Re: RIET: R-factors variation for bond-restrained vs unrestrained refinements

2001-04-16 Thread gregor
Lachlan, As data may be poor for many reasons, results may be unstable in many ways. In my experience, elimination of the restraints in the final refinement cycles gives always some change in parameters, most time small but sometimes it happens that a homeless atom begins to wander/vanish

RIET: R-factors variation for bond-restrained vs unrestrained refinements

2001-04-15 Thread Lachlan Cranswick
For people using bond-restraints on medium to large inorganic/zeolite structures to keep things physically reasonable during Rietveld refinement (for data of moderate quality): are there any comments on how R-factors tend to vary if restraints are released - or set to near zero values. Are