Question

Explain powder method for determination of crystal structure.

24 Jan 2018
Answer :
Word Count : 390

The Powder Solve method, available within Reflex Plus from Accelrys, allows the determination of crystal structures of complex molecular solids directly from high-quality experimental powder diffraction data.

Here are the Powder Solve results for cimetidine. On the left is the comparison of powder patterns, on the right is the structure. Click on either for a more detailed picture.

The ideal method for solving crystal structures is single-crystal X-ray diffraction. However, attempts to grow quality crystals for single-crystal analysis can prove difficult. Often these crystallization experiments produce powders that are analyzed using X-ray powder diffraction. Subsequently, the ability to determine the crystal structure from powder data is highly desirable

Given an indexable high-quality powder pattern, and the molecular fragments comprising the asymmetric unit, Powder Solve employs

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