One phase, multiple sets of measurements
Toby, B. H.,
International Tables for Crystallography
(2006).
Vol. G,
Section 3.3.9.3,
p.
[ doi:10.1107/97809553602060000735 ]
a reflection table and a loop with the observed and calculated diffraction intensities, as described in Section
3.3.9.1 .
As explained in Section 3.3.7, the resulting structural parameters could be placed in a block with one of the sets ...
Multiple sets of measurements and phases
Toby, B. H.,
International Tables for Crystallography
(2006).
Vol. G,
Section 3.3.9.4,
p.
[ doi:10.1107/97809553602060000735 ]
in the CIF in Example 3.3.7.1 . The program GSAS2CIF (Toby et al., 2003) can create CIFs for multiple sets of measurements and phases.
References
Toby,
B.
H., Von Dreele, R. B. & Larson, A. C. (2003). CIF ...
A single phase
Toby, B. H.,
International Tables for Crystallography
(2006).
Vol. G,
Section 3.3.9.1,
p.
[ doi:10.1107/97809553602060000735 ]
...
Use of pdCIF for Rietveld refinement results
Toby, B. H.,
International Tables for Crystallography
(2006).
Vol. G,
Section 3.3.9,
p.
[ doi:10.1107/97809553602060000735 ]
(Toby et al., 2003) can create CIFs for multiple sets of measurements and phases.
References
Toby,
B.
H. (2003). CIF applications. XII. Inspecting Rietveld fits from pdCIF: pdCIFplot. J. Appl. Cryst. 36 ...
Multiple phases
Toby, B. H.,
International Tables for Crystallography
(2006).
Vol. G,
Section 3.3.9.2,
p.
[ doi:10.1107/97809553602060000735 ]
and use of powder diffraction data
When more than one phase is present, multiple CIF blocks are needed. The resulting CIF will contain much the same information as would be found in a single-phase pdCIF, as described in Section
3.3.9.1 ...
