Thanks Eleanor, your tip has got me there. I was attempting the problem
the wrong way round.
To get it to work
I had to reindex the P212121 h=-l k=k l=h
Then rigid body refinement of the P213 symmetry generated trimer dropped
it to 40% and NCS refinement to around 25%
My reasoning for avoid
, January 17, 2013 3:09 PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: [ccp4bb] P212121 and P213
I have a structure which normally crystallises in P213 but one data set
the edges became slightly non-equivalent in length by a couple of
angstroms and the data process in P212121
P212121 symmetry operators
Polymorphs are another possibility. The packing could be very similar but
the space
group could be different.
Enrico.
On Thu, 17 Jan 2013 15:30:20 +0100, Eleanor Dodson
wrote:
Hard to say without data - but I would generate the 3 symmetry copies of
the molecule you would have in P213,
Hard to say without data - but I would generate the 3 symmetry copies of the
molecule you would have in P213,
then do rigid refinement of those coordinates with the P212121 cell
dimensions and symmetry. There are so many possibilities for origin shifts
But you don't say how non-equivalent the
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Dear Nicholas,
not sure whether it will work - learning by doing:
You might integrate the P213 data set in the subgroup P212121 with the
real P212121 data as reference data set. At least XDS will then choose
consistent indexing.
As last step you repea
I have a structure which normally crystallises in P213 but one data set
the edges became slightly non-equivalent in length by a couple of
angstroms and the data process in P212121
P212121 symmetry operators appears to be a subset of P213
http://img.chem.ucl.ac.uk/sgp/large/019az1.htm
http://img.
