0.0129 (19)
C130.0293 (17)0.037 (2)0.087 (3)0.0031 (15)0.0048 (18)0.012 (2)
C70.045 (2)0.044 (2)0.046 (2)0.0025 (17)0.0001 (16)0.0108 (17)
C270.045 (2)0.049 (2)0.054 (2)0.0058 (17)0.0239 (17)0.0035 (18)
C220.059 (3)0.038 (2)0.081 (3)0.0158 (19)0.020 (2)0.007 (2)
C180.039 (2)0.063 (3)0.068 (3)0.0101 (19)0.0002 (19)0.009 (2)
C200.050 (3)0.062 (3)0.101 (4)0.019 (2)0.014 (3)0.026 (3)
C190.031 (2)0.123 (5)0.074 (3)0.004 (3)0.002 (2)0.031 (3)
C210.082 (4)0.035 (2)0.114 (5)0.015 (2)0.024 (3)0.002 (3)
Geometric parameters (Å, º) top
Pt1—S22.2739 (7)C16—C151.390 (5)
Pt1—S12.2750 (7)C16—H160.9300
Pt1—Cl12.3058 (7)C24—C251.400 (5)
Pt1—Cl22.3199 (7)C24—H240.9300
S1—C11.820 (3)C17—C181.346 (6)
S1—C21.832 (3)C17—C221.385 (6)
S2—C31.829 (3)C8—C71.376 (5)
S2—C41.834 (3)C8—C91.394 (5)
C2—C111.502 (4)C8—H80.9300
C2—H2A0.9700C28—C271.392 (5)
C2—H2B0.9700C28—H280.9300
C1—C51.513 (4)C25—C261.374 (5)
C1—H1A0.9700C25—H250.9300
C1—H1B0.9700C9—H90.9300
C5—C101.382 (4)C15—C141.366 (6)
C5—C61.384 (4)C15—H150.9300
C11—C121.389 (4)C26—C271.363 (5)
C11—C161.390 (4)C26—H260.9300
C4—C231.496 (4)C14—C131.378 (6)
C4—H4A0.9700C14—H140.9300
C4—H4B0.9700C13—H130.9300
C23—C241.382 (5)C7—H70.9300
C23—C281.385 (5)C27—H270.9300
C10—C91.381 (5)C22—C211.387 (6)
C10—H100.9300C22—H220.9300
C6—C71.395 (5)C18—C191.434 (7)
C6—H60.9300C18—H180.9300
C3—C171.493 (5)C20—C211.339 (8)
C3—H3A0.9700C20—C191.371 (8)
C3—H3B0.9700C20—H200.9300
C12—C131.382 (5)C19—H190.9300
C12—H120.9300C21—H210.9300
S2—Pt1—S187.47 (2)C15—C16—C11120.1 (3)
S2—Pt1—Cl1174.13 (3)C15—C16—H16120.0
S1—Pt1—Cl190.59 (3)C11—C16—H16120.0
S2—Pt1—Cl291.75 (3)C23—C24—C25120.0 (3)
S1—Pt1—Cl2178.57 (3)C23—C24—H24120.0
Cl1—Pt1—Cl290.06 (3)C25—C24—H24120.0
C1—S1—C298.50 (14)C18—C17—C22118.8 (4)
C1—S1—Pt1104.30 (10)C18—C17—C3121.5 (4)
C2—S1—Pt1109.95 (10)C22—C17—C3119.7 (4)
C3—S2—C4100.47 (16)C7—C8—C9119.7 (3)
C3—S2—Pt1101.05 (11)C7—C8—H8120.1
C4—S2—Pt1111.06 (12)C9—C8—H8120.1
C11—C2—S1111.1 (2)C23—C28—C27120.4 (3)
C11—C2—H2A109.4C23—C28—H28119.8
S1—C2—H2A109.4C27—C28—H28119.8
C11—C2—H2B109.4C26—C25—C24120.0 (3)
S1—C2—H2B109.4C26—C25—H25120.0
H2A—C2—H2B108.0C24—C25—H25120.0
C5—C1—S1110.3 (2)C10—C9—C8119.4 (3)
C5—C1—H1A109.6C10—C9—H9120.3
S1—C1—H1A109.6C8—C9—H9120.3
C5—C1—H1B109.6C14—C15—C16120.3 (4)
S1—C1—H1B109.6C14—C15—H15119.8
H1A—C1—H1B108.1C16—C15—H15119.8
C10—C5—C6119.7 (3)C27—C26—C25120.3 (3)
C10—C5—C1120.0 (3)C27—C26—H26119.8
C6—C5—C1120.3 (3)C25—C26—H26119.8
C12—C11—C16119.0 (3)C15—C14—C13120.1 (3)
C12—C11—C2121.6 (3)C15—C14—H14119.9
C16—C11—C2119.4 (3)C13—C14—H14119.9
C23—C4—S2111.9 (2)C14—C13—C12120.2 (4)
C23—C4—H4A109.2C14—C13—H13119.9
S2—C4—H4A109.2C12—C13—H13119.9
C23—C4—H4B109.2C8—C7—C6120.7 (3)
S2—C4—H4B109.2C8—C7—H7119.7
H4A—C4—H4B107.9C6—C7—H7119.7
C24—C23—C28119.1 (3)C26—C27—C28120.1 (3)
C24—C23—C4120.3 (3)C26—C27—H27120.0
C28—C23—C4120.4 (3)C28—C27—H27120.0
C9—C10—C5121.0 (3)C17—C22—C21121.7 (5)
C9—C10—H10119.5C17—C22—H22119.1
C5—C10—H10119.5C21—C22—H22119.1
C5—C6—C7119.5 (3)C17—C18—C19121.0 (5)
C5—C6—H6120.3C17—C18—H18119.5
C7—C6—H6120.3C19—C18—H18119.5
C17—C3—S2114.1 (2)C21—C20—C19123.4 (5)
C17—C3—H3A108.7C21—C20—H20118.3
S2—C3—H3A108.7C19—C20—H20118.3
C17—C3—H3B108.7C20—C19—C18116.9 (5)
S2—C3—H3B108.7C20—C19—H19121.5
H3A—C3—H3B107.6C18—C19—H19121.5
C13—C12—C11120.3 (3)C20—C21—C22118.2 (5)
C13—C12—H12119.9C20—C21—H21120.9
C11—C12—H12119.9C22—C21—H21120.9
(abmon150) cis-dichlorobis(dibenzyl sulfido-κS)platinum(II) top
