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Sayre equation

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Title: Sayre equation  
Author: World Heritage Encyclopedia
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Subject: David Sayre, Direct methods (crystallography), Herbert A. Hauptman, Jerome Karle
Collection: Crystallography
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Sayre equation

In crystallography, the Sayre equation, named after David Sayre who introduced it in 1952, is a mathematical relationship that allows to calculate probable values for the phases of some diffracted beams. It is used when employing direct methods to solve a structure and its formulation is the following:

F_{hkl} = \sum_{h'k'l'} F_{h'k'l'}F_{h-h',k-k',l-l'}

which states how the structure factor for a beam can be calculated as the sum of the products of pairs of structure factors whose indices sum to the desired values of h,k,l. Since weak diffracted beams will contribute a little to the sum, this method can be a powerful way of finding the phase of related beams, if some of the initial phases are already known by other methods.

In particular, for three such related beams in a centrosymmetric structure, the phases can only be 0 or \pi and the Sayre equation reduces to the triplet relationship:

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

where the S indicates the sign of the structure factor (positive if the phase is 0 and negative if it is \pi) and the \approx sign indicates that there is a certain degree of probability that the relationship is true, which becomes higher the stronger the beams are.

References

  • Sayre, D. (1952). "The squaring method: A new method for phase determination". Acta Crystallographica 5: 60–65.  
  • Werner, Massa (2004). Crystal Structure Determination. Springer. p. 102.  
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