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 sigma(A), affecting the reliability of the estimates of cos(phi - phi(p)). Some practical applications are described.
The partial structure with errors: a probabilistic treatment
Rocco Caliandro;Benedetta Carrozzini;Giovanni Luca Cascarano;Liberato De Caro;Carmelo Giacovazzo;Dritan Siliqi
2005
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 sigma(A), affecting the reliability of the estimates of cos(phi - phi(p)). Some practical applications are described.File in questo prodotto:
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