Crystal data top
C28H28Cl2PtS2F(000) = 2720
Mr = 694.61Dx = 1.715 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 24840 reflections
a = 28.3708 (9) Åθ = 2.4–32.8°
b = 15.4372 (6) ŵ = 5.58 mm1
c = 12.5812 (5) ÅT = 150 K
β = 102.432 (3)°Plate, pale yellow
V = 5380.9 (3) Å30.30 × 0.19 × 0.10 mm
Z = 8
Data collection top
Oxford Diffraction XCALIBUR3
diffractometer
9119 independent reflections
Radiation source: Sealed tube7490 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.031
ω–scansθmax = 32.8°, θmin = 2.4°
Absorption correction: numerical
(CrysAlis 1.171.29, Oxford Diffraction, 2006)
h = 4141
Tmin = 0.296, Tmax = 0.573k = 2223
24840 measured reflectionsl = 1319
Refinement top
Refinement on F2Primary atom site location: heavy-atom method
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.026Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.065H-atom parameters constrained
S = 1.06 w = 1/[σ2(Fo2) + (0.0385P)2]
where P = (Fo2 + 2Fc2)/3
9119 reflections(Δ/σ)max = 0.005
298 parametersΔρmax = 2.06 e Å3
0 restraintsΔρmin = 1.61 e Å3
Crystal data top
C28H28Cl2PtS2V = 5380.9 (3) Å3
Mr = 694.61Z = 8
Monoclinic, C2/cMo Kα radiation
a = 28.3708 (9) ŵ = 5.58 mm1
b = 15.4372 (6) ÅT = 150 K
c = 12.5812 (5) Å0.30 × 0.19 × 0.10 mm
β = 102.432 (3)°
Data collection top
Oxford Diffraction XCALIBUR3
diffractometer
9119 independent reflections
Absorption correction: numerical
(CrysAlis 1.171.29, Oxford Diffraction, 2006)
7490 reflections with I > 2σ(I)
Tmin = 0.296, Tmax = 0.573Rint = 0.031
24840 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0260 restraints
wR(F2) = 0.065H-atom parameters constrained
S = 1.06Δρmax = 2.06 e Å3
9119 reflectionsΔρmin = 1.61 e Å3
298 parameters
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Pt10.140239 (3)0.854789 (5)0.728799 (6)0.01612 (3)
S10.137136 (19)0.93129 (4)0.57284 (4)0.01624 (10)
S20.14499 (2)0.73258 (4)0.63064 (5)0.01975 (11)
Cl20.14177 (2)0.77489 (4)0.88585 (5)0.02708 (13)
Cl10.12713 (2)0.97978 (4)0.81889 (5)0.02688 (12)
C20.17443 (9)1.02898 (15)0.6021 (2)0.0206 (4)
H2A0.16051.07480.55240.025*
H2B0.17491.04830.67560.025*
C10.07795 (8)0.98236 (15)0.5466 (2)0.0204 (4)
H1A0.07471.01680.60910.024*
H1B0.07461.02070.48430.024*
C50.03894 (8)0.91444 (16)0.52460 (19)0.0205 (4)
C110.22511 (8)1.01175 (15)0.59036 (19)0.0193 (4)
C40.18893 (9)0.65642 (16)0.7075 (2)0.0248 (5)
H4A0.18250.64850.77950.030*
H4B0.18540.60070.67100.030*
C230.23969 (9)0.68811 (15)0.7178 (2)0.0215 (5)
C100.01592 (9)0.88940 (17)0.6069 (2)0.0240 (5)
H100.02600.91240.67640.029*
C60.02446 (10)0.87840 (19)0.4220 (2)0.0289 (5)
H60.03990.89410.36670.035*
C30.08850 (9)0.67852 (18)0.6398 (2)0.0288 (5)
H3A0.08920.66550.71560.035*
H3B0.06190.71810.61450.035*
C120.25552 (9)0.95733 (17)0.6617 (2)0.0284 (6)
H120.24440.93010.71740.034*
C160.24235 (9)1.05231 (17)0.5074 (2)0.0255 (5)
H160.22221.08850.45860.031*
C240.26401 (10)0.72771 (17)0.8127 (2)0.0268 (5)
H240.24790.73970.86800.032*
C170.07919 (9)0.59639 (18)0.5753 (2)0.0293 (6)
C80.03652 (10)0.79530 (18)0.4830 (3)0.0324 (6)
H80.06200.75610.46880.039*
C280.26397 (10)0.67287 (19)0.6344 (2)0.0284 (5)
H280.24780.64730.56990.034*
C250.31263 (10)0.74961 (19)0.8255 (2)0.0315 (6)
H250.32890.77540.88970.038*
C90.02173 (9)0.83086 (19)0.5866 (2)0.0299 (6)
H90.03720.81520.64190.036*
C150.28958 (10)1.0390 (2)0.4974 (2)0.0330 (6)
H150.30111.06710.44270.040*
