Di-μ-iodo-bis{[methyl­tris­(methyl­thio­methyl)­silane-κ²S,S′]copper(I)}

The mol­ecule of the title compound, [Cu₂I₂(C₇H₁₈S₃Si)₂], is dimeric. It lies on an inversion center and contains roughly tetrahedral copper centers surrounded by two thio­ether groups and two bridging iodo ligands. The Cu...Cu separation, 2.862 (2) Å, is indicative of a weak interaction between the two metal atoms and is not unusual for this type of compound.

Key indicators

• Single-crystal X-ray study
• T = 173 K
• Mean [sigma](Si-C) = 0.008 Å
• R factor = 0.042
• wR factor = 0.090
• Data-to-parameter ratio = 20.6

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry

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Computing details

Data collection: SMART (Bruker, 2001); cell refinement: SMART; data reduction: SAINT (Bruker, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2001); software used to prepare material for publication: SHELXTL.

Di-µ-iodo-bis{[methyltris(methylthiomethyl)silane-κ²S,S']copper(I)}

Crystal data

[Cu2I2(C7H18S3Si)2]	F(000) = 816
Mr = 833.85	Dx = 1.813 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 540 reflections
a = 9.3372 (1) Å	θ = 2–25°
b = 12.8346 (3) Å	µ = 3.90 mm^−1
c = 13.0991 (3) Å	T = 173 K
β = 103.316 (1)°	Block, colorless
V = 1527.58 (5) Å^3	0.20 × 0.10 × 0.08 mm
Z = 2

Data collection

Bruker SMART CCD area-detector diffractometer	2641 independent reflections
Radiation source: fine-focus sealed tube	2191 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.032
φ and ω scans	θmax = 25.0°, θmin = 2.2°
Absorption correction: multi-scan (SADABS; Bruker, 2001)	h = −10→11
Tmin = 0.509, Tmax = 0.745	k = −15→14
5836 measured reflections	l = −15→14

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)] = 0.042	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.090	H-atom parameters constrained
S = 1.28	w = 1/[σ^2(Fo^2) + (0.0168P)^2 + 4.7233P] where P = (Fo^2 + 2Fc^2)/3
2641 reflections	(Δ/σ)max = 0.006
128 parameters	Δρmax = 0.48 e Å^−3
0 restraints	Δρmin = −0.48 e Å^−3

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	Occ. (<1)
I1	0.70143 (5)	0.42962 (4)	0.59848 (3)	0.04578 (15)
Cu1	0.45075 (9)	0.51598 (7)	0.59455 (7)	0.0500 (2)
S1	0.48949 (19)	0.66936 (15)	0.69104 (14)	0.0502 (4)
S2	0.2840 (2)	0.42532 (15)	0.66557 (14)	0.0530 (4)
S3	0.1436 (11)	0.547 (4)	0.9347 (13)	0.101 (7)	0.75 (10)
S3A	0.161 (5)	0.501 (4)	0.925 (2)	0.067 (9)	0.25 (10)
Si1	0.1804 (2)	0.63739 (18)	0.73139 (15)	0.0509 (5)
C1	0.3058 (7)	0.7208 (5)	0.6733 (5)	0.0496 (17)
H1A	0.2627	0.7289	0.5972	0.059*
H1B	0.3114	0.7909	0.7056	0.059*
C2	0.5673 (8)	0.7572 (6)	0.6115 (6)	0.062 (2)
H2A	0.5871	0.8245	0.6473	0.094*
H2B	0.4978	0.7669	0.5437	0.094*
H2C	0.6595	0.7280	0.6003	0.094*
C3	0.1329 (7)	0.5156 (6)	0.6507 (6)	0.0543 (19)
H3A	0.0494	0.4804	0.6713	0.065*
H3B	0.1004	0.5352	0.5758	0.065*
C4	0.2050 (10)	0.3259 (7)	0.5734 (7)	0.076 (3)
H4A	0.1332	0.2858	0.6012	0.114*
H4B	0.2829	0.2794	0.5617	0.114*
H4C	0.1557	0.3584	0.5068	0.114*
C5	0.2716 (8)	0.6007 (7)	0.8689 (5)	0.058 (2)
H5A	0.3504	0.5493	0.8681	0.070*
H5B	0.3175	0.6632	0.9072	0.070*
C6	0.2613 (12)	0.4897 (8)	1.0499 (8)	0.092 (3)
H6A	0.2011	0.4525	1.0902	0.139*
H6B	0.3172	0.5448	1.0934	0.139*
H6C	0.3297	0.4408	1.0286	0.139*
C7	0.0083 (8)	0.7115 (7)	0.7247 (7)	0.074 (3)
H7A	0.0306	0.7756	0.7660	0.112*
H7B	−0.0606	0.6689	0.7529	0.112*
H7C	−0.0361	0.7294	0.6515	0.112*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I1	0.0369 (2)	0.0561 (3)	0.0443 (2)	0.0061 (2)	0.00924 (17)	0.0066 (2)
Cu1	0.0418 (5)	0.0545 (5)	0.0551 (5)	0.0034 (4)	0.0144 (4)	−0.0014 (4)
S1	0.0426 (9)	0.0619 (12)	0.0460 (10)	−0.0022 (8)	0.0100 (8)	−0.0092 (9)
S2	0.0582 (11)	0.0580 (11)	0.0462 (10)	0.0003 (9)	0.0190 (8)	0.0041 (9)
S3	0.074 (3)	0.16 (2)	0.079 (4)	−0.011 (6)	0.038 (3)	0.027 (7)
S3A	0.068 (11)	0.077 (19)	0.058 (8)	−0.015 (8)	0.018 (7)	−0.001 (8)
Si1	0.0398 (10)	0.0707 (14)	0.0449 (11)	0.0001 (9)	0.0152 (8)	−0.0138 (10)
C1	0.052 (4)	0.052 (4)	0.047 (4)	0.006 (3)	0.015 (3)	−0.012 (3)
C2	0.056 (5)	0.071 (5)	0.062 (5)	−0.018 (4)	0.017 (4)	−0.012 (4)
C3	0.037 (4)	0.077 (5)	0.051 (4)	−0.008 (3)	0.015 (3)	−0.014 (4)
C4	0.097 (7)	0.061 (5)	0.079 (6)	−0.012 (5)	0.040 (5)	−0.011 (4)
C5	0.051 (4)	0.079 (6)	0.047 (4)	−0.006 (4)	0.015 (3)	−0.011 (4)
C6	0.109 (8)	0.094 (7)	0.084 (7)	−0.011 (6)	0.041 (6)	0.004 (6)
C7	0.050 (4)	0.101 (7)	0.074 (6)	0.012 (5)	0.016 (4)	−0.023 (5)

