Crystal and molecular structure of catena-5,7,12,14-tetramethyl-5-aci-nitromethyl-1,4,8,11-tetraazacyclotetradec-11-enenickel(II) perchlorate dihydrate

Abstract

The crystal and molecular structure of catena-5,7,12,14-tetramethyl-5-aci-nitromethyl-1,4,8,11-tetraazacyclotetradec-11-enenickel(II) perchlorate dihydrate 2 has been determined on the basis of X-ray data. The crystals are orthorhombic, space group Pna2₁(Z= 4) with cell dimensions a= 18.133(6), b= 10.285(3) and c= 12.212(4)Å. The structure was solved by direct methods, and the atomic parameters were refined anisotropically using 1920 independent reflections by a full-matrix least-squares procedure giving R= 0.047. An octahedral configuration of the nickel(II) co-ordination sphere was found to consist of the macrocyclic N₄ ring occupying the equatorial plane, and two apical aci-nitro groups (one belonging to a neighbouring ligand molecule). Thus, the bridging aci-nitromethyl results in a linear polymeric structure for the complex.