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- Soliman, S.M., et al.
(author)
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Towards the chemical control of molecular packing: syntheses and crystal structures of three trans-[NiL4(NCS)2] complexes
- 2014
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In: Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. - 2052-5206 .- 2052-5192. ; 70:1, s. 115-125
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Journal article (peer-reviewed)abstract
- Three nickel(II) isothiocyanato complexes of the formulatrans-[NiL4(NCS)2] (L = ethylisonicotinate, methylisonicotinateand 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 threecomplexes are monomeric and have a distorted octahedralgeometry around NiII. Despite their apparent molecularsimilarity, the crystal density of (III) (1.454 g cm 3) issignificantly higher than that of (I) and (II) (both1.408 g cm 3), suggesting that the molecular packing is mostefficient in (III). A study of the molecular Hirshfeld surfaces,together with density functional theory (DFT) calculations,provide insights into the origin of the molecular packingfeatures, and it is suggested that the greater crystal density of(III) results from smaller intermolecular electrostatic repulsions.
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