C260.33654 (10)0.73308 (19)0.7431 (3)0.0330 (6)
H260.36900.74710.75210.040*
C140.31929 (10)0.98443 (19)0.5677 (3)0.0350 (6)
H140.35070.97500.55990.042*
C130.30260 (10)0.94331 (19)0.6503 (3)0.0379 (7)
H130.32280.90640.69800.045*
C70.01322 (10)0.8186 (2)0.4013 (2)0.0348 (6)
H70.02270.79420.33240.042*
C270.31235 (11)0.69585 (19)0.6476 (3)0.0344 (6)
H270.32840.68600.59150.041*
C220.09115 (11)0.51654 (19)0.6258 (3)0.0392 (7)
H220.10550.51460.69950.047*
C180.05758 (10)0.5984 (2)0.4667 (3)0.0393 (7)
H180.04940.65120.43210.047*
C200.06005 (12)0.4432 (2)0.4595 (3)0.0495 (9)
H200.05340.39180.42060.059*
C190.04769 (11)0.5205 (3)0.4074 (3)0.0505 (9)
H190.03300.52160.33380.061*
C210.08181 (13)0.4399 (2)0.5671 (3)0.0492 (9)
H210.09030.38680.60090.059*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pt10.01667 (5)0.01738 (5)0.01462 (5)0.00128 (3)0.00405 (3)0.00030 (3)
S10.0171 (2)0.0161 (2)0.0162 (2)0.0001 (2)0.00498 (19)0.00003 (19)
S20.0208 (3)0.0168 (3)0.0219 (3)0.0015 (2)0.0053 (2)0.0005 (2)
Cl20.0326 (3)0.0306 (3)0.0195 (3)0.0045 (3)0.0087 (2)0.0069 (2)
Cl10.0377 (3)0.0247 (3)0.0198 (3)0.0043 (2)0.0096 (2)0.0043 (2)
C20.0233 (11)0.0156 (10)0.0244 (11)0.0020 (9)0.0085 (9)0.0005 (9)
C10.0193 (10)0.0174 (11)0.0248 (11)0.0030 (9)0.0055 (9)0.0023 (9)
C50.0169 (10)0.0220 (11)0.0217 (11)0.0031 (8)0.0023 (8)0.0029 (8)
C110.0179 (10)0.0182 (11)0.0215 (11)0.0033 (8)0.0033 (8)0.0035 (8)
C40.0226 (12)0.0207 (12)0.0315 (13)0.0049 (9)0.0069 (10)0.0063 (9)
C230.0234 (11)0.0157 (10)0.0252 (11)0.0042 (9)0.0049 (9)0.0035 (9)
C100.0193 (11)0.0270 (13)0.0260 (12)0.0020 (10)0.0052 (9)0.0031 (10)
C60.0279 (13)0.0321 (14)0.0273 (13)0.0003 (11)0.0074 (11)0.0005 (11)
C30.0218 (12)0.0254 (13)0.0407 (15)0.0010 (10)0.0098 (11)0.0060 (11)
C120.0230 (12)0.0275 (14)0.0321 (14)0.0033 (10)0.0000 (10)0.0066 (10)
C160.0229 (11)0.0284 (13)0.0254 (12)0.0018 (10)0.0057 (9)0.0025 (10)
C240.0321 (13)0.0245 (12)0.0234 (12)0.0048 (11)0.0052 (10)0.0043 (10)
C170.0186 (11)0.0260 (13)0.0436 (16)0.0037 (10)0.0073 (11)0.0074 (12)
C80.0242 (13)0.0233 (13)0.0482 (17)0.0037 (10)0.0042 (12)0.0005 (12)
C280.0302 (13)0.0276 (13)0.0283 (13)0.0001 (11)0.0082 (11)0.0052 (11)
C250.0320 (14)0.0296 (14)0.0272 (13)0.0008 (11)0.0060 (11)0.0027 (11)
C90.0205 (12)0.0341 (14)0.0362 (15)0.0030 (11)0.0086 (11)0.0092 (12)
C150.0260 (13)0.0410 (16)0.0349 (15)0.0069 (12)0.0128 (11)0.0026 (12)
C260.0248 (13)0.0278 (14)0.0464 (17)0.0020 (11)0.0079 (12)0.0058 (12)
C140.0185 (12)0.0338 (15)0.0533 (19)0.0020 (11)0.0089 (12)0.0093 (13)
C130.0211 (12)0.0261 (14)0.060 (2)0.0009 (11)0.0050 (12)0.0080 (13)
C70.0324 (15)0.0332 (16)0.0358 (15)0.0034 (12)0.0006 (12)0.0101 (12)
C270.0337 (15)0.0329 (15)0.0411 (16)0.0010 (12)0.0177 (12)0.0051 (12)
C220.0365 (16)0.0291 (15)0.0517 (19)0.0068 (13)0.0092 (14)0.0011 (14)
C180.0264 (14)0.0429 (18)0.0447 (18)0.0071 (13)0.0011 (12)0.0026 (14)
C200.0369 (17)0.0425 (19)0.069 (3)0.0152 (15)0.0119 (16)0.0194 (18)
C190.0236 (14)0.075 (3)0.048 (2)0.0046 (16)0.0027 (13)0.0196 (19)
C210.051 (2)0.0255 (15)0.072 (3)0.0072 (14)0.0134 (18)0.0034 (16)
Geometric parameters (Å, º) top
Pt1—S22.2747 (6)C16—C151.388 (4)
Pt1—S12.2755 (5)C16—H160.9300
Pt1—Cl12.3082 (6)C24—C251.395 (4)
Pt1—Cl22.3217 (6)C24—H240.9300
S1—C11.820 (2)C17—C181.372 (4)
S1—C21.833 (2)C17—C221.395 (4)
S2—C41.831 (2)C8—C71.384 (4)
S2—C31.833 (3)C8—C91.393 (4)
C2—C111.500 (3)C8—H80.9300
C2—H2A0.9700C28—C271.393 (4)
C2—H2B0.9700C28—H280.9300
