The partial structure with errors: a probabilistic treatment

Acta Crystallogr A. 2005 May;61(Pt 3):343-9. doi: 10.1107/S0108767305009013. Epub 2005 Apr 21.

Abstract

The method of the joint probability distribution functions has been applied to the case in which observed (with errors) and calculated structure factors are available, the latter referred to a part of the structure with finite errors in the coordinates, the thermal parameters and the scattering factors. Results obtained by other authors are confirmed and generalized. A new relationship is found to estimate the parameter sigmaA, affecting the reliability of the estimates of cos(varphi-varphip). Some practical applications are described.