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Figure 3
(a) Result of the partial Rietveld refinement with two dummy atoms to determine the exact location of the P.Y. 181 molecules; several unsatisfied N—H hydrogen-bond donors can be identified. A yellow dummy atom represents the equivalent of 41 electrons, a blue dummy atom the equivalent of 50 electrons. (b) Result of the final Rietveld refinement after the DMSO (yellow) and the NMP (blue) molecules had been located successfully; the N—H hydrogen-bond donors are now satisfied by the C=O and S=O groups of the solvent molecules. Hydrogen bonds are shown as red dashed lines.

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 71| Part 1| February 2015| Pages 89-94
doi:10.1107/S2052520615000724
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