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Sayre equation : ウィキペディア英語版
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. Its formulation is the following:
F_ = \sum_ F_F_
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_ \approx S_ S_
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 ==

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抄文引用元・出典: フリー百科事典『 ウィキペディア(Wikipedia)
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