The triplet structure invariant is estimated via the method of joint probability distribution functions when a model structure is available. The six-variate probability distribution function P(Eh, Ek, E-h-k, Eph, Epk, Ep,-h-k) is studied under the condition that imperfect isomorphism between the target and model structures exist. The results are compared with those available in the literature, which were obtained under the condition of perfect isomorphism. It is shown that the new formalism is more suitable for real cases, where perfect isomorphism is very rare.

Estimates of triplet invariants given a model structure

Burla Maria Cristina;Carrozzini Benedetta;Cascarano Giovanni Luca;Giacovazzo Carmelo;Mazzone Annamaria Maria;
2012

Abstract

The triplet structure invariant is estimated via the method of joint probability distribution functions when a model structure is available. The six-variate probability distribution function P(Eh, Ek, E-h-k, Eph, Epk, Ep,-h-k) is studied under the condition that imperfect isomorphism between the target and model structures exist. The results are compared with those available in the literature, which were obtained under the condition of perfect isomorphism. It is shown that the new formalism is more suitable for real cases, where perfect isomorphism is very rare.
2012
Istituto di Cristallografia - IC
direct methods
phasing
triplet invariants
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.14243/287234
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