Jmol now reads formal charge from CIF files using this field. Fractional numbers are rounded toward 0.
Alan Hewat wrote: > Firstly, I was wrong :-) in thinking that Jmol does not have access to > different ionic radii for different valence states (thanks Angel and > Phillip). Bob's table radii.xls does indeed contain the various > valence states. But does Jmol actually use the valence states > specified in CIF files ? eg: > >_atom_type_oxidation_number >As3- -3. >Na1+ 1. > > > > For example, as Angel's table shows: > http://biomodel.uah.es/jmol/radii/jmol_radii.en.html > there should be a big difference between As-3 > http://icsd.ill.fr/icsd/index.php?action=Search&elements=as-3 > <http://icsd.ill.fr/icsd/index.php?action=Search&elements=as-3> > as in Na3As, and As+3 as in CsAs4F13 > http://icsd.ill.fr/icsd/index.php?action=Search&elements=as%2B3 > <http://icsd.ill.fr/icsd/index.php?action=Search&elements=as%2B3>I > have taken those examples because there can be no doubt about the > valence state of As, it is clearly marked in the CIF files, and these > files are freely available from the demo WWW version of ICSD. > > For CIF files, Jmol draws As-3 with much the same radius as As+3. I > suspect it is using the uncharged atom radius, so As-3 and As+3 are > drawn the same size, intermediate between Na+1 and Cs+1 > > Alan. > BTW, David Brown tells me that the best values for ionic radii are > still those of Shannon and Prewitt 1969, Acta Cryst. B25, 925-946 (for > oxides) and Shannon 1976 Acta Cryst. A32, 751-767 (for halides), so I > guess the values in Jmol are fine (I haven't checked). > > _____________________________________________________________ > Dr Alan Hewat, ILL Grenoble, FRANCE<[EMAIL PROTECTED]>fax+33.476.20.76.48 > +33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif/people/hewat/ > _____________________________________________________________ > >------------------------------------------------------------------------ > >------------------------------------------------------------------------- >Take Surveys. Earn Cash. Influence the Future of IT >Join SourceForge.net's Techsay panel and you'll get the chance to share your >opinions on IT & business topics through brief surveys -- and earn cash >http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV > >------------------------------------------------------------------------ > >_______________________________________________ >Jmol-users mailing list >[email protected] >https://lists.sourceforge.net/lists/listinfo/jmol-users > > ------------------------------------------------------------------------- Take Surveys. Earn Cash. Influence the Future of IT Join SourceForge.net's Techsay panel and you'll get the chance to share your opinions on IT & business topics through brief surveys -- and earn cash http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
