Relating the measured intensities to those required for structure determination

What is it about?

The full intensity associated with the structure factors cannot be obtained just from the scattering close to the Bragg condition. It is distributed because these Bragg maxima are part of a diffraction pattern. Not taking this distributed intensity into account can lead to errors. This article shows how the full intensity can be recovered for data collected with serial crystallography, powder diffraction and single crystal measurements.

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Why is it important?

Structure determination relies on accurate structure factors, and hence reliable intensities, to determine a trustworthy structural model. Any inaccuracies can lead to errors in the structural model, and even more worrying if the errors are systematic because of the incompleteness of the theory the structural model could be biased rather than just introducing uncertainty.