Re: [sdpd] hydrogen bonds distances

[Jon Wright <wright...@esrf.fr>]

Evelyn,

>Does anybody have any opinion about if this variation in the hydrogen bond 
>length is significant for structures solve with powder samples? 
>  
>
On top of the very sensible comments already - your experimental data 
should have an opinion on this via a significance test. Fix the H-bond 
length at the values you expect and refine everything else, then see if 
it has a "significant" impact on the goodness of fit. Chemically it 
sounds like they should be the same (just extending the chain by a C2H4 
unit?), so it would be very surprising if this really impacts on the 
fit. Perhaps the compounds have different degrees of crystallinity which 
is leading to the artifacts through an imperfect model. Or can there be 
traces of other polymorphs present?

Good luck,

Jon




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