trans-Bis­[ethane-1,2-di­thiol­ato(2-)-S,S']­bis(2-mer­cap­to­pyri­dine-S)­tin(IV)

The title compound, [Sn(C₅H₅NS)₂(C₂H₄S₂)₂], was obtained from a 1:2 mixture of bis­(ethane-1,2-di­thiol­ato)­tin(IV) and 2-mercapto­pyridine. The mol­ecules are discrete monomeric trans-octahedral units, with the Sn^IV atom at the centre of symmetry, planar 2-mercapto­pyridine zwitterions and SnS₂C₂ groups in twist-envelope conformations. The 2-mercapto­pyridine ligands are monodentate and are bonded through the S atoms. The S-Sn distances between the S atom of edt (edt is ethane-1,2-di­thiol­ate) and the Sn atom are 2.473 (1) and 2.505 (1) Å, which are slightly longer than the S-Sn distance in Sn(edt)₂ of 2.390 (1) Å. The bond between the 2-mercapto­pyridine S atom and the Sn atom are, remarkably, weaker than the S-Sn bond involving edt.

Computing details

Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1994); data reduction: SMART (Siemens, 1996); program(s) used to solve structure: SHELXTL (Siemens, 1994); program(s) used to refine structure: SHELXTL.

trans-bis(ethane-1,2-dithiolato[2-]-S,S_')bis(2-mercapto-pyridine)tin(IV)

Crystal data

[Sn(C5H5NS)2C2H4S2)2]	F(000) = 524
Mr = 525.35	Dx = 1.798 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 7.162 (2) Å	Cell parameters from 3872 reflections
b = 15.101 (4) Å	θ = 2.6–25.0°
c = 9.035 (4) Å	µ = 1.96 mm^−1
β = 96.89 (2)°	T = 293 K
V = 970.2 (6) Å^3	Hexagonal, pale yellow
Z = 2	0.38 × 0.30 × 0.08 mm

Data collection

Siemens SMART CCD diffractometer	1716 independent reflections
Radiation source: fine-focus sealed tube	1517 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.025
ω scans	θmax = 25.0°, θmin = 2.6°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −8→6
Tmin = 0.572, Tmax = 0.890	k = −17→15
4953 measured reflections	l = −9→10

Refinement

Refinement on Fsqd	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)] = 0.031	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.084	H-atom parameters constrained
S = 1.06	w = 1/[σ^2(Fo^2) + (0.0423P)^2 + 1.6585P] where P = (Fo^2 + 2Fc^2)/3
1716 reflections	(Δ/σ)max < 0.001
125 parameters	Δρmax = 0.76 e Å^−3
0 restraints	Δρmin = −0.59 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)
Sn1	0.0000	0.0000	0.0000	0.02844 (15)
S1	0.05460 (14)	−0.04433 (8)	0.29328 (11)	0.0396 (3)
S2	−0.29029 (14)	0.07141 (7)	0.07464 (11)	0.0344 (2)
S3	0.17048 (16)	0.14089 (7)	0.05429 (13)	0.0435 (3)
N1	0.4099 (5)	−0.0956 (2)	0.2751 (4)	0.0356 (8)
C1	0.3263 (6)	−0.0908 (3)	0.5164 (5)	0.0368 (9)
C2	0.5031 (6)	−0.1196 (3)	0.5700 (5)	0.0416 (10)
C3	0.6344 (7)	−0.1369 (3)	0.4726 (6)	0.0467 (11)
C4	0.5850 (6)	−0.1241 (3)	0.3252 (5)	0.0434 (10)
C5	0.2760 (5)	−0.0783 (2)	0.3631 (4)	0.0293 (8)
C21	0.0011 (12)	0.1898 (6)	0.1683 (10)	0.055 (2)*	0.60
C31	−0.1976 (8)	0.1822 (3)	0.1113 (8)	0.0697 (17)
C211	−0.0456 (17)	0.2103 (8)	0.0421 (14)	0.049 (3)*	0.40
H11	0.238 (7)	−0.080 (3)	0.575 (6)	0.051 (14)*
H21	0.534 (7)	−0.128 (3)	0.666 (6)	0.049 (14)*
H31	0.760 (9)	−0.156 (4)	0.518 (7)	0.080 (18)*
H41	0.661 (6)	−0.126 (3)	0.252 (5)	0.033 (11)*
H61	0.391 (6)	−0.088 (3)	0.188 (5)	0.035 (13)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Sn1	0.0260 (2)	0.0274 (2)	0.0325 (2)	0.00144 (14)	0.00573 (15)	−0.00129 (15)
S1	0.0281 (5)	0.0595 (7)	0.0319 (5)	0.0076 (5)	0.0060 (4)	0.0072 (5)
S2	0.0305 (5)	0.0409 (6)	0.0329 (5)	0.0068 (4)	0.0085 (4)	0.0003 (4)
S3	0.0427 (6)	0.0372 (6)	0.0513 (7)	−0.0099 (5)	0.0085 (5)	−0.0065 (5)
N1	0.0317 (18)	0.047 (2)	0.0283 (19)	0.0030 (15)	0.0040 (15)	0.0009 (16)
C1	0.038 (2)	0.041 (2)	0.032 (2)	−0.0006 (19)	0.0065 (18)	0.0025 (18)
C2	0.045 (3)	0.046 (3)	0.031 (2)	0.003 (2)	−0.0050 (19)	0.0016 (19)
C3	0.033 (2)	0.052 (3)	0.053 (3)	0.008 (2)	−0.004 (2)	0.001 (2)
C4	0.031 (2)	0.055 (3)	0.046 (3)	0.005 (2)	0.008 (2)	0.001 (2)
C5	0.0281 (19)	0.0275 (19)	0.033 (2)	−0.0023 (15)	0.0050 (16)	0.0007 (15)
C31	0.063 (3)	0.037 (3)	0.113 (5)	0.002 (2)	0.028 (3)	−0.021 (3)

