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Towards the chemical control of molecular packing: syntheses and crystal structures of three trans ‐[Ni L 4 (NCS) 2 ] complexes
Author(s) -
Soliman Saied M.,
Elzawy Zahia B.,
AbuYoussef Morsy A. M.,
Albering Jörg,
Gatterer Karl,
Öhrström Lars,
Kettle Sidney F. A.
Publication year - 2014
Publication title -
acta crystallographica section b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.604
H-Index - 33
ISSN - 2052-5206
DOI - 10.1107/s2052520613034665
Subject(s) - intermolecular force , crystallography , octahedron , density functional theory , nickel , crystal (programming language) , chemistry , crystal structure , monomer , molecule , sphere packing , materials science , computational chemistry , polymer , organic chemistry , computer science , programming language , composite material
Three nickel(II) isothiocyanato complexes of the formula trans ‐[Ni L 4 (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 Ni II . 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.