Metallohexacycles containing 4′-aryl-4,2′:6′,4′′-terpyridines: conformational preferences and fullerene capture
Literature Information
Edwin C. Constable, Catherine E. Housecroft, Srboljub Vujovic, Jennifer A. Zampese
4′-(4-Biphenylyl)-4,2′:6′,4′′-terpyridine (1) reacts with ZnCl2 or ZnBr2 to produce discrete metallohexacycles instead of the expected one-dimensional coordination polymers. Structural determination of [{ZnCl2(1)}6] and [{ZnBr2(1)}6] reveals that the metallomacrocycles adopt a conformation in which the biphenyl domains are in an alternating up/down arrangement (conformer I). The hexamers pack into tubes; within each tube, biphenyl domains of every second hexamer are interdigitated, and these assemblies then interlock to produce a rigid architecture supported by pyridine–phenyl face-to-face contacts. π-Stacking between 4,2′:6′,4′′-tpy domains operates between adjacent tubes. Reaction of ZnCl2 or ZnBr2 with 4′-(2′,3′,4′,5′,6′-pentafluorobiphenyl-4-yl)-4,2′:6′,4′′-terpyridine (2) leads to [{ZnCl2(2)}6] and [{ZnBr2(2)}6], each crystallizing in two conformations; the centrosymmetric chair-conformer (II) is dominant with respect to the tub-like conformer I. Both conformers pack into tube assemblies, but that consisting of conformer II is less rigid than that of I. Reaction of 4′-(4-(naphthalen-1-yl)phenyl)-4,2′:6′,4′′-terpyridine (3) with ZnCl2 or ZnBr2 leads to [{ZnX2(2)}6] (X = Cl, Br) in conformer I; disordering of the naphthyl substituents is problematic. Assembly of the metallohexacycle in the presence of C60 results in the formation of the host–guest complex [2{ZnCl2(3)}6·C60]·6MeOH·16H2O. The [{ZnCl2(3)}6] units assemble into a tube-like array that mimics that observed in the parent host. In the host–guest complex, each crystallographically-ordered C60 is trapped between six ordered naphthyl units, three from one hexamer and three from its interdigitated partner, and the C60–six-naphthyl unit sits centrally within a second [{ZnCl2(3)}6] macrocycle. In contrast to previously described tube-like host–guest assemblies featuring fullerene entrapment, [2{ZnCl2(3)}6·C60] is unusual in having an ordered array of C60 molecules present in every other available cavity, despite the fact that sterically, the ‘empty’ cavity could, in principle, host a C60 guest.
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CrystEngComm

CrystEngComm is the forum for the design and understanding of crystalline materials. We welcome studies on the investigation of molecular behaviour within crystals, control of nucleation and crystal growth, engineering of crystal structures, and construction of crystalline materials with tuneable properties and functions. We publish hypothesis-driven research into… how crystal design affects thermodynamics, phase transitional behaviours, polymorphism, morphology control, solid state reactivity (crystal-crystal solution-crystal, and gas-crystal reactions), optoelectronics, ferroelectric materials, non-linear optics, molecular and bulk magnetism, conductivity and quantum computing, catalysis, absorption and desorption, and mechanical properties. Using Techniques and methods including… Single crystal and powder X-ray, electron, and neutron diffraction, solid-state spectroscopy, spectrometry, and microscopy, modelling and data mining, and empirical, semi-empirical and ab-initio theoretical evaluations. On crystalline and solid-state materials. We particularly welcome work on MOFs, coordination polymers, nanocrystals, host-guest and multi-component molecular materials. We also accept work on peptides and liquid crystals. All papers should involve the use or development of a design or optimisation strategy. Routine structural reports or crystal morphology descriptions, even when combined with an analysis of properties or potential applications, are generally considered to be outside the scope of the journal and are unlikely to be accepted.













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