Formation of a nonanuclear copper(II) cluster with 3,5-dimethylpyrazolate starting from an NHC complex of copper(I) chloride

Dodds, Christopher A. and Kennedy, Alan R. (2020) Formation of a nonanuclear copper(II) cluster with 3,5-dimethylpyrazolate starting from an NHC complex of copper(I) chloride. Acta Crystallographica Section E: Structure Reports, 76. pp. 1486-1490. ISSN 1600-5368 (https://doi.org/10.1107/S2056989020011275)

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Abstract

The complete nonanuclear cluster in bis[1,3-bis(2,6-dimethylphenyl)imidazolium] di--chlorido-tetrachloridooctakis(-3,5-dimethylpyrazolato)hexa-3- hydroxido-nonacopper(II) chloroform disolvate, [HIXy]2[Cu9(-pz*)8(3- OH)6(2-Cl)2Cl4]2CHCl3 or (C19H21N2)2[Cu9(C5H7N2)8Cl6(OH)6]2CHCl3, where pz* is the 3,5-dimethylpyrazolyl anion, C5H7N2 , and HIXy is the 1,3- bis(2,6-dimethylphenyl)imidazolium cation, C19H21N2 +, is generated by a crystallographic centre of symmetry with a square-planar CuII ion bound to four 3-OH ions lying on the inversion centre. Of the four remaining unique CuII atoms, three adopt CuN2O2Cl square-pyramidal coordination geometries with the chloride ion in the apical position and one has a distorted CuN2OCl tetrahedral geometry. The dianionic nonanuclear core can be described as a 24-membered [CuNN]8 ring that contains a Cu9O6Cl6 core. The cluster features three intramolecular O—H Cl hydrogen bonds. In the crystal, weak C— H N and C—H Cl interactions link the components. Polynuclear paramagnetic clusters of this type are of considerable interest due to their relevance to both the bioinorganic and single-molecule magnets research fields.

ORCID iDs

Dodds, Christopher A. ORCID logoORCID: https://orcid.org/0000-0002-4590-0307 and Kennedy, Alan R. ORCID logoORCID: https://orcid.org/0000-0003-3652-6015;
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