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85184368979
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Kα radiation (λ = 0.71069 Å). The structures were solved by direct methods with the teXsan crystallographic software package from the Molecular Structure Corporation. Hydrogen atoms, except for those of water molecules, were placed at calculated positions and refined with isotropic parameters. The final cycles of full-matrix least-squares refinement were based on 13297 (2) and 13356 (3) observed reflections (all data) and 1398 (2) and 803 (3) variable parameters, respectively, CCDC-179137 (2) and CCDC-179138 (3) contain the supplementary crystallographic data for this paper. These data can be obtained free of charge via www.ccdc.cam.ac.uk/conts/retrieving.html (or from the Cambridge Crystallographic Data Centre, 12, Union Road, Cambridge CB21EZ, UK; fax: (+44)1223-336-033; or deposit @ccdc.cam.ac.uk).
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The iron-bound hydroxide ligand in 3,4-PCD is protonated to an aqua ligand around pH 6.0 with binding of sulfate ion to the iron: M. W. Vetting, D. A. Argenio, L. N. Ornston, D. H. Ohlendorf, Biochemistry 2000, 39, 7943-7955.
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85184367240
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note
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2 at 296 K. This is due to a fast exchange between two fluxional isomers resulting from pseudorotation of the salen ligand 1; extreme line broadening has been observed at low temperature.
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16
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85184380884
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note
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The EPR spectrum of 2 showed other ferric high-spin signals at g = 6.7, 5.2, and ca. 2. This indicates a more axial iron center (E/D∼0.03), which is probably a six-coordinated form resulting from binding of ethanol to 2 at 4 K.
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