If you do not specify that you prefer C2, pointless change to I2. This is sometimes odd, for instance when running molrep or shelx (hkl2map) afterwards
Armando
I am out of the lab
> El 21/05/2014, a las 18:54, Roberto Battistutta <[log in to unmask]> escribió:
>
> Dear All,
> a question about C2 and I2 space groups.
> Processing a dataset, XDS output says C2, with dimensions 122.8, 56,9 81,5 and beta 125.1°.
> Aimless reindexes to I2 with 81.6, 56.9, 101.1 and 96.2°.
> Phenix (refine) returns a warning "NOTE: non-standard setting used: I 1 2 1".
> In the PDB there are indeed several examples of I2 choices.
>
> The two space groups are equivalent as indicated in the International Tables (all with number 5), but why different programs use different conventions? Is there any rationale? By the way, the volumes of the two unit cells are very similar.
>
> Thanks,
> Roberto.
>
>
> Roberto Battistutta
> Associate Professor
> Department of Chemistry
> University of Padua
> via Marzolo 1, 35131 Padova - ITALY
> tel. +39.049.827.5262
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