As already said earlier, try Platon.
Alternatively you may use Superflip (Lukas Palatinus, EPFL:
http://superspace.epfl.ch/superflip/) which contains a symmetry
determination routine, described in the december 2008 issue of J. Appl.
Cryst. Lukas or me may give you suggestions how to use it.
b
Dear Stephen,
years ago I wrote a program suite to determine symmetry from
observed intensities. It needs single crystal data and is not fully
automatic, i.e. it doesn't give you a list of sp gr but it calculates a
reliability index for symmetry elements and sp gr you want to check.
best
migu
In short: There may be crystallographic symmetry by disorder.
If both the complexes are randomly set to both the positions,
you may have indeed a symmetry center.
Joerg
Am Mittwoch, den 05.11.2008, 15:56 +0800 schrieb [EMAIL PROTECTED]:
> Dear all,
>
> Recently, I have refined the structure usin
Try Platon by Ton Spek.
Lubo
On Wed, 5 Nov 2008 [EMAIL PROTECTED] wrote:
Dear all,
Recently, I have refined the structure using powder data. In each asymmetric
unit of Pmc21, there are two chemically similar but crystallographically
different complexes. The center of these two complexes is
Dear all,
Recently, I have refined the structure using powder data. In each
asymmetric unit of Pmc21, there are two chemically similar but
crystallographically different complexes. The center of these two
complexes is rougly around 0,0,0.75. Therefore, the true space group
may not be Pmc2
