Zitat von Markus Valkeap�� <[EMAIL PROTECTED]>: > > Lakshminarasimhan Narayanan said: > > Dear All, > > > > I request you to clarify the following doubts that I have regarding > > refinement ( I am using FullProf program): > > > > 1. While refining the x,y,z coordinates of an atom, the codes should be > > same for all three or different? > > > > Different in most cases. Allthough, if the coordinates are related by > symmetry, like for example: if x=x1, y=x1+1/2, z=z1, x and y should have > the same code (can't check this right now, just how I remember it is). > > > 2. While refining the Boverall for the X-ray data, I am ending with a > > negative value, is it acceptable? > > > > No. To help with that one really should have the data and pcr-file to look > at. Try the refinement sequence as it is given in the help file (pdf) of > the latest FullProf version.
In case you have structures containing heavy atoms, absorption effects can easily yield in negatve Debeye-Waller factors if not corrected for. Regards -Holger ******************************************************************* Holger Kohlmann Fachrichtung 8.1 - Chemie Institut f�r Anorganische und Analytische Chemie und Radiochemie Postfach 151150 66041 Saarbruecken Germany [EMAIL PROTECTED] tel.: [+49] (681) 302 3378 fax [+49] (681) 302 4233 ******************************************************************* --------------------------- This mail sent through IMP: https://webmail.rz.uni-saarland.de
