Re: [ccp4bb] cif file for ALF3O

2023-08-15 Thread Marian Oliva
Dear Jinyu, Are you sure you have AlF3? I mean, when you prepare your mixture to get AlF3 actually you produce AlF3 and AlF4 (Goldstein, 1964). Indeed depending on the initial concentration of F ion you used you may have a 50% of AlF3 and 50% of AlF4, and any of them could be bound to your

Re: [ccp4bb] cif file for ALF3O

2023-08-15 Thread jeroen.mesters@uni
Did not design compound strings for some time, the atom O should be without brackets… O[Al](F)(F)F works Cheers Jeroen -- Dr. math. et dis. nat. Jeroen R. Mesters https://orcid.org/-0001-8532-6699 University of Lübeck Institute of Biochemistry https://www.biochem.uni-luebeck.de phone:

Re: [ccp4bb] cif file for ALF3O

2023-08-15 Thread jeroen.mesters@uni
oops, sorry, have to correct the smiles string... (O)[Al](F)(F)F Cheers Jeroen -- Dr. math. et dis. nat. Jeroen R. Mesters https://orcid.org/-0001-8532-6699  University of Lübeck Institute of Biochemistry https://www.biochem.uni-luebeck.de phone: +49-451-3101-3105 Ratzeburger Allee 160