Sayre equation

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Équation de Sayre (Fr); Equazione di Sayre (It).


In direct methods, the Sayre equation is used to calculate probable values for the phases of some reflections. Its formulation is the following:

Fhkl = Fh'k'l'Fhh',kk',ll'
h'k'l'

and states that the structure factor of a reflection hkl can be calculated as a function of structure factors whose Laue indices sum to the desired values of hkl. In particular, in a centrosymmetric structure, the phases of three reflections satisfying the above relation of Laue indices can only be 0 or π and the Sayre equation reduces to a relation between signs of structure factors:

S_{h} \approx S_{h'} S_{h-h'}

where the signs S are positive if the phase is 0 and negative if it is π and the \approx symbol indicates a certain degree of probability that the relationship is true, which becomes higher the stronger the reflections are.