Towards the chemical control of molecular packing: syntheses and crystal structures of three trans-[NiL4(NCS)2] complexes.
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 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.
Chemistry Department, Alexandria University, PO Box 426 Ibrahimia, Alexandria 21321, Egypt.
Saied M
SM
Soliman
Chemistry Department, Alexandria University, PO Box 426 Ibrahimia, Alexandria 21321, Egypt.
Zahia B
ZB
Elzawy
Chemistry Department, Alexandria University, PO Box 426 Ibrahimia, Alexandria 21321, Egypt.
Morsy A M
MA
Abu-Youssef
Institute of Chemical Technology of Materials, Graz University of Technology, A-8010 Graz, Austria.
Jörg
J
Albering
Institute of Physical and Theoretical Chemistry, Graz University of Technology, A-8010 Graz, Austria.
Karl
K
Gatterer
Chemical and Biological Engineering, Chalmers Tekniska Högskola, SE-41296 Gothenburg, Sweden.
Lars
L
Ohrström
School of Chemistry, University of East Anglia, Norwich NR4 7TJ, England.
Sidney F A
SF
Kettle
DFT; Hirshfeld surfaces; molecular packing; nickel(II) pyridine thiocyanate complexes