I obviously didn't pay any attention to the specific numbers/space group
(and didn't read the rest of your message). Fred is absolutely right -
the only thing you can do in P21 is to switch a and c (and invert b to
maintain the right hand).
So maybe your crystal can be indexed both ways, but denzo picks a random
solution. If playing with reference zone doesn't help, try autoindexing
using different images, more/fewer peaks, different values for spot size
and resolution cutoffs... What you basically are trying to do is to
shake denzo into choosing the right solution.
On Thu, 2009-10-22 at 17:32 +0200, Vellieux Frederic wrote:
> Hi Yuan,
>
> I think you cannot merge the 2 data sets if the space group is indeed
> P21. If you have systematic extinctions along the b* axis both on the
> data set with b=87.085 and with b=79.857 then the crystals are simply
> different.
>
> Fred.
>
> Yuan Cheng wrote:
> > The problem is one dataset has cell dimension
> > (80.632,87.085,114.977),(90,90.026,90) and the other one has
> > (85.497,79.857,114.003) (90,90.004,90).
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