3.2.2 Whole pattern refinement with cell constraint

Glasgow Workshop



After a satisfying structure factors extraction in the P21/c space group,
1054 "|Fobs|" are at our disposal.

By using the more symmetrical space group P4/nmm,
447 "|Fobs|" were extracted up to 145° 2-theta.

The structure factor extraction in the P21/n
generates 1387 "|Fobs|" up to 147° 2-theta.

Cimetidine C10H16N6S
Extracting structure factors in the P21/n space group
provides 924 "|Fobs|".

And see also the 2 samples of the SDPD Round Robin.