cis-trans-Tetra­chloro­bis(dimethyl sulfide-κS)tin

The mol­ecule of the title compound, [SnCl₄(C₂H₆S)₂], is located on a centre of inversion with a half-mol­ecule in the asymmetric unit. The Sn atom shows a quadratic bipyramidal coordination.

Key indicators

• Single-crystal X-ray study
• T = 173 K
• Mean [sigma](S-C)= 0.002 Å
• R factor = 0.018
• wR factor = 0.041
• Data-to-parameter ratio = 32.7

checkCIF/PLATON results

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Computing details

Data collection: X-AREA (Stoe & Cie, 2001); cell refinement: X-AREA; data reduction: X-AREA; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL-Plus (Sheldrick, 1991); software used to prepare material for publication: SHELXL97.

cis-trans-Tetrachlorobis(dimethyl sulfide-κS)tin

Crystal data

[SnCl4(C2H6S)2]	F(000) = 372
Mr = 384.75	Dx = 2.021 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 19113 reflections
a = 6.6711 (5) Å	θ = 3.5–29.9°
b = 12.2317 (8) Å	µ = 3.14 mm^−1
c = 8.1051 (6) Å	T = 173 K
β = 107.068 (6)°	Block, colourless
V = 632.24 (8) Å^3	0.10 × 0.07 × 0.04 mm
Z = 2

Data collection

Stoe IPDS-II two-circle diffractometer	1798 independent reflections
Radiation source: fine-focus sealed tube	1673 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.040
ω scans	θmax = 29.7°, θmin = 3.5°
Absorption correction: multi-scan (MULABS; Spek, 2003; Blessing, 1995)	h = −9→9
Tmin = 0.744, Tmax = 0.885	k = −17→17
15669 measured reflections	l = −11→11

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.018	H-atom parameters constrained
wR(F^2) = 0.042	w = 1/[σ^2(Fo^2) + (0.0222P)^2 + 0.192P] where P = (Fo^2 + 2Fc^2)/3
S = 1.13	(Δ/σ)max = 0.001
1798 reflections	Δρmax = 0.45 e Å^−3
55 parameters	Δρmin = −0.48 e Å^−3
0 restraints	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0191 (10)

Special details

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
Sn1	0.5000	0.5000	0.5000	0.01393 (6)
S1	0.67913 (6)	0.33949 (3)	0.38198 (5)	0.01780 (9)
C1	0.6112 (3)	0.36579 (15)	0.1524 (2)	0.0247 (3)
H1A	0.6297	0.2988	0.0922	0.037*
H1B	0.7025	0.4232	0.1304	0.037*
H1C	0.4647	0.3896	0.1104	0.037*
C2	0.5112 (3)	0.22317 (14)	0.3818 (3)	0.0269 (4)
H2A	0.3642	0.2450	0.3343	0.040*
H2B	0.5355	0.1969	0.5003	0.040*
H2C	0.5432	0.1647	0.3109	0.040*
Cl1	0.83790 (7)	0.54782 (4)	0.69638 (6)	0.02571 (10)
Cl2	0.55818 (7)	0.62356 (3)	0.28625 (5)	0.02521 (10)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Sn1	0.01479 (8)	0.01384 (8)	0.01297 (8)	−0.00220 (5)	0.00379 (5)	0.00039 (5)
S1	0.01818 (17)	0.01753 (17)	0.01754 (17)	0.00060 (13)	0.00502 (13)	−0.00041 (13)
C1	0.0306 (9)	0.0275 (8)	0.0170 (7)	0.0036 (7)	0.0086 (6)	−0.0001 (6)
C2	0.0323 (9)	0.0165 (7)	0.0341 (9)	−0.0037 (6)	0.0132 (7)	−0.0019 (6)
Cl1	0.01714 (17)	0.0261 (2)	0.0292 (2)	−0.00181 (14)	−0.00058 (14)	−0.00653 (15)
Cl2	0.0368 (2)	0.02065 (18)	0.02193 (19)	−0.00288 (16)	0.01445 (16)	0.00460 (14)

Geometric parameters (Å, º)

Sn1—Cl2	2.4147 (4)	S1—C2	1.8105 (18)
Sn1—Cl2^i	2.4147 (4)	C1—H1A	0.9800
Sn1—Cl1^i	2.4188 (5)	C1—H1B	0.9800
Sn1—Cl1	2.4188 (5)	C1—H1C	0.9800
Sn1—S1	2.6208 (4)	C2—H2A	0.9800
Sn1—S1^i	2.6208 (4)	C2—H2B	0.9800
S1—C1	1.8099 (18)	C2—H2C	0.9800
Cl2—Sn1—Cl2^i	180.0	C1—S1—C2	99.84 (9)
Cl2—Sn1—Cl1^i	89.669 (17)	C1—S1—Sn1	103.81 (6)
Cl2^i—Sn1—Cl1^i	90.331 (17)	C2—S1—Sn1	103.93 (6)
Cl2—Sn1—Cl1	90.332 (17)	S1—C1—H1A	109.5
Cl2^i—Sn1—Cl1	89.668 (17)	S1—C1—H1B	109.5
Cl1^i—Sn1—Cl1	180.0	H1A—C1—H1B	109.5
Cl2—Sn1—S1	91.174 (14)	S1—C1—H1C	109.5
Cl2^i—Sn1—S1	88.826 (14)	H1A—C1—H1C	109.5
Cl1^i—Sn1—S1	90.879 (14)	H1B—C1—H1C	109.5
Cl1—Sn1—S1	89.120 (14)	S1—C2—H2A	109.5
Cl2—Sn1—S1^i	88.826 (15)	S1—C2—H2B	109.5
Cl2^i—Sn1—S1^i	91.175 (14)	H2A—C2—H2B	109.5
Cl1^i—Sn1—S1^i	89.121 (14)	S1—C2—H2C	109.5
Cl1—Sn1—S1^i	90.880 (14)	H2A—C2—H2C	109.5
S1—Sn1—S1^i	180.0	H2B—C2—H2C	109.5
Cl2—Sn1—S1—C1	−33.54 (7)	Cl2—Sn1—S1—C2	−137.56 (7)
Cl2^i—Sn1—S1—C1	146.46 (7)	Cl2^i—Sn1—S1—C2	42.44 (7)
Cl1^i—Sn1—S1—C1	56.15 (7)	Cl1^i—Sn1—S1—C2	−47.87 (7)
Cl1—Sn1—S1—C1	−123.85 (7)	Cl1—Sn1—S1—C2	132.13 (7)

Symmetry code: (i) −x+1, −y+1, −z+1.