Crystal and molecular structure of Dibromobis ([1,2,4]triazolo[1,5-a]pyrimidine-N3)zinc hemihydrate, C10H8N8Br2Zn·1/2 H2O

Authors :: Bamidele Sanni, S.
Smits, J. M. M.
Beurskens, Paul T.
Haasnoot, J. G.
Schild, J.
Lenstra, A. T. H.
Source :: Journal of Chemical Crystallography; December 1986, Vol. 16 Issue: 6 p823-832, 10p
Publication Year :: 1986
Abstract: The structure of the title compound (C<subscript>10</subscript>H<subscript>8</subscript>N<subscript>8</subscript>Br<subscript>2</subscript>Zn·1/2H<subscript>2</subscript>O), prepared from the ligand and zinc bromide in ethanol, was solved by X-rays analysis.M<subscript>r</subscript>=465.18, monoclinic, space groupP2<subscript>1</subscript>/n,a=21.2376(11),b=7.1339(6),c=20.0469(11) Å,ß=98.583(4)°,V<subscript>c</subscript>=3003.2 Å<superscript>3</superscript>,Z=8,D<subscript>x</subscript>=2.057 Mg m<superscript>-3</superscript>,µ(Cu Ka)=87 cm<superscript>-1</superscript>,F(000)=1832,T=300 K. Final conventionalR-factor=0.034 andR<subscript>w</subscript>=0.036 for 4255 unique reflections withI> 3s(I) out of 5685 measurements. The structure was solved using automatic programsPatsys andDirdif. The two independent molecules are almost identical. The Zn atom is tetrahedrally coordinated by two Br atoms and two N(3) atoms of the triazolopyrimidine ligands. The planar triazolopyrimidine ligands make angles of 94.0 and 57.5° (moleculeA) with the ZnBr<subscript>2</subscript> plane (98.6 and 57.0° for moleculeB). The water molecule is involved in hydrogen bonds with bromine only.

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