C1—C51.506 (3)C25—C261.380 (4)
C1—H1A0.9700C25—H250.9300
C1—H1B0.9700C9—H90.9300
C5—C61.385 (4)C15—C141.372 (4)
C5—C101.392 (3)C15—H150.9300
C11—C121.386 (3)C26—C251.375 (4)
C11—C161.393 (3)C26—H260.9300
C4—C231.500 (4)C14—C131.385 (4)
C4—H4A0.9700C14—H140.9300
C4—H4B0.9700C13—H130.9300
C23—C241.386 (4)C7—H70.9300
C23—C281.393 (4)C27—H270.9300
C10—C91.380 (4)C22—C211.390 (5)
C10—H100.9300C22—H220.9300
C6—C71.394 (4)C18—C191.412 (5)
C6—H60.9300C18—H180.9300
C3—C171.498 (4)C20—C211.362 (5)
C3—H3A0.9700C20—C191.370 (5)
C3—H3B0.9700C20—H200.9300
C12—C131.391 (4)C19—H190.9300
C12—H120.9300C21—H210.9300
S2—Pt1—S187.60 (2)C15—C16—C11120.2 (2)
S2—Pt1—Cl1174.03 (2)C15—C16—H16119.9
S1—Pt1—Cl190.53 (2)C11—C16—H16119.9
S2—Pt1—Cl291.66 (2)C23—C24—C25120.2 (2)
S1—Pt1—Cl2178.62 (2)C23—C24—H24119.9
Cl1—Pt1—Cl290.09 (2)C25—C24—H24119.9
C1—S1—C298.63 (11)C18—C17—C22119.1 (3)
C1—S1—Pt1104.13 (8)C18—C17—C3120.6 (3)
C2—S1—Pt1109.90 (8)C22—C17—C3120.3 (3)
C4—S2—C1156.12 (9)C7—C8—C9119.8 (3)
C4—S2—Pt1111.05 (9)C7—C8—H8120.1
C3—S2—Pt1100.88 (9)C9—C8—H8120.1
C11—C2—S1111.00 (16)C27—C28—C23120.1 (3)
C11—C2—H2A109.4C27—C28—H28119.9
S1—C2—H2A109.4C23—C28—H28119.9
C11—C2—H2B109.4C26—C25—C24120.1 (3)
S1—C2—H2B109.4C26—C25—H25119.9
H2A—C2—H2B108.0C24—C25—H25119.9
C5—C1—S1110.16 (16)C10—C9—C8119.7 (3)
C5—C1—H1A109.6C10—C9—H9120.1
S1—C1—H1A109.6C8—C9—H9120.1
C5—C1—H1B109.6C14—C15—C16120.2 (3)
S1—C1—H1B109.6C14—C15—H15119.9
H1A—C1—H1B108.1C16—C15—H15119.9
C6—C5—C10119.3 (2)C27—C26—C25120.0 (3)
C6—C5—C1120.7 (2)C27—C26—H26120.0
C10—C5—C1120.0 (2)C25—C26—H26120.0
C12—C11—C16119.2 (2)C15—C14—C13120.2 (3)
C12—C11—C2121.3 (2)C15—C14—H14119.9
C16—C11—C2119.5 (2)C13—C14—H14119.9
C23—C4—S2111.60 (17)C14—C13—C12119.8 (3)
C23—C4—H4A109.3C14—C13—H13120.1
S2—C4—H4A109.3C12—C13—H13120.1
C23—C4—H4B109.3C8—C7—C6120.2 (3)
S2—C4—H4B109.3C8—C7—H7119.9
H4A—C4—H4B108.0C6—C7—H7119.9
C24—C23—C28119.2 (2)C26—C27—C28120.3 (3)
C24—C23—C4120.6 (2)C26—C27—H27119.9
C28—C23—C4120.1 (2)C28—C27—H27119.9
C9—C10—C5120.8 (2)C21—C22—C17120.7 (3)
C9—C10—H10119.6C21—C22—H22119.6
C5—C10—H10119.6C17—C22—H22119.6
C5—C6—C7120.1 (3)C17—C18—C19120.2 (3)
C5—C6—H6119.9C17—C18—H18119.9
C7—C6—H6119.9C19—C18—H18119.9
C17—C3—S2113.95 (18)C21—C20—C19121.6 (3)
C17—C3—H3A108.8C21—C20—H20119.2
S2—C3—H3A108.8C19—C20—H20119.2
C17—C3—H3B108.8C20—C19—C18119.2 (3)
S2—C3—H3B108.8C20—C19—H19120.4
H3A—C3—H3B107.7C18—C19—H19120.4
C11—C12—C13120.4 (3)C20—C21—C22119.3 (3)
C11—C12—H12119.8C20—C21—H21120.4
C13—C12—H12119.8C22—C21—H21120.4
(abmon100) cis-dichlorobis(dibenzyl sulfido-κS)platinum(II) top
Crystal data top
C28H28Cl2PtS2F(000) = 2720
Mr = 694.61Dx = 1.727 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 23700 reflections
a = 28.3057 (8) Åθ = 2.4–32.7°
b = 15.3972 (6) ŵ = 5.62 mm1
c = 12.5488 (5) ÅT = 100 K
β = 102.259 (3)°Plate, pale yellow
V = 5344.4 (3) Å30.30 × 0.19 × 0.10 mm
Z = 8
Data collection top
Oxford Diffraction XCALIBUR3
diffractometer
9026 independent reflections
Radiation source: Sealed tube7633 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.041
ω–scansθmax = 32.7°, θmin = 2.4°
Absorption correction: numerical
(CrysAlis 1.171.29, Oxford Diffraction, 2006)
h = 4240
Tmin = 0.285, Tmax = 0.572k = 2223
23700 measured reflectionsl = 1914
Refinement top
Refinement on F2Primary atom site location: heavy-atom method
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.032Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.081H-atom parameters constrained
