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Crystallographic statistics
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aRsym = ∑|I – Imean|/∑ I, where I is the observed intensity and Imean is the average intensity of several symmetry-relate observations.
bRwork = ∑|Fo – Fc|/∑ Fo, where Fo and Fc are the observed and calculated structure factors, respectively.
cRfree = Calculated as above for 5% of data not used in any step of refinement.
