The partial structure with errors: a probabilistic treatment.
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.
Caliandro
Rocco
R
Institute of Crystallography - CNR, Via G. Amendola 122/O, 70126 Bari, Italy.
Carrozzini
Benedetta
B
Cascarano
Giovanni Luca
GL
De Caro
Liberato
L
Giacovazzo
Carmelo
C
Moustiakimov
Marat
M
Siliqi
Dritan
D