S = 1.01 w = 1/[σ2(Fo2) + (0.0556P)2]
where P = (Fo2 + 2Fc2)/3
9026 reflections(Δ/σ)max = 0.003
298 parametersΔρmax = 2.41 e Å3
0 restraintsΔρmin = 2.25 e Å3
Crystal data top
C28H28Cl2PtS2V = 5344.4 (3) Å3
Mr = 694.61Z = 8
Monoclinic, C2/cMo Kα radiation
a = 28.3057 (8) ŵ = 5.62 mm1
b = 15.3972 (6) ÅT = 100 K
c = 12.5488 (5) Å0.30 × 0.19 × 0.10 mm
β = 102.259 (3)°
Data collection top
Oxford Diffraction XCALIBUR3
diffractometer
9026 independent reflections
Absorption correction: numerical
(CrysAlis 1.171.29, Oxford Diffraction, 2006)
7633 reflections with I > 2σ(I)
Tmin = 0.285, Tmax = 0.572Rint = 0.041
23700 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0320 restraints
wR(F2) = 0.081H-atom parameters constrained
S = 1.01Δρmax = 2.41 e Å3
9026 reflectionsΔρmin = 2.25 e Å3
298 parameters
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Pt10.140544 (3)0.855040 (6)0.729602 (7)0.01131 (4)
S10.13752 (2)0.93162 (4)0.57341 (5)0.01183 (11)
S20.14495 (2)0.73216 (4)0.63147 (5)0.01394 (12)
Cl20.14213 (2)0.77512 (4)0.88720 (5)0.01844 (12)
Cl10.12755 (3)0.98057 (4)0.81973 (5)0.01894 (13)
C20.17494 (10)1.02944 (17)0.6023 (2)0.0149 (5)
H2A0.16091.07550.55290.018*
H2B0.17561.04870.67620.018*
C10.07827 (9)0.98290 (17)0.5473 (2)0.0145 (5)
H1A0.07501.01760.60980.017*
H1B0.07501.02120.48470.017*
C50.03916 (9)0.91506 (17)0.5255 (2)0.0147 (5)
C110.22571 (9)1.01229 (17)0.5895 (2)0.0143 (5)
C40.18913 (11)0.65625 (17)0.7088 (2)0.0172 (5)
H4A0.18280.64890.78120.021*
H4B0.18550.60010.67290.021*
C230.23991 (10)0.68759 (17)0.7181 (2)0.0156 (5)
C100.01594 (10)0.89020 (19)0.6081 (2)0.0171 (5)
H100.02590.91350.67760.021*
C60.02470 (11)0.8781 (2)0.4225 (2)0.0203 (5)
H60.04030.89370.36720.024*
C30.08823 (10)0.67837 (19)0.6421 (2)0.0195 (5)
H3A0.08910.66580.71820.023*
H3B0.06160.71800.61670.023*
C120.25615 (10)0.95675 (19)0.6600 (2)0.0198 (5)
H120.24500.92900.71570.024*
C160.24279 (10)1.05329 (18)0.5062 (2)0.0181 (5)
H160.22261.09000.45810.022*
C240.26430 (10)0.72821 (18)0.8134 (2)0.0180 (5)
H240.24810.74060.86880.022*
C170.07891 (10)0.59553 (19)0.5781 (2)0.0188 (5)
C80.03673 (10)0.79529 (18)0.4839 (3)0.0219 (6)
H80.06240.75630.46980.026*
C280.26437 (11)0.67217 (19)0.6343 (2)0.0196 (5)
H280.24820.64650.56980.024*
C250.31285 (11)0.75020 (19)0.8258 (2)0.0204 (5)
H250.32910.77650.88990.024*
C90.02184 (11)0.8313 (2)0.5878 (3)0.0215 (6)
H90.03730.81570.64340.026*
C150.29014 (11)1.0395 (2)0.4948 (3)0.0223 (6)
H150.30151.06780.43990.027*
C260.33703 (11)0.73304 (19)0.7431 (3)0.0220 (6)
H260.36960.74700.75200.026*
C140.32018 (11)0.9840 (2)0.5647 (3)0.0246 (6)
H140.35160.97430.55630.029*
C130.30315 (11)0.9424 (2)0.6477 (3)0.0254 (6)
H130.32330.90500.69500.030*
C70.01286 (11)0.8182 (2)0.4014 (3)0.0241 (6)
H70.02210.79340.33250.029*
C270.31255 (11)0.6949 (2)0.6466 (3)0.0241 (6)
H270.32860.68460.59040.029*
C220.09162 (11)0.51570 (19)0.6292 (3)0.0237 (6)
H220.10640.51400.70280.028*
C180.05660 (11)0.5972 (2)0.4687 (3)0.0241 (6)
H180.04780.65000.43400.029*
C200.05992 (12)0.4411 (2)0.4607 (3)0.0311 (7)
H200.05360.38980.42130.037*
C190.04727 (11)0.5194 (2)0.4104 (3)0.0301 (7)
H190.03240.52070.33690.036*
C210.08211 (12)0.4386 (2)0.5702 (3)0.0294 (7)
H210.09070.38560.60430.035*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pt10.01169 (6)0.01247 (6)0.01037 (5)0.00069 (3)0.00370 (4)0.00013 (3)
