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Figure 2
DFT-optimized structures of the T2Cu with different oxidation states, modelled from crystal structures obtained at 240 K. (a) Oxidized state (left) showing two waters coordinated and the reduced state (right) with one water lost from the coordination sphere. (b) Oxidized state (left) with one water coordinated and the reduced state (right) in which this water is retained with an increased bond length. Both AspCAT and HisCAT are protonated and distances are given in Å.

IUCrJ
Volume 4| Part 4| July 2017| Pages 495-505
ISSN: 2052-2525
https://doi.org/10.1107/S2052252517007527