Acta Crystallographica Section B

Structural Science, Crystal Engineering and Materials

Volume 70, Part 1 (February 2014)


crystal engineering



Acta Cryst. (2014). B70, 115-125    [ doi:10.1107/S2052520613034665 ]

Towards the chemical control of molecular packing: syntheses and crystal structures of three trans-[NiL4(NCS)2] complexes

S. M. Soliman, Z. B. Elzawy, M. A. M. Abu-Youssef, J. Albering, K. Gatterer, L. Öhrström and S. F. A. Kettle

Abstract: 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.

Keywords: nickel(II) pyridine thiocyanate complexes; molecular packing; Hirshfeld surfaces; DFT.


hkldisplay filedownload file

Structure factor file (CIF format) (698.5 kbytes)
[ doi:10.1107/S2052520613034665/bi5029Isup2.hkl ]
Contains datablock I


hkldisplay filedownload file

Structure factor file (CIF format) (730.8 kbytes)
[ doi:10.1107/S2052520613034665/bi5029IIsup3.hkl ]
Contains datablock II


hkldisplay filedownload file

Structure factor file (CIF format) (323.2 kbytes)
[ doi:10.1107/S2052520613034665/bi5029IIIsup4.hkl ]
Contains datablock III


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