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. 2013 Jul 24;13(9):4071–4083. doi: 10.1021/cg4009015

Figure 15.

Figure 15

Overlay of the experimental crystal structure of pyrogallol tetarto-hydrate27 (colored by element) and computationally derived hydrate structure (green). Energy-minimized tetarto-hydrate (Figure 14a) structure (P4/n) was run through the ADDSYM function of PLATON,80 resulting in P42/n Z′=2, with a water site occupancy of 0.5.