Crystal structure, Hirshfeld surface analysis and theoretical calculations of an oxalato‑bridged copper(II) complex: μ‑oxalato‑bis[(2,2’‑bipyridine) hydrate copper(II) nitrate]
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Date
2019-11-15
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Abstract
Thefcopperfcomplexff[Cu
(Bipy)
]f (Bipyf=f2,2′-bipyridine;f C
f=foxalate)fhasfbeenfsynthesizedfandf
characterizedfbyfsingle-crystalfX-rayfdiiractionfandfFTIRfspectroscopy.fThefstructurefdeterminationfrevealedfthatftheftitlef
compoundfcontainsfcentrosymmetricfdoublyfchargedfdinuclearfoxalato-bridgedfcopper(II)fcomplexfcations,fnitratefcounterf
ionsfandfwaterfmolecules.fInfthisfcomplex,fthefoxalatefligandfisfcoordinatedfinfafbis-bidentatefbridgingfmodeftofthefcopperf
atoms.fEachfCu(II)fatomfhasfafdistortedftetragonal–bipyramidalfenvironment,fbeingfcoordinatedfbyftwofNfatomsfoffafchelatingf2,2′-bipyridinefligandfandftwofOfatomsfoffthefdoublyfdeprotonatedfoxalatefanion.fPairsfoffmonodentatefnitratefanionsf
andfaquafligandsfareflinkedftofthefmetallicfcationsfinfanfaxialfposition.fThefH-bondsfoccurringfinfthefcrystalfstructurefresultf
infthefformationfoff2Dfsupramolecularfchainsfandf3Dfnetworks.fThefHirshfeldfsurfacefanalysisfoffthefcomplexfhasfshownf
thefpresencefoffstrongfO–H…OfandfC–H…Ofhydrogenfbondsftogetherfwithfnon-classicalfweakfC–H…±,f±…±,f±…lp/lp…±f
andflpf…lpfinteractions.fFurthermore,ftheftheoreticalfcalculationsfresultsfarefinfagreementfwithfthefexperimentalfgeometricf
parameters.fThefNMRfspectrafandfthefMEPfmapsfwerefalsofcalculated.