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Crystal and molecular structure of diaquabis(thiocyanato-N)bis(5-methyl-[1,2,4]triazolo[1,5-a]pyridine-N3)cobalt(II), [Co(NCS)2(C6H6N4)2(H2O)2]

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Abstract

The X-ray crystal structure of the title compound, [Co(NCS)2(C6H6N4)2(H2O)2], has been determined. The crystals are monoclinic, space groupC2/c, with cell dimensionsa=15.6901(5),b=7.9248(10),c=16.1278(12) Å,β=94.4(8)°V c=1999.44 Å3,M r=479.18,Z=4,D x=1.5918 Mg m3,Cu Kα radiation (graphite crystal monochromator, λ=1.54051 Å), μ(CuKα)=39.08 cm−1,F(000)=980.00 andT=290 K. Final conventionalR-factor=0.051, andR w=0.053 for 1430 “observed” reflections and 141 variables. The structure was solved using the programsPatsys andDirdif. The Co atom is octahedrally coordinated (CoN2O2N2 chromophore), with only the 5-methyl-[1,2,4]-triazolo[1,5-a]pyrimidine (5mtp) ligands in thetrans positions. The triazolo pyrimidine rings are planar and coordinated through their N(3) atoms. The H2O ligands are also H-bond donors to N(4) (intramolecularly) and to the S atoms of the NSC anions (intermolecularly).

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Authors and Affiliations

  1. Crystallography Laboratory, University of Nijmegen, Toernooiveld, 6525, ED Nijmegen, The Netherlands

    S. Bamidele Sanni, Helmut Behm & Paul T. Beurskens

  2. Department of Chemistry, Gorlaeus Laboratories, State University Leiden, P.O. Box 9502, 2300, RA Leiden, The Netherlands

    Joost P. Cornelissen & Jaap G. Haasnoot

  3. Department of Chemistry, University of Antwerp (U.I.A), Universiteitsplein 1, B-2610, Wilrijk, Belgium

    Abe T. H. Lenstra

Authors
  1. S. Bamidele Sanni
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  2. Helmut Behm
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  3. Paul T. Beurskens
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  4. Joost P. Cornelissen
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  5. Jaap G. Haasnoot
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  6. Abe T. H. Lenstra
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Bamidele Sanni, S., Behm, H., Beurskens, P.T. et al. Crystal and molecular structure of diaquabis(thiocyanato-N)bis(5-methyl-[1,2,4]triazolo[1,5-a]pyridine-N3)cobalt(II), [Co(NCS)2(C6H6N4)2(H2O)2]. Journal of Crystallographic and Spectroscopic Research 17, 81–89 (1987). https://doi.org/10.1007/BF01181961

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  • DOI: https://doi.org/10.1007/BF01181961

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