[Cod-bugs] KX and Angstrom

[Saulius Gražulis]

On 07/12/2018 07.39, Klaus-Dieter Liss - GTIIT wrote:
> I wonder, whether in the old references, you have taken int account the 
> conversionfrom kX to Angstom:
> 
> For example, take
> 9012001
> 9012002
> For Al, a is listed as 4.04145 A, which is a little small as compared to 
> modern values. Multiplying it with the kX to A conversion factor, 
> 1.00202, it evaluates to
> a=4.0496137 A, which is much closer and consistent with modern values.
> 
> greetings, Klaus-Dieter

Thank you for pointing this out! Indeed, the _cell_length_a reported in
the 9012002 seems to be as reported in the paper, in kX.

However, Mg cell constants in 9012001 are already recalculated, aren't they?

We'll fix the Al cell constants in 9012002 (the CIF specification says
that they must be in Å, so we need to convert kx->Å). I'll leave the
original values in comments and possibly in a spetarate data item,
_cod_cell_length_a_kX.

Sincerely,
Saulius

-- 
Dr. Saulius Gražulis
Vilnius University Institute of Biotechnology, Saulėtekio al. 7
LT-10257 Vilnius, Lietuva (Lithuania)
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