bis(1,3-Benzothiazole-2-thiolato-S)-mercury(ii)

Sample Originator: C. Sammon, E. S. Raper, R. Mansor, Michael B. Hursthouse, D. E. Hibbs, C. P. Constable, Simon J. Coles and N. A. Bell.

C₁₄H₈HgN₂S₄

InChI=1/C14H9N2S4.C7H5NS2/c1-3-7-11-9(5-1)15-13(17-11)19-21-20-14-16-10-6-2-4-8-12(10)18-14;9-7-8-5-3-1-2-4-6(5)10-7/h1-8H;1-4H,(H,8,9)

Identification Number:	10.5258/ecrystals/225
Date Created:	16 June 1997
Deposited On:	21 Jan 2008 15:29
Deposited By:	A.N. Admin

Depositor Comments

Reactions of mercury(II) halides with 1,3-thiazolidine-2-thione (tzdSH) and benzo-1,3-thiazoline-2-thione (bztzSH) in aqueous ethanol produced the 1:2 complexes with the former ligand but, due to steric effects, only the previously described 1:1 complexes of the latter were isolated. Vibrational and 13C NMR spectral studies indicate η1-thione donation by the heterocyclic ligand and this has been confirmed by the crystal structure determination of (tzdSH)2HgBr2. The structure consists of pseudotetrahedral mercury (II) with longer C–S and shorter C–N bonds than in the free ligand and with the Br–Hg–Br angle being 20° smaller than the largest angle, S–Hg–S, around mercury due to deformation by inter- and intra-molecular interactions. The heterocyclic ligands are unsymmetrical round mercury relative to the two bromines. Reaction of the two thiones with mercury(II) acetate in ethanol in the presence of triethylamine results in deprotonation with the formation of the corresponding thionates. The former produced insoluble (tzdS)2Hg while the latter formed plate-like (bztzS)2Hg whose crystal structure showed linearity around mercury with digonal coordination via the thionate sulphur. The small Hg–S–C angle and HgN separation are indicative of a weak interaction between mercury and the nitrogen of the thioamide double bond.

Data collection parameters

Chemical formula	C14 H8 Hg N2 S4
Crystal morphology
Crystal system	Monoclinic
Space group symbol	P2(1)/n
Cell length a	11.817(2)
Cell length b	5.9830(8)
Cell length c	31.689(10)
Cell angle alpha	90.00
Cell angle beta	97.34(4)
Cell angle gamma	90.00
Data collection temperature	293(2)

Refinement results

Solution figure of merit
R Factor (Obs)
R Factor (All)	0.0638
Weighted R Factor (Obs)
Weighted R Factor (All)

Citation: Sammon, C. and Raper, E. S. and Mansor, R. and Hursthouse, Michael B. and Hibbs, D. E. and Constable, C. P. and Coles, Simon J. and Bell, N. A. (1997) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/225)
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