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Figure 1
Graphical representation of the `whole-molecule' work flow. Boxes with a purple background represent the models refined against XRD data from the experiment, while the white boxes are purely computational.

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 73| Part 5| October 2017| Pages 794-804
https://doi.org/10.1107/S2052520617010745
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