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The partial structure with errors: a probabilistic treatment
Rocco Caliandro1, Benedetta Carrozzini, Giovanni Luca Cascarano
1Institute of Crystallography - CNR, Via G. Amendola 122/O, 70126 Bari, Italy.
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.
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