S10.0124 (3)0.0124 (3)0.0116 (3)0.0002 (2)0.0044 (2)0.0002 (2)
S20.0150 (3)0.0126 (3)0.0148 (3)0.0010 (2)0.0045 (2)0.0002 (2)
Cl20.0220 (3)0.0212 (3)0.0134 (3)0.0023 (3)0.0066 (2)0.0039 (2)
Cl10.0268 (3)0.0178 (3)0.0137 (3)0.0025 (3)0.0076 (2)0.0027 (2)
C20.0166 (12)0.0114 (11)0.0182 (12)0.0014 (9)0.0069 (9)0.0006 (9)
C10.0160 (12)0.0131 (11)0.0148 (11)0.0013 (9)0.0043 (9)0.0018 (9)
C50.0132 (11)0.0153 (11)0.0157 (11)0.0020 (9)0.0032 (9)0.0019 (9)
C110.0131 (11)0.0129 (11)0.0167 (11)0.0034 (9)0.0029 (9)0.0032 (9)
C40.0160 (13)0.0151 (12)0.0214 (13)0.0024 (10)0.0062 (10)0.0041 (9)
C230.0155 (12)0.0118 (11)0.0195 (12)0.0023 (9)0.0040 (9)0.0021 (9)
C100.0139 (12)0.0207 (13)0.0173 (12)0.0020 (10)0.0045 (9)0.0027 (10)
C60.0189 (13)0.0226 (13)0.0199 (13)0.0019 (11)0.0054 (10)0.0008 (11)
C30.0149 (12)0.0182 (13)0.0266 (14)0.0011 (10)0.0072 (10)0.0057 (11)
C120.0182 (13)0.0209 (13)0.0196 (13)0.0022 (10)0.0025 (10)0.0033 (10)
C160.0150 (12)0.0207 (13)0.0188 (12)0.0000 (10)0.0046 (10)0.0026 (10)
C240.0200 (13)0.0183 (12)0.0161 (12)0.0026 (10)0.0046 (10)0.0028 (10)
C170.0138 (12)0.0177 (12)0.0255 (14)0.0008 (10)0.0056 (10)0.0023 (10)
C80.0167 (13)0.0162 (13)0.0322 (16)0.0017 (10)0.0038 (11)0.0006 (11)
C280.0211 (14)0.0197 (13)0.0184 (13)0.0012 (11)0.0053 (10)0.0030 (10)
C250.0209 (13)0.0206 (13)0.0171 (12)0.0004 (11)0.0019 (10)0.0029 (10)
C90.0179 (13)0.0232 (13)0.0251 (14)0.0024 (11)0.0083 (11)0.0080 (11)
C150.0177 (13)0.0272 (15)0.0242 (14)0.0047 (11)0.0094 (11)0.0027 (11)
C260.0195 (13)0.0187 (13)0.0282 (15)0.0022 (11)0.0062 (11)0.0043 (11)
C140.0138 (13)0.0237 (14)0.0366 (17)0.0006 (11)0.0063 (11)0.0069 (12)
C130.0157 (13)0.0200 (14)0.0374 (17)0.0010 (11)0.0013 (12)0.0045 (12)
C70.0240 (15)0.0228 (15)0.0245 (14)0.0009 (12)0.0031 (11)0.0059 (12)
C270.0212 (14)0.0237 (14)0.0309 (16)0.0014 (12)0.0134 (12)0.0029 (12)
C220.0229 (14)0.0203 (13)0.0276 (15)0.0047 (11)0.0047 (12)0.0007 (11)
C180.0177 (13)0.0258 (15)0.0272 (15)0.0034 (12)0.0011 (11)0.0013 (12)
C200.0256 (16)0.0282 (16)0.0401 (19)0.0083 (13)0.0080 (14)0.0134 (14)
C190.0165 (14)0.0429 (19)0.0290 (16)0.0027 (14)0.0004 (12)0.0114 (14)
C210.0287 (16)0.0171 (14)0.0422 (19)0.0026 (12)0.0072 (14)0.0011 (13)
Geometric parameters (Å, º) top
Pt1—S12.2733 (6)C16—C151.394 (4)
Pt1—S22.2753 (6)C16—H160.9300
Pt1—Cl12.3080 (6)C24—C251.392 (4)
Pt1—Cl22.3216 (6)C24—H240.9300
S1—C11.819 (3)C17—C181.384 (4)
S1—C21.833 (3)C17—C221.398 (4)
S2—C41.832 (3)C8—C71.397 (4)
S2—C31.836 (3)C8—C91.397 (4)
C2—C111.503 (4)C8—H80.9300
C2—H2A0.9700C28—C271.384 (4)
C2—H2B0.9700C28—H280.9300
C1—C51.504 (4)C25—C261.385 (4)
C1—H1A0.9700C25—H250.9300
C1—H1B0.9700C9—H90.9300
C5—C61.392 (4)C15—C141.381 (4)
C5—C101.393 (4)C15—H150.9300
C11—C121.390 (4)C26—C271.391 (4)
C11—C161.393 (4)C26—H260.9300
C4—C231.497 (4)C14—C131.393 (5)
C4—H4A0.9700C14—H140.9300
C4—H4B0.9700C13—H130.9300
C23—C241.396 (4)C7—H70.9300
C23—C281.396 (4)C27—H270.9300
C10—C91.384 (4)C22—C211.395 (4)
C10—H100.9300C22—H220.9300
C6—C71.390 (4)C18—C191.400 (5)
C6—H60.9300C18—H180.9300
C3—C171.501 (4)C20—C191.372 (5)
C3—H3A0.9700C20—C211.384 (5)
C3—H3B0.9700C20—H200.9300
C12—C131.389 (4)C19—H190.9300
C12—H120.9300C21—H210.9300
S1—Pt1—S287.77 (2)C11—C16—C15120.2 (3)
S1—Pt1—Cl190.42 (2)C11—C16—H16119.9
S2—Pt1—Cl1173.90 (2)C15—C16—H16119.9
S1—Pt1—Cl2178.73 (2)C25—C24—C23120.1 (3)
S2—Pt1—Cl291.54 (2)C25—C24—H24119.9
Cl1—Pt1—Cl290.16 (2)C23—C24—H24119.9
C1—S1—C298.68 (12)C18—C17—C22119.4 (3)
