Molecular, crystal structure and Hirshfield analysis of tetrakis (2-propoxy isobutyl isonitrile) copper(I) tetrafluoroborate by power X-ray diffraction study

Abstract

The molecular and crystal structures of tetrakis (2-propoxy isobutyl isonitrile) copper(I) tetrafluoroborate [Cu(PIBI)4]BF4 were confirmed by powder X-ray diffraction study. The preparation and spectroscopic identification were previously reported. The molecular structure displays the distinctive caion [Cu(PIBI)4] + and anion [BF4]-. The Cu(I) center of [Cu(PIBI)4]+ unit is surrounded by four 2-propoxy isobutyl isonitrile ligands (each via its isonitrile C atom) asumming a typical tetrahedral geometry. The isontrile C atoms are covalently bonded to Cu center with a mean bond disntance of 1.963(7) Å and C-Cu-C angle of 109.4(4)ᵒ. The mean C≡N distance (1.138(9) Å) and rather linear of Cu-C≡N angles (the largest Cu-C-N angle is 177.8(6)ᵒ and the smallest angle is 173.9(0)ᵒ give a strong indication that the C≡N bond order of 3 in the complex [Cu(PIBI)4]BF4. The counter-ion BF4- has almost an ideal tetrahedral geometry with an average B-F bond distance of 1.350(4) Å. The crystal packing is achieved by C—H·· ·F short contacts, where each individual [BF4]- anion is involved symmetrically by its four F atoms with four different surrounding [Cu(PIBI)4]+ cations to form supramolecular three-dimensional network. A Hirshfeld surface analysis was carried out to investigate the intermolecular interactions.