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Conformation of pentaazamacrocyclics. 2. Determination of two disordered structures (15-ane N5)Cu(II) and (16-ane N5)Ni(II) using molecular mechanics

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Abstract

The crystal structures of [Cu(15-ane N5)](ClO4)2 and [{Ni(16-ane N5)}2Br] Br0.125 (ClO4)2.875 are reported. Diffraction data (MoKα) were measured with a CAD-4 diffractometer. The macrocyclic arrangement was found to be disordered in both cases, and refinement was done by optimizing rigid fragments obtained by molecular mechanics. Disorder consisted primarily of two macro-cyclics in the asymmetric unit, related by elements of local symmetry. For the nickel compound this was complicated by random distribution of bromide and perchlorate units over common sites. The copper is in square-pyramidal coordination with equatorial bonds of 1.99 Å and an apical of 2.21 Å. Two nickel ions complete their respective coordination octahedra through a shared bromide on a mirror plane.

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Authors and Affiliations

  1. Department of Chemistry, University of the Witwatersrand, P O Wits, 2050, Johannesburg, South Africa

    Jan C. A. Boeyens & Ebeth-Louise Oosthuizen

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  1. Jan C. A. Boeyens
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  2. Ebeth-Louise Oosthuizen
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Boeyens, J.C.A., Oosthuizen, EL. Conformation of pentaazamacrocyclics. 2. Determination of two disordered structures (15-ane N5)Cu(II) and (16-ane N5)Ni(II) using molecular mechanics. Journal of Crystallographic and Spectroscopic Research 22, 3–7 (1992). https://doi.org/10.1007/BF01161355

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  • DOI: https://doi.org/10.1007/BF01161355

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