C1—S1—Pt1104.19 (9)C18—C17—C3120.4 (3)
C2—S1—Pt1109.95 (9)C22—C17—C3120.2 (3)
C4—S2—C3100.54 (13)C7—C8—C9119.6 (3)
C4—S2—Pt1110.71 (10)C7—C8—H8120.2
C3—S2—Pt1100.75 (9)C9—C8—H8120.2
C11—C2—S1111.10 (18)C27—C28—C23120.5 (3)
C11—C2—H2A109.4C27—C28—H28119.8
S1—C2—H2A109.4C23—C28—H28119.8
C11—C2—H2B109.4C26—C25—C24120.2 (3)
S1—C2—H2B109.4C26—C25—H25119.9
H2A—C2—H2B108.0C24—C25—H25119.9
C5—C1—S1110.25 (18)C10—C9—C8120.0 (3)
C5—C1—H1A109.6C10—C9—H9120.0
S1—C1—H1A109.6C8—C9—H9120.0
C5—C1—H1B109.6C14—C15—C16120.3 (3)
S1—C1—H1B109.6C14—C15—H15119.8
H1A—C1—H1B108.1C16—C15—H15119.8
C6—C5—C10119.1 (3)C25—C26—C27119.9 (3)
C6—C5—C1120.8 (2)C25—C26—H26120.0
C10—C5—C1120.1 (2)C27—C26—H26120.0
C12—C11—C16119.3 (3)C15—C14—C13119.7 (3)
C12—C11—C2121.2 (2)C15—C14—H14120.2
C16—C11—C2119.5 (2)C13—C14—H14120.2
C23—C4—S2111.84 (18)C12—C13—C14120.1 (3)
C23—C4—H4A109.2C12—C13—H13119.9
S2—C4—H4A109.2C14—C13—H13119.9
C23—C4—H4B109.2C6—C7—C8119.8 (3)
S2—C4—H4B109.2C6—C7—H7120.1
H4A—C4—H4B107.9C8—C7—H7120.1
C24—C23—C28119.2 (3)C28—C27—C26120.0 (3)
C24—C23—C4120.2 (2)C28—C27—H27120.0
C28—C23—C4120.5 (3)C26—C27—H27120.0
C9—C10—C5120.8 (3)C21—C22—C17120.1 (3)
C9—C10—H10119.6C21—C22—H22119.9
C5—C10—H10119.6C17—C22—H22119.9
C7—C6—C5120.7 (3)C17—C18—C19119.9 (3)
C7—C6—H6119.7C17—C18—H18120.1
C5—C6—H6119.7C19—C18—H18120.1
C17—C3—S2113.68 (19)C19—C20—C21120.0 (3)
C17—C3—H3A108.8C19—C20—H20120.0
S2—C3—H3A108.8C21—C20—H20120.0
C17—C3—H3B108.8C20—C19—C18120.7 (3)
S2—C3—H3B108.8C20—C19—H19119.7
H3A—C3—H3B107.7C18—C19—H19119.7
C13—C12—C11120.4 (3)C20—C21—C22120.0 (3)
C13—C12—H12119.8C20—C21—H21120.0
C11—C12—H12119.8C22—C21—H21120.0

Experimental details

(abtri295)(abtri250)(abtri200)(abtri150)
Crystal data
Chemical formulaC28H28Cl2PtS2C28H28Cl2PtS2C28H28Cl2PtS2C28H28Cl2PtS2
Mr694.61694.61694.61694.61
Crystal system, space groupTriclinic, P1Triclinic, P1Triclinic, P1Triclinic, P1
Temperature (K)295250200150
a, b, c (Å)8.3661 (5), 12.2534 (6), 15.8692 (8)8.3411 (7), 12.2228 (11), 15.8547 (19)8.2930 (5), 12.1730 (8), 15.7892 (14)8.2603 (4), 12.1587 (7), 15.7688 (10)
α, β, γ (°)69.052 (5), 89.258 (4), 71.378 (5)69.022 (10), 89.222 (8), 71.433 (8)68.837 (7), 89.261 (6), 71.456 (6)68.644 (5), 89.262 (5), 71.368 (5)
V3)1430.29 (15)1421.5 (3)1399.9 (2)1388.04 (14)
Z2222
Radiation typeMo KαMo KαMo KαMo Kα
µ (mm1)5.255.295.375.41
Crystal size (mm)0.28 × 0.19 × 0.130.28 × 0.19 × 0.130.28 × 0.19 × 0.130.28 × 0.19 × 0.13
Data collection
DiffractometerOxford Diffraction XCALIBUR3
diffractometer
Oxford Diffraction XCALIBUR3
diffractometer
Oxford Diffraction XCALIBUR3
diffractometer
Oxford Diffraction XCALIBUR3
diffractometer
Absorption correctionNumerical
(CrysAlis 1.171.29, Oxford Diffraction, 2006)
Numerical
(CrysAlis 1.171.29, Oxford Diffraction, 2006)
Numerical
(CrysAlis 1.171.29, Oxford Diffraction, 2006)
Numerical
(CrysAlis 1.171.29, Oxford Diffraction, 2006)
Tmin, Tmax0.304, 0.5690.302, 0.5660.301, 0.5620.299, 0.560
No. of measured, independent and
observed [I > 2σ(I)] reflections
14109, 9122, 7325 12940, 8515, 6931 13148, 8659, 7523 13680, 8761, 7902
Rint0.0240.0430.0450.017
(sin θ/λ)max1)0.7600.7580.7610.761
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.036, 0.102, 0.99 0.035, 0.089, 1.01 0.034, 0.088, 1.02 0.020, 0.052, 0.98
No. of reflections9122851586598761
No. of parameters360372318336
No. of restraints72723630
