The obtained results confirm the preliminary hypothesis that the energy-filtering affects the kinematical and dynamical data refinement process in a different way. The change in all R factors is not considerable, but still measurable. Adding an energy-filter negatively affects kinematical refinement, but improves the dynamical one.
|
Crystal 1 |
Crystal 2 |
||||
|
Filter off |
Filter on |
Difference |
Filter on |
Filter off |
Difference |
|
Kinematical refinement |
|||||
R(obs) |
24.94 |
25.13 |
-0.19 |
26.11 |
25.95 |
-0.16 |
wR(obs) |
29.00 |
29.51 |
-0.51 |
30.02 |
28.91 |
-1.11 |
R(all) |
32.47 |
30.78 |
1.69 |
29.35 |
31.46 |
2.11 |
wR(all) |
29.91 |
30.35 |
-0.44 |
30.37 |
29.36 |
-1.01 |
|
Dynamical refinement |
|||||
R(obs) |
10.27 |
9.78 |
0.49 |
12.46 |
12.94 |
0.48 |
wR(obs) |
11.73 |
11.12 |
0.61 |
14.16 |
15.33 |
1.17 |
R(all) |
16.71 |
16.24 |
0.47 |
15.35 |
16.26 |
0.91 |
wR(all) |
13.34 |
12.78 |
0.56 |
14.82 |
15.94 |
1.12 |
[1] L. Palatinus, P. Brázda, M. Jelínek, J. Hrdá, G. Steciuk and M. Klementová, "Specifics of the data processing of precession electron diffraction tomography data and their implementation in the program PETS2.0," Acta Cryst. B, vol. B75, pp. 512-522, 2019.
[2] V. Petricek, M. Dusek and L. Palatinus, "Crystallographic Computing System JANA2006: General features," Z. Kristallogr., vol. 229, no. 5, pp. 345-352, 2014.
This work was supported by the Czech Science Foundation, project number 21-05926X.