Geometric parameters (Å, º)

I1—Cu1	2.5796 (9)	C1—H1A	0.990
I1—Cu1^i	2.6916 (10)	C1—H1B	0.990
Cu1—S2	2.304 (2)	C2—H2A	0.980
Cu1—S1	2.322 (2)	C2—H2B	0.980
Cu1—I1^i	2.6916 (10)	C2—H2C	0.980
Cu1—Cu1^i	2.8633 (17)	C3—H3A	0.990
S1—C2	1.798 (8)	C3—H3B	0.990
S1—C1	1.803 (7)	C4—H4A	0.980
S2—C4	1.794 (8)	C4—H4B	0.980
S2—C3	1.801 (7)	C4—H4C	0.980
S3—C5	1.767 (13)	C5—H5A	0.990
S3—C6	1.81 (2)	C5—H5B	0.990
S3A—C6	1.69 (3)	C6—H6A	0.980
S3A—C5	1.89 (3)	C6—H6B	0.980
Si1—C7	1.853 (8)	C6—H6C	0.980
Si1—C5	1.867 (8)	C7—H7A	0.980
Si1—C1	1.872 (7)	C7—H7B	0.980
Si1—C3	1.882 (7)	C7—H7C	0.980
Cu1—I1—Cu1^i	65.76 (3)	S2—C3—H3A	108.9
S2—Cu1—S1	104.08 (7)	Si1—C3—H3A	108.9
S2—Cu1—I1	117.98 (6)	S2—C3—H3B	108.9
S1—Cu1—I1	109.06 (5)	Si1—C3—H3B	108.9
S2—Cu1—I1^i	104.52 (6)	H3A—C3—H3B	107.7
S1—Cu1—I1^i	105.89 (6)	S2—C4—H4A	109.5
I1—Cu1—I1^i	114.24 (3)	S2—C4—H4B	109.5
S2—Cu1—Cu1^i	131.17 (7)	H4A—C4—H4B	109.5
S1—Cu1—Cu1^i	123.47 (7)	S2—C4—H4C	109.5
I1—Cu1—Cu1^i	59.00 (3)	H4A—C4—H4C	109.5
I1^i—Cu1—Cu1^i	55.24 (3)	H4B—C4—H4C	109.5
C2—S1—C1	101.3 (4)	S3—C5—Si1	111.1 (5)
C2—S1—Cu1	104.4 (3)	S3—C5—S3A	19.5 (6)
C1—S1—Cu1	102.5 (2)	Si1—C5—S3A	112.2 (10)
C4—S2—C3	101.2 (4)	S3—C5—H5A	109.4
C4—S2—Cu1	107.4 (3)	Si1—C5—H5A	109.4
C3—S2—Cu1	102.5 (3)	S3A—C5—H5A	91.4
C5—S3—C6	102.5 (7)	S3—C5—H5B	109.4
C6—S3A—C5	101.8 (13)	Si1—C5—H5B	109.4
C7—Si1—C5	111.9 (4)	S3A—C5—H5B	124.2
C7—Si1—C1	107.7 (4)	H5A—C5—H5B	108.0
C5—Si1—C1	110.4 (3)	S3A—C6—S3	20.6 (7)
C7—Si1—C3	108.1 (4)	S3A—C6—H6A	107.8
C5—Si1—C3	109.2 (4)	S3—C6—H6A	109.5
C1—Si1—C3	109.6 (3)	S3A—C6—H6B	127.0
S1—C1—Si1	113.8 (4)	S3—C6—H6B	109.5
S1—C1—H1A	108.8	H6A—C6—H6B	109.5
Si1—C1—H1A	108.8	S3A—C6—H6C	91.7
S1—C1—H1B	108.8	S3—C6—H6C	109.5
Si1—C1—H1B	108.8	H6A—C6—H6C	109.5
H1A—C1—H1B	107.7	H6B—C6—H6C	109.5
S1—C2—H2A	109.5	Si1—C7—H7A	109.5
S1—C2—H2B	109.5	Si1—C7—H7B	109.5
H2A—C2—H2B	109.5	H7A—C7—H7B	109.5
S1—C2—H2C	109.5	Si1—C7—H7C	109.5
H2A—C2—H2C	109.5	H7A—C7—H7C	109.5
H2B—C2—H2C	109.5	H7B—C7—H7C	109.5
S2—C3—Si1	113.3 (4)

Symmetry code: (i) −x+1, −y+1, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C1—H1B···I1^ii	0.99	3.15	4.027 (6)	149
C2—H2A···S2^ii	0.98	2.79	3.639 (8)	146

Symmetry code: (ii) −x+1, y+1/2, −z+3/2.