[phenixbb] Iridium hexamine problems with eLBOW

[Benoît Masquida]

I experience problems generating a correct CIF file for iridium hexamine (IRI in the eLBOW database).

The geometry is supposed to be octahedral and eLBOW outputs a prism regardless of the options checked in the GUI. eLBOW actually does the same for the octahedral Mg(OH2)6.

Does someone know how to rule this out?

Thanks to everybody.

Ben


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Benoît Masquida
Chargé de Recherche CNRS
IBMC Strasbourg UPR 9002 ARN
b.masquida at ibmc-cnrs.unistra.fr
+33 (0)3 88 41 70 45
+33 (0)6 70 23 79 50
+33(0)3 88 60 22 18 (fax)