Data reduction to |Fhkl| values
Le Bail, A.,
International Tables for Crystallography
(2019).
Vol. H,
ch. 3.5,
pp. 282-287
[ doi:10.1107/97809553602060000950 ]
David et al. (2002), Pecharsky & Zavalij (2003), Clearfield et al. (2008) and Dinnebier & Billinge (2008) or in selected reviews (Toraya, 1994 ; Langford & Louër, 1996 ;
Le Bail, 2005).
3.5.2 ...
Supporting indexing and space-group determination
Le Bail, A.,
International Tables for Crystallography
(2019).
Vol. H,
Section 3.5.4.1,
pp. 286-286
[ doi:10.1107/97809553602060000950 ]
to |Fhkl| values
As they yield the smallest possible profile R p and R wp factors (smaller than from the Rietveld method, which is limited by the crystal-structure refinement), the Pawley and
Le Bail methods provide ...
[
more
results from section 3.5.4 in volume H]
Consequences of (exact or accidental) overlap
Le Bail, A.,
International Tables for Crystallography
(2019).
Vol. H,
Section 3.5.3.1,
pp. 284-284
[ doi:10.1107/97809553602060000950 ]
positions. Indeed, working on the raw powder pattern does not need reduction to | F hkl | values in theory, but in practice either the Pawley or
Le Bail methods are applied first in order to fix the zero point, background, cell and profile parameters ...
[
more
results from section 3.5.3 in volume H]
Unrestrained cell
Le Bail, A.,
International Tables for Crystallography
(2019).
Vol. H,
Section 3.5.2.1,
pp. 282-282
[ doi:10.1107/97809553602060000950 ]
using intensities extracted by using these old WPPD methods without cell constraints (see the SDPD database;
Le Bail, 2007). It can be argued that freeing the peak positions allows one to take into account subtle effects in position displacement ...
[
more
results from section 3.5.2 in volume H]
Introduction
Le Bail, A.,
International Tables for Crystallography
(2019).
Vol. H,
Section 3.5.1,
pp. 282-282
[ doi:10.1107/97809553602060000950 ]
David et al. (2002), Pecharsky & Zavalij (2003), Clearfield et al. (2008) and Dinnebier & Billinge (2008) or in selected reviews (Toraya, 1994 ; Langford & Louër, 1996 ;
Le Bail, 2005).
References ...
Conclusion
Le Bail, A.,
International Tables for Crystallography
(2019).
Vol. H,
Section 3.5.5,
pp. 286-286
[ doi:10.1107/97809553602060000950 ]
to |Fhkl| values
`Which is best: the Pawley or the
Le Bail method?' is not a question with a simple conclusive answer. The fact is that both methods are able to estimate structure-factor amplitudes, which can lead to structure solution ...
