Yes - we are puzzling over the same phenomena.
Look at this web site set up by Marjorie Harding
http://tanna.bch.ed.ac.uk/
It lists the likely coordination patterns.
We certainly have ideal Na bonding in our structure - but unfortunately
we wanted to find Ca which has a very similar pattern!!
Grrr
Eleanor
Jacob Keller wrote:
> Dear Crystallographers,
>
> I am looking at a 1.0 Angstrom structure which contains many waters, but
> I am wondering whether some of them might really be sodium ions. Is
> there any straightforward way to distinguish between these two, and if
> so, what is the software which implements this? Although the electron
> density difference between sodium and water should be very small,
> perhaps the binding geometry would provide a clearer distinction? Has
> anybody encountered this question before?
>
> Regards,
>
> Jacob Keller
>
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> Jacob Pearson Keller
> Northwestern University
> Medical Scientist Training Program
> Dallos Laboratory
> F. Searle 1-240
> 2240 Campus Drive
> Evanston IL 60208
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