Abstract
The reaction between [Cu(μ-OAc)(μ-Pip)(MeOH)]2 (1) (OAc = acetate; Pip = 1,3-benzodioxole-5-carboxylate) and isonicotinamide (Isn) in MeOH as solvent yielded two mixture pairs of three compounds: {(HPip)2(Isn) (2), [Cu(Pip)2(Isn)2] (3)} and {(3), {[Cu3(Pip)2(OAc)2(μ-Isn)2(Isn)2(μ-OCH3)2(MeOH)2]·2MeOH}n (4)}. Modifying the reaction conditions (t, T, molar ratio), 2 and 3 have been successfully isolated, whereas 3 and 4 had to be mechanically separated. The recrystallization of 3 in pentanol yielded single crystals of compound [Cu(Pip)2(Isn)2]·C5H11OH (3a). The X-ray crystal structure of 2, 3a, and 4 has been elucidated showing a cocrystal, a monomer, and an unusual coordination polymer, respectively. The Pip ligand exhibited a chelate (3a) or a monodentate (4) coordination mode, but the Isonicotinamide (Isn) ligand is the one that promoted the arrangement of different structures and also mainly directs the formation of the 2D and 3D supramolecular assemblies. All the structures have been analyzed by Hirshfeld surface. In addition, the energy frameworks and lattice energy values of 2 and 3a have been calculated.
Highlights
The design of new organic and inorganic materials linked by intermolecular forces is a topic of current interest as models for biological systems and in materials science [1,2]
Hydrogen bonds are the main directing motif and are raised as one of the strongest and most used tools for crystal engineering [3,4]. Their large electrostatic components facilitate its ordering as first suggested by Etter’s rules—the best hydrogen bond donor will associate with the best hydrogen bond acceptor [5]
The strength of this association is governed by the acidic and basic character of both parties involved in it [8]. This has led to the formation of single and multi-component crystals made of organic molecules named cocrystals [9]
Summary
The design of new organic and inorganic materials linked by intermolecular forces is a topic of current interest as models for biological systems and in materials science [1,2] In this sense, hydrogen bonds are the main directing motif and are raised as one of the strongest and most used tools for crystal engineering [3,4]. Molecules 2019, 24, 4169 others) while keeping their chemical properties unaltered This goal is achieved by the rearrangement of the intermolecular interactions promoted by the components and, the formation of a new crystal structure [10,11]. Isn formed numerous coordination complexes promoting their assembly in supramolecular structures mainly directed by the amide···amide pattern, even in competitive interactions with additional directing motifs [17,18,19,20].
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