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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| Authors: | S Bamidele Sanni Helmut Behm Paul T Beurskens Joost P Cornelissen Jaap G Haasnoot Abe T H Lenstra |
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| Institution: | (1) Crystallography Laboratory, University of Nijmegen, Toernooiveld, 6525 ED Nijmegen, The Netherlands;(2) Department of Chemistry, Gorlaeus Laboratories, State University Leiden, P.O. Box 9502, 2300 RA Leiden, The Netherlands;(3) Department of Chemistry, University of Antwerp (U.I.A), Universiteitsplein 1, B-2610 Wilrijk, Belgium |
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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, =94.4(8)°V
c=1999.44 Å3,M
r=479.18,Z=4,D
x=1.5918 Mg m3,Cu K radiation (graphite crystal monochromator,  =1.54051 Å),  (CuK)=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]-triazolo1,5-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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