trans-Di-μ-chloro-bis­[(di­methyl sulfoxide-κS)­phenyl­platinum(II)]

The title compound, [Pt₂Cl₂(C₆H₅)₂(C₂H₆OS)₂] or [Pt(μ-Cl)Ph(dmso)]₂ (dmso is di­methyl sulfoxide), is a dimer with a pseudo square-planar coordination geometry around the Pt atoms, with two bridging Cl ligands creating a four-membered ring at the centre of the dimer. The complex is centrosymmetric, thus necessitating a trans configuration, with one dmso and one phenyl ligand coordinated to each Pt atom. The two Pt—Cl, the Pt—S and the Pt—C distances are 2.366 (2), 2.475 (2), 2.192 (2) and 1.997 (7) Å, respectively.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.014 Å
• R factor = 0.047
• wR factor = 0.120
• Data-to-parameter ratio = 29.1

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



REFLT_03
         From the CIF: _diffrn_reflns_theta_max           31.58
         From the CIF: _reflns_number_total               3170
         TEST2: Reflns within _diffrn_reflns_theta_max
         Count of symmetry unique reflns         3492
         Completeness (_total/calc)             90.78%
          Alert C: < 95% complete

PLAT_712  Alert C ANGLE   Unknown or Inconsistent Label ........       CC14
                           CC14   C15    H15

General Notes



FORMU_01  There is a discrepancy between the atom counts in the
          _chemical_formula_sum and _chemical_formula_moiety. This is
          usually due to the moiety formula being in the wrong format.
          Atom count from _chemical_formula_sum:   C16 H22 Cl2 O2 Pt2 S2
          Atom count from _chemical_formula_moiety:

ABSTM_02  When printed, the submitted absorption T values will be replaced
          by the scaled T values. Since the ratio of scaled T's is
          identical to the ratio of reported T values, the scaling does
          not imply a change to the absorption corrections used in the
          study.
          Ratio of Tmax expected/reported      1.211
          Tmax scaled      0.435 Tmin scaled      0.176


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 2 Alert Level C = Please check

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Computing details

Data collection: SMART (Bruker, 1995); cell refinement: SAINT (Bruker, 1995); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 1999); software used to prepare material for publication: SHELXL97.

trans-Di-µ-chloro-bis[(dimethyl sulfoxideκO)phenylplatinum(II)]

Crystal data

[Pt2Cl2(C6H5)2(C2H6OS)2]	Z = 1
Mr = 771.54	F(000) = 356
Triclinic, P1	Dx = 2.461 Mg m^−3
a = 5.9625 (12) Å	Mo Kα radiation, λ = 0.71073 Å
b = 8.0026 (16) Å	Cell parameters from 3272 reflections
c = 11.388 (2) Å	θ = 2.6–30.1°
α = 99.24 (3)°	µ = 13.89 mm^−1
β = 102.01 (3)°	T = 293 K
γ = 94.91 (3)°	Plate, white
V = 520.59 (18) Å^3	0.14 × 0.10 × 0.06 mm

Data collection

Bruker SMART CCD diffractometer	3170 independent reflections
Radiation source: rotating anode	2621 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.053
Detector resolution: 512 pixels mm^-1	θmax = 31.6°, θmin = 1.9°
ω scans	h = −8→8
Absorption correction: empirical (using intensity measurements) (SADABS; Sheldrick, 1996)	k = −11→11
Tmin = 0.145, Tmax = 0.359	l = −16→15
6421 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.047	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.120	H-atom parameters constrained
S = 1.00	w = 1/[σ^2(Fo^2) + (0.0771P)^2] where P = (Fo^2 + 2Fc^2)/3
3170 reflections	(Δ/σ)max = 0.001
109 parameters	Δρmax = 3.63 e Å^−3
0 restraints	Δρmin = −2.58 e Å^−3

Special details

Experimental. Data was collected with a SMART CCD system using ω-scan, -0.25° and 60 s per frame. The detector distance was set to 4.0 cm. The data have a completeness of more then 99% out to θ=28.5°. The structure was solved by direct methods and refined by full matrix least squares methods.

Scattering factors, dispersion corrections and absorption coefficients were taken from International Tables for Crystallography, Vol. C. (1992), tables 6.1.1.4, 4.2.6.8 and 4.2.4.2 respectively. The crystallographic raw data frames were integrated, the reflections reduced and corrections were applied for Lorentz and polarization effects.

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 (Ų)

