Solvent directs the dimensionality of Cu-dicyanoimidazoles

In this paper, we report one-pot reactions of the same reactants 4,5-dicyanoimidazole and CuI in different solvents. In pure MeCN, the reaction resulted in previously reported MOF structure [Cu(4,5-dicyanoimidazole)]n.(MeCN)0.5n (1). On the other hand, when MeCN/MeOH solvent mixture was used, a new coordination polymer [Cu(4,5-dicyanoimidazole)(MeCN)(CuI)]n (2) was formed. The crystallization yielded very different structures as determined by X-ray crystallography. In 1, the solvent molecule acetonitrile occupies the MOF pores via weak interactions, but in 2 it is coordinated to the metal center. Computational DFT calculations and topological charge density analysis were utilized to explore…

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CCDC 2115418: Experimental Crystal Structure Determination

Related Article: Pipsa Hirva, Sirpa Jääskeläinen, Rezeda Gayfullina, Henna Korhonen, Igor O. Koshevoy|2022|Solid State Sciences|128|106885|doi:10.1016/j.solidstatesciences.2022.106885

CCDC 2115419: Experimental Crystal Structure Determination

Related Article: Pipsa Hirva, Sirpa Jääskeläinen, Rezeda Gayfullina, Henna Korhonen, Igor O. Koshevoy|2022|Solid State Sciences|128|106885|doi:10.1016/j.solidstatesciences.2022.106885