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I19-Small Molecule Single Crystal Diffraction	Exploiting host-guest chemistry to manipulate magnetic interactions in metallosupramolecular M4L6 tetrahedral cages Aaron J Scott , Euan K. Brechin , Stergios Piligkos , Gopalan Rajaraman , Mark Murrie , Simon Coles , Wim T. Klooster , Gary S. Nichol , Paul Lusby , Lucy Smythe , Arup Sarkar , Julia Vallejo , Emma Regincos Marti Chemical Science 12, 5134-5142 DOI: 10.1039/D1SC00647A Diamond Proposal Number(s): [22240] Open Access Show Abstract ▼ Abstract: Reaction of Ni(OTf)2 with the bisbidentate quaterpyridine ligand L results in the self-assembly of a tetrahedral, paramagnetic cage [NiII4L6]8+. By selectively exchanging the bound triflate from [OTf⊂NiII4L6](OTf)7 (1), we have been able to prepare a series of host-guest complexes that feauture an encapsulated paramagnetic tetrahalometallate ion inside this paramagnetic host giving [MIIX4⊂NiII4L6](OTf)6, where MIIX42− = MnCl42− (2), CoCl42− (5), CoBr42− (6), NiCl42− (7), CuBr42− (8) or [MIIIX4⊂NiII4L6](OTf)7, where MIIIX4− = FeCl4− (3), FeBr4− (4). Triflate-to-tetrahalometallate exchange occurs in solution and can also be accomplished through single-crystal-to-single-crystal transformations. Host-guest complexes 1-8 all crystallise as homochiral racemates in monoclinic space groups, wherein the four {NiN6} vertex within a single Ni4L6 unit possess the same Δ or Λ stereochemistry. Magnetic susceptibility and magnetisation data show that the magnetic exchange between metal ions in the host [NiII4] complex, and between the host and the MX4n- guest, are of comparable magnitude and antiferromagnetic in nature. Theoretically derived values for the magnetic exchange are in close agreement with experiment, revealing that large spin densities on the electronegative X-atoms of particular {MX4}n− guest molecules leads to stronger host-guest magnetic exchange interactions.	Mar 2021

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I19-Small Molecule Single Crystal Diffraction

Exploiting host-guest chemistry to manipulate magnetic interactions in metallosupramolecular M4L6 tetrahedral cages