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Communication Dans Un Congrès Année : 2007

LOW TEMPERATURE HIGH RESOLUTION X-RAY DIFFRACTION DATA FOR Co(III) COMPLEX WITH FAMOTIDINE LIGAND

Résumé

Famotidine is a widely used anti-ulcer drug which belongs to a class of the histamine receptor antagonists [1]. Although the fomatidine has several potential donor atoms a little is known about its coordination abilities. Up to now only two crystal structures of the metal complexes with famotidine have been reported, the title complex [Co(fam)(en)]Cl·H2O (fam = famotidine, en = ethylenediamine) [2] and the square-planar complex [Cu(H2fam)](ClO4)2 [3]. In these structures the ligand shows different ways of coordination demonstrating the structural flexibility. The biological investigations have shown that the title compound exhibits considerable antibacterial and antifungal activity which is higher in comparison with the drug alone [2]. The crystal structure of the title compound based on the room temperature X-ray diffraction data has already been reported [2]. Here we present the structural features of the same compound based on the accurate high resolution data as an introduction to the following investigation of its electronic properties. The preliminary results show that the low temperature single crystal data are of very high quality and that can be used for the multipole refinement and the charge density analysis of Co(III) complex with famotidine. Experimental details: The data were collected at 100.0(1) K on a Bruker-SMART diffractometer equipped with a SMART 1000 CCD area detector using monochromated Mo Kα X-ray radiation (λ = 0.71073 Å). Maximal resolution (sinθ/λ)max = 1.10 Å-1. The total number of the reflections collected was 86400. The data sorting and averaging led to a 19124 unique reflections with a final Rint = 2.02 %. Crystallographic data: formula C10H23ClCoN9O3S3, triclinic crystal system, space group P-1, a = 9.0922(1), b = 9.2850(1), c = 12.3436(2) Å, α = 86.058(1), β = 77.715(2), γ = 73.977(1)º, V = 978.59(8) Å3. Structure was solved using the SHELXS97 program and refined by SHELXL97 to a residual R-factor of 2.22 % for 15436 reflections with I>3σ(I) and 336 refined parameters. [1] J. Overgaard and D. E. Hibbs Acta Cryst. A60 (2004) 480-487; [2] Đ. U. Miodragović, G. A. Bogdanović, Z. M. Miodragović, M.Đ. Radulović, S. B. Novaković, G.N. Kaluđerović, H. Kozłowski, J. Inorg. Biochem. 100 (2006) 1568–1574; [3] M. Kubiak, A. Duda, M.L. Ganadu, H. Kozłowski, J. Chem. Soc., Dalton Trans. (1996) 1905–1908.

Domaines

Cristallographie
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Dates et versions

hal-00207454 , version 1 (17-01-2008)

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  • HAL Id : hal-00207454 , version 1

Citer

Sladjana B. Novaković, Goran A. Bogdanović, Dejan U. Miodragovic, Bernard Fraisse, Anne Spasojevic - de Biré, et al.. LOW TEMPERATURE HIGH RESOLUTION X-RAY DIFFRACTION DATA FOR Co(III) COMPLEX WITH FAMOTIDINE LIGAND. XIV Conference of Serbian Crystallographic Society, Jun 2007, Soko Banje. ⟨hal-00207454⟩
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