different version of SADABS

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different version of SADABS

Postby tong » 08 Jun 2009, 02:10

Does anyone know differences of different version of SADABS?
I have encontered difference, I want know any details of it.
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Re: different version of SADABS

Postby johnewarren » 08 Jun 2009, 13:59

This is not a very constructive answer, sorry, but there has been a lot of changes to SADABS especially in the last couple of years. A lot of new features added.

Saying that I was looking for some documentation trying to find explicitly what has changed and have found nothing so far?
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Re: different version of SADABS

Postby tong » 09 Jun 2009, 00:25

Thanks. :)
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Re: different version of SADABS

Postby rkaminski » 11 Jun 2009, 00:43

Prof. Sheldrick recommend to use the latest version, especially for the charge density studies. Below I put his comment on the made changes for charge densities:

The changes introduced for charge density included the writing of a
merged reflection datafile suitable for input to the charge density
program program XD. This allows the space group to be input to remove
systematic absences (which can cause XD to crash) and optionally removes
the negative intensities. If the crystal faces have been indexed using
the APEX2 software, SADABS can calculate the mean path length for each
reflection needed for the refinement of extinction in XD (if the
absorption is very small, it is better to keep mu fixed rather than
refine it for this purpose). In addition there is an option to refine
the phosphor angle of incidence correction factor, this is most useful
for very short wavelengths (if you have a standard MoKa instrument it
should already be covered adequately by the flood-field correction).
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