Simulated Powder Pattern Using h,k,l,I(obs) data (hkl2Powder)

A Simulated Powder Pattern is generated based on a file containing F(obs)**2 data, usually supplied as name.hkl or name.fcf. The Cell and Symmetry data that are needed for the calculation are extracted from the associated name.res, name.cif, name.fcf or name.spf file.

Common associations are name.res with name.hkl or name.cif with name.fcf.

I(obs) data are calculated from F(obs) or F(obs)**2 data involving the reverse application of the Lp-correction. The applied Lp-correction is that for the Debije-Scherrer technique. A Lorenzian style reflection profile, L(x) = I(obs) / (1 + A * x**2), is used.

The reflection data are averaged first according to the Laue symmetry associated with the space group symmetry as supplied. The number of missing data is reported (commonly low order reflections, often not in the data set for various reasons - e.g. behind the beamstop etc). Subsequently, the data set is expanded to a halfsphere of reflections (recorded in a file with extension .hkp).

A powder file can be generated in CPI format on a file with extension .cpi

  1. Given a file name.fcf reflection CIF, no additional file will be needed: invoke platon -P name.fcf.

  2. Given a name.cif and name.fcf a powder pattern is generated by invoking platon -P name.cif.

  3. Given a name.ins and name.hkl a powder pattern is generated by invoking platon -P name.ins.

Alternative keyboard instruction: POWDER IOBS (ttm)

The optional parameter ttm can be used to select the twotheta range:

1 = 20, 2 = 40, 3 = 60, 4 = 80 and 5 = 180 degrees.

Command line options:

platon -P name.res - Direct path to I(obs) powder pattern on display.

platon -o -P name.ins - Will produce an I(obs) powder pattern as a postscript file and a .cpi SIETRONICS style file.

GRAPHICS TOOLS PLATON HOMEPAGE

26-Jul-2023 A.L.Spek