Towards the chemical control of molecular packing: syntheses and crystal structures of three trans-[NiL4(NCS)2] complexes
Artikel i vetenskaplig tidskrift, 2014

Three nickel(II) isothiocyanato complexes of the formula trans-[NiL4(NCS)2] (L = ethylisonicotinate, methylisonicotinate and 4-benzoylpyridine) have been prepared: [Ni(ethylisonicotinate) 4(NCS)2] (I), [Ni(methylisonicotinate)4(NCS)2] (II) and [Ni(4-benzoylpyridine)4(NCS)2] (III). All three complexes are monomeric and have a distorted octahedral geometry around NiII. Despite their apparent molecular similarity, the crystal density of (III) (1.454 g cm 3) is significantly higher than that of (I) and (II) (both 1.408 g cm 3), suggesting that the molecular packing is most efficient in (III). A study of the molecular Hirshfeld surfaces, together with density functional theory (DFT) calculations, provide insights into the origin of the molecular packing features, and it is suggested that the greater crystal density of (III) results from smaller intermolecular electrostatic repulsions.

molecular packing


nickel(II) pyridine thiocyanate complexes

Hirshfeld surfaces


S.M. Soliman

Alexandria University

Z.B. Elzawy

Alexandria University

Morsy A.M. Abu-Youssef

Alexandria University

J. Albering

Technische Universität Graz

K. Gatterer

Technische Universität Graz

Lars Öhrström

Chalmers, Kemi- och bioteknik, Fysikalisk kemi

S.F.A. Kettle

University of East Anglia

Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials

20525206 (ISSN) 20525192 (eISSN)

Vol. 70 1 115-125





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