	x	y	z	Uiso*/Ueq
Pt1	−0.11587 (5)	0.55821 (3)	0.63114 (3)	0.02870 (11)
Cl1	−0.1138 (4)	0.3042 (2)	0.4928 (2)	0.0402 (5)
S1	−0.1308 (4)	0.8007 (3)	0.7485 (2)	0.0375 (4)
O1	0.0865 (14)	0.8859 (10)	0.8282 (8)	0.064 (2)
C1	−0.344 (3)	0.7931 (14)	0.8371 (14)	0.086 (5)
H1A	−0.3052	0.7193	0.8950	0.128*
H1B	−0.4924	0.7501	0.7842	0.128*
H1C	−0.3498	0.9057	0.8798	0.128*
C2	−0.240 (2)	0.9417 (12)	0.6515 (10)	0.053 (3)
H2A	−0.1388	0.9585	0.5981	0.080*
H2B	−0.2504	1.0494	0.7002	0.080*
H2C	−0.3912	0.8937	0.6039	0.080*
C11	−0.2856 (13)	0.4254 (9)	0.7268 (7)	0.0289 (15)
C12	−0.5159 (15)	0.3583 (12)	0.6814 (9)	0.0412 (19)
H12	−0.5937	0.3760	0.6055	0.049*
C13	−0.630 (2)	0.2648 (14)	0.7488 (11)	0.055 (3)
H13	−0.7856	0.2227	0.7188	0.066*
C14	−0.516 (2)	0.2344 (12)	0.8592 (10)	0.056 (3)
H14	−0.5936	0.1684	0.9020	0.068*
C15	−0.294 (2)	0.2979 (12)	0.9068 (9)	0.052 (3)
H15	−0.2195	0.2793	0.9831	0.062*
C16	−0.1762 (17)	0.3921 (11)	0.8405 (8)	0.0402 (19)
H16	−0.0213	0.4339	0.8724	0.048*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Pt1	0.02807 (17)	0.02633 (15)	0.03420 (18)	0.00095 (10)	0.01042 (11)	0.00972 (11)
Cl1	0.0492 (12)	0.0282 (8)	0.0473 (12)	−0.0029 (8)	0.0227 (10)	0.0079 (8)
S1	0.0460 (12)	0.0296 (9)	0.0393 (11)	0.0033 (8)	0.0141 (9)	0.0081 (8)
O1	0.056 (5)	0.053 (4)	0.065 (5)	−0.003 (3)	−0.006 (4)	−0.007 (4)
C1	0.139 (14)	0.040 (5)	0.107 (11)	0.011 (7)	0.102 (11)	0.005 (6)
C2	0.079 (8)	0.034 (4)	0.053 (6)	0.017 (5)	0.019 (5)	0.017 (4)
C11	0.027 (4)	0.029 (3)	0.034 (4)	0.002 (3)	0.013 (3)	0.010 (3)
C12	0.028 (4)	0.051 (5)	0.045 (5)	−0.003 (3)	0.007 (3)	0.015 (4)
C13	0.048 (6)	0.057 (6)	0.068 (7)	−0.003 (5)	0.032 (5)	0.015 (5)
C14	0.085 (8)	0.040 (4)	0.048 (6)	−0.017 (5)	0.030 (6)	0.013 (4)
C15	0.080 (8)	0.045 (5)	0.032 (5)	−0.003 (5)	0.015 (5)	0.013 (4)
C16	0.050 (5)	0.037 (4)	0.032 (4)	−0.006 (4)	0.006 (4)	0.010 (3)

Geometric parameters (Å, º)

Pt1—C11	1.997 (7)	C15—C16	1.395 (13)
Pt1—S1	2.192 (2)	C1—H1A	0.9600
Pt1—Cl1	2.366 (2)	C1—H1B	0.9600
Pt1—Cl1^i	2.475 (2)	C1—H1C	0.9600
Cl1—Pt1^i	2.475 (2)	C2—H2A	0.9600
S1—O1	1.459 (8)	C2—H2B	0.9600
S1—C2	1.773 (10)	C2—H2C	0.9600
S1—C1	1.784 (11)	C12—H12	0.9300
C11—C12	1.389 (12)	C13—H13	0.9300
C11—C16	1.400 (12)	C14—H14	0.9300
C12—C13	1.390 (13)	C15—H15	0.9300
C13—C14	1.369 (17)	C16—H16	0.9300
C14—C15	1.343 (17)
C11—Pt1—S1	92.2 (2)	S1—C1—H1B	109.5
C11—Pt1—Cl1	89.9 (2)	H1A—C1—H1B	109.5
S1—Pt1—Cl1	175.98 (8)	S1—C1—H1C	109.5
C11—Pt1—Cl1^i	174.0 (2)	H1A—C1—H1C	109.5
S1—Pt1—Cl1^i	93.10 (8)	H1B—C1—H1C	109.5
Cl1—Pt1—Cl1^i	85.02 (7)	S1—C2—H2A	109.5
Pt1—Cl1—Pt1^i	94.98 (7)	S1—C2—H2B	109.5
O1—S1—C2	107.7 (5)	H2A—C2—H2B	109.5
O1—S1—C1	108.5 (7)	S1—C2—H2C	109.5
C2—S1—C1	100.6 (7)	H2A—C2—H2C	109.5
O1—S1—Pt1	116.7 (4)	H2B—C2—H2C	109.5
C2—S1—Pt1	107.3 (4)	C11—C12—H12	119.9
C1—S1—Pt1	114.6 (4)	C13—C12—H12	119.9
C12—C11—C16	117.4 (7)	C14—C13—H13	119.8
C12—C11—Pt1	121.1 (6)	C12—C13—H13	119.8
C16—C11—Pt1	121.5 (6)	C15—C14—H14	119.4
C11—C12—C13	120.2 (9)	C13—C14—H14	119.4
C14—C13—C12	120.4 (10)	CC14—C15—H15	120.4
C15—C14—C13	121.3 (9)	C16—C15—H15	120.4
C14—C15—C16	119.1 (9)	C15—C16—H16	119.2
C15—C16—C11	121.6 (9)	C11—C16—H16	119.2
S1—C1—H1A	109.5

Symmetry code: (i) −x, −y+1, −z+1.