Geometric parameters (Å, º)

Sn1—S3^i	2.4728 (12)	N1—C5	1.343 (5)
Sn1—S3	2.4728 (12)	N1—C4	1.351 (6)
Sn1—S2	2.5054 (11)	C1—C2	1.371 (6)
Sn1—S2^i	2.5054 (11)	C1—C5	1.402 (6)
Sn1—S1^i	2.7156 (15)	C2—C3	1.388 (7)
Sn1—S1	2.7156 (15)	C3—C4	1.350 (7)
S1—C5	1.714 (4)	C21—C211	1.191 (14)
S2—C31	1.815 (5)	C21—C31	1.459 (10)
S3—C21	1.838 (9)	C31—C211	1.386 (14)
S3—C211	1.861 (13)
S3^i—Sn1—S3	180.00 (6)	C211—S3—Sn1	94.9 (4)
S3^i—Sn1—S2	91.02 (4)	C5—N1—C4	124.3 (4)
S3—Sn1—S2	88.98 (4)	C2—C1—C5	120.6 (4)
S3^i—Sn1—S2^i	88.98 (4)	C1—C2—C3	120.2 (4)
S3—Sn1—S2^i	91.02 (4)	C4—C3—C2	118.8 (4)
S2—Sn1—S2^i	180.00 (4)	C3—C4—N1	119.9 (4)
S3^i—Sn1—S1^i	90.50 (4)	N1—C5—C1	116.2 (4)
S3—Sn1—S1^i	89.50 (4)	N1—C5—S1	122.4 (3)
S2—Sn1—S1^i	97.44 (4)	C1—C5—S1	121.4 (3)
S2^i—Sn1—S1^i	82.56 (4)	C211—C21—C31	62.1 (8)
S3^i—Sn1—S1	89.50 (4)	C211—C21—S3	72.3 (8)
S3—Sn1—S1	90.50 (4)	C31—C21—S3	116.9 (6)
S2—Sn1—S1	82.56 (4)	C211—C31—C21	49.4 (6)
S2^i—Sn1—S1	97.44 (4)	C211—C31—S2	119.3 (6)
S1^i—Sn1—S1	180.00 (7)	C21—C31—S2	117.2 (5)
C5—S1—Sn1	116.86 (14)	C21—C211—C31	68.5 (8)
C31—S2—Sn1	98.55 (18)	C21—C211—S3	70.2 (7)
C21—S3—C211	37.5 (4)	C31—C211—S3	119.6 (8)
C21—S3—Sn1	96.5 (3)

Symmetry code: (i) −x, −y, −z.