H-atom treatmentH-atom parameters constrainedH-atom parameters constrainedH-atom parameters constrainedH-atom parameters constrained
Δρmax, Δρmin (e Å3)2.23, 1.882.15, 1.522.83, 1.882.13, 0.85


(tri100)(abmon295)(abmon250)(abmon200)
Crystal data
Chemical formulaC28H28Cl2PtS2C28H28Cl2PtS2C28H28Cl2PtS2C28H28Cl2PtS2
Mr694.61694.61694.61694.61
Crystal system, space groupTriclinic, P1Monoclinic, C2/cMonoclinic, C2/cMonoclinic, C2/c
Temperature (K)100295250200
a, b, c (Å)8.2487 (3), 12.1346 (6), 15.7583 (10)28.6839 (11), 15.5752 (6), 12.7019 (5)28.5503 (10), 15.5016 (6), 12.6508 (5)28.4657 (9), 15.4653 (6), 12.6114 (5)
α, β, γ (°)68.528 (6), 89.499 (4), 71.565 (4)90, 102.584 (3), 9090, 102.560 (3), 9090, 102.499 (3), 90
V3)1382.26 (14)5538.3 (4)5464.9 (4)5420.3 (4)
Z2888
Radiation typeMo KαMo KαMo KαMo Kα
µ (mm1)5.445.435.505.54
Crystal size (mm)0.28 × 0.19 × 0.130.30 × 0.19 × 0.100.30 × 0.19 × 0.100.30 × 0.19 × 0.10
Data collection
DiffractometerOxford Diffraction XCALIBUR3
diffractometer
Oxford Diffraction XCALIBUR3
diffractometer
Oxford Diffraction XCALIBUR3
diffractometer
Oxford Diffraction XCALIBUR3
diffractometer
Absorption correctionNumerical
(CrysAlis 1.171.29, Oxford Diffraction, 2006)
Numerical
(CrysAlis 1.171.29, Oxford Diffraction, 2006)
Numerical
(CrysAlis 1.171.29, Oxford Diffraction, 2006)
Numerical
(CrysAlis 1.171.29, Oxford Diffraction, 2006)
Tmin, Tmax0.297, 0.5570.297, 0.5810.297, 0.5790.298, 0.578
No. of measured, independent and
observed [I > 2σ(I)] reflections
13506, 8697, 7959 23942, 9449, 6667 24554, 9148, 6689 24317, 9100, 7099
Rint0.0250.0600.0360.038
(sin θ/λ)max1)0.7620.7610.7590.761
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.021, 0.055, 1.04 0.046, 0.126, 1.00 0.031, 0.079, 0.99 0.030, 0.078, 1.01
No. of reflections8697944991489100
No. of parameters396298298298
No. of restraints18000
H-atom treatmentH-atom parameters constrainedH-atom parameters constrainedH-atom parameters constrainedH-atom parameters constrained
Δρmax, Δρmin (e Å3)2.43, 1.052.15, 2.342.00, 1.542.37, 1.39


(abmon150)(abmon100)
Crystal data
Chemical formulaC28H28Cl2PtS2C28H28Cl2PtS2
Mr694.61694.61
Crystal system, space groupMonoclinic, C2/cMonoclinic, C2/c
Temperature (K)150100
a, b, c (Å)28.3708 (9), 15.4372 (6), 12.5812 (5)28.3057 (8), 15.3972 (6), 12.5488 (5)
α, β, γ (°)90, 102.432 (3), 9090, 102.259 (3), 90
V3)5380.9 (3)5344.4 (3)
Z88
Radiation typeMo KαMo Kα
µ (mm1)5.585.62
Crystal size (mm)0.30 × 0.19 × 0.100.30 × 0.19 × 0.10
Data collection
DiffractometerOxford Diffraction XCALIBUR3
diffractometer
Oxford Diffraction XCALIBUR3
diffractometer
Absorption correctionNumerical
(CrysAlis 1.171.29, Oxford Diffraction, 2006)
Numerical
(CrysAlis 1.171.29, Oxford Diffraction, 2006)
Tmin, Tmax0.296, 0.5730.285, 0.572
No. of measured, independent and
observed [I > 2σ(I)] reflections
24840, 9119, 7490 23700, 9026, 7633
Rint0.0310.041
(sin θ/λ)max1)0.7620.761
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.026, 0.065, 1.06 0.032, 0.081, 1.01
No. of reflections91199026
No. of parameters298298
No. of restraints00
H-atom treatmentH-atom parameters constrainedH-atom parameters constrained
Δρmax, Δρmin (e Å3)2.06, 1.612.41, 2.25

Computer programs: CrysAlis 1.171.29 (Oxford Diffraction, 2006), SHELXTL 5.1 (Sheldrick, 1998), DIAMOND (Brandenburg, 2000), Mercury (Bruno et al., 2002, enCIFer version 1.1 (CCDC, 2004).

 

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