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Creators/Authors contains: "Rawls, Brian"

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  1. This paper compares variations on a structure model derived from an X-ray diffraction data set from a solid solution of chalcogenide derivatives of cis -1,2-bis(diphenylphosphanyl)ethylene, namely, 1,2-(ethene-1,2-diyl)bis(diphenylphoshpine sulfide/selenide), C 26 H 22 P 2 S 1.13 Se 0.87 . A sequence of processes are presented to ascertain the composition of the crystal, along with strategies for which aspects of the model to inspect to ensure a chemically and crystallographically realistic structure. Criteria include mis-matches between F obs 2 and F calc 2 , plots of | F obs | vs | F calc |, residual electron density, checkCIF alerts, pitfalls of the OMIT command used to suppress ill-fitting data, comparative size of displacement ellipsoids, and critical inspection of interatomic distances. Since the structure is quite small, solves easily, and presents a number of readily expressible refinement concepts, we feel that it would make a straightforward and concise instructional piece for students learning how to determine if their model provides the best fit for the data and show students how to critically assess their structures. 
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