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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 SnIV 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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270100011021/qd0017sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270100011021/qd0017Isup2.hkl
Contains datablock I

CCDC reference: 150726

Computing details top

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) top
Crystal data top
[Sn(C5H5NS)2C2H4S2)2]F(000) = 524
Mr = 525.35Dx = 1.798 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 7.162 (2) ÅCell parameters from 3872 reflections
b = 15.101 (4) Åθ = 2.6–25.0°
c = 9.035 (4) ŵ = 1.96 mm1
β = 96.89 (2)°T = 293 K
V = 970.2 (6) Å3Hexagonal, pale yellow
Z = 20.38 × 0.30 × 0.08 mm
Data collection top
Siemens SMART CCD
diffractometer
1716 independent reflections
Radiation source: fine-focus sealed tube1517 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.025
ω scansθmax = 25.0°, θmin = 2.6°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 86
Tmin = 0.572, Tmax = 0.890k = 1715
4953 measured reflectionsl = 910
Refinement top
Refinement on FsqdPrimary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.031Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.084H-atom parameters constrained
S = 1.06 w = 1/[σ2(Fo2) + (0.0423P)2 + 1.6585P]
where P = (Fo2 + 2Fc2)/3
1716 reflections(Δ/σ)max < 0.001
125 parametersΔρmax = 0.76 e Å3
0 restraintsΔρmin = 0.59 e Å3
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)
Sn10.00000.00000.00000.02844 (15)
S10.05460 (14)0.04433 (8)0.29328 (11)0.0396 (3)
S20.29029 (14)0.07141 (7)0.07464 (11)0.0344 (2)
S30.17048 (16)0.14089 (7)0.05429 (13)0.0435 (3)
N10.4099 (5)0.0956 (2)0.2751 (4)0.0356 (8)
C10.3263 (6)0.0908 (3)0.5164 (5)0.0368 (9)
C20.5031 (6)0.1196 (3)0.5700 (5)0.0416 (10)
C30.6344 (7)0.1369 (3)0.4726 (6)0.0467 (11)
C40.5850 (6)0.1241 (3)0.3252 (5)0.0434 (10)
C50.2760 (5)0.0783 (2)0.3631 (4)0.0293 (8)
C210.0011 (12)0.1898 (6)0.1683 (10)0.055 (2)*0.60
C310.1976 (8)0.1822 (3)0.1113 (8)0.0697 (17)
C2110.0456 (17)0.2103 (8)0.0421 (14)0.049 (3)*0.40
H110.238 (7)0.080 (3)0.575 (6)0.051 (14)*
H210.534 (7)0.128 (3)0.666 (6)0.049 (14)*
H310.760 (9)0.156 (4)0.518 (7)0.080 (18)*
H410.661 (6)0.126 (3)0.252 (5)0.033 (11)*
H610.391 (6)0.088 (3)0.188 (5)0.035 (13)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Sn10.0260 (2)0.0274 (2)0.0325 (2)0.00144 (14)0.00573 (15)0.00129 (15)
S10.0281 (5)0.0595 (7)0.0319 (5)0.0076 (5)0.0060 (4)0.0072 (5)
S20.0305 (5)0.0409 (6)0.0329 (5)0.0068 (4)0.0085 (4)0.0003 (4)
S30.0427 (6)0.0372 (6)0.0513 (7)0.0099 (5)0.0085 (5)0.0065 (5)
N10.0317 (18)0.047 (2)0.0283 (19)0.0030 (15)0.0040 (15)0.0009 (16)
C10.038 (2)0.041 (2)0.032 (2)0.0006 (19)0.0065 (18)0.0025 (18)
C20.045 (3)0.046 (3)0.031 (2)0.003 (2)0.0050 (19)0.0016 (19)
C30.033 (2)0.052 (3)0.053 (3)0.008 (2)0.004 (2)0.001 (2)
C40.031 (2)0.055 (3)0.046 (3)0.005 (2)0.008 (2)0.001 (2)
C50.0281 (19)0.0275 (19)0.033 (2)0.0023 (15)0.0050 (16)0.0007 (15)
C310.063 (3)0.037 (3)0.113 (5)0.002 (2)0.028 (3)0.021 (3)
Geometric parameters (Å, º) top
Sn1—S3i2.4728 (12)N1—C51.343 (5)
Sn1—S32.4728 (12)N1—C41.351 (6)
Sn1—S22.5054 (11)C1—C21.371 (6)
Sn1—S2i2.5054 (11)C1—C51.402 (6)
Sn1—S1i2.7156 (15)C2—C31.388 (7)
Sn1—S12.7156 (15)C3—C41.350 (7)
S1—C51.714 (4)C21—C2111.191 (14)
S2—C311.815 (5)C21—C311.459 (10)
S3—C211.838 (9)C31—C2111.386 (14)
S3—C2111.861 (13)
S3i—Sn1—S3180.00 (6)C211—S3—Sn194.9 (4)
S3i—Sn1—S291.02 (4)C5—N1—C4124.3 (4)
S3—Sn1—S288.98 (4)C2—C1—C5120.6 (4)
S3i—Sn1—S2i88.98 (4)C1—C2—C3120.2 (4)
S3—Sn1—S2i91.02 (4)C4—C3—C2118.8 (4)
S2—Sn1—S2i180.00 (4)C3—C4—N1119.9 (4)
S3i—Sn1—S1i90.50 (4)N1—C5—C1116.2 (4)
S3—Sn1—S1i89.50 (4)N1—C5—S1122.4 (3)
S2—Sn1—S1i97.44 (4)C1—C5—S1121.4 (3)
S2i—Sn1—S1i82.56 (4)C211—C21—C3162.1 (8)
S3i—Sn1—S189.50 (4)C211—C21—S372.3 (8)
S3—Sn1—S190.50 (4)C31—C21—S3116.9 (6)
S2—Sn1—S182.56 (4)C211—C31—C2149.4 (6)
S2i—Sn1—S197.44 (4)C211—C31—S2119.3 (6)
S1i—Sn1—S1180.00 (7)C21—C31—S2117.2 (5)
C5—S1—Sn1116.86 (14)C21—C211—C3168.5 (8)
C31—S2—Sn198.55 (18)C21—C211—S370.2 (7)
C21—S3—C21137.5 (4)C31—C211—S3119.6 (8)
C21—S3—Sn196.5 (3)
Symmetry code: (i) x, y, z.
 

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