One polyhedron, two polyhedra, what's a polyhedrae when it's at home?
--
Bob Gould
[EMAIL PROTECTED] and [EMAIL PROTECTED] reach the same mailbox - do not send to
both.
Crystallography News, 33 Charterhall Road, EH9 3HS Tel 0131 667 7230
Structural Biochemistry, Swann Bldg Kings Buildings Tel 0131 650 7058
Quoting Alan Hewat <[EMAIL PROTECTED]>:
Jmol has been developed from Chime, Rasmol etc for organic
chemistry, but has recently been extended to draw polyhedrae, which
is essential for understanding co-ordination for inorganic
structures. Both the ICSD and AMC inorganic/mineralogical databases
are experimenting with Jmol for CIF, and you are invited to test the
on-line display on eg
http://icsd.ill.fr/icsd/index.php?action=Search&elements=cu+o+h&elementc=5[1]
Click on the Demo option in the log-in box, and then on any of the
"Struct.Formula". The structure display should work for most
computers and browsers without the need to install any extra
applications, except the java run-time environment[2], which your
browser may already support. You can of course also search for
compounds other than copper oxides :-)
The Jmol script tries to find co-ordination polyhedra in the most
general case, and does not always display the best possible solution.
It is not meant to compete with dedicated structure drawing
applications, but it is free :-) and very often works completely
automatically. But please tell me if you find systematic problems
with particular types of structure, or if you have other suggestions.
A brief description with Jmol links is on
http://icsd.ill.fr/icsd/help/CIF-help.html[3]
Alan.
_____________________________________________________________ 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/AlanHewat.htm[4]
_____________________________________________________________
Links:
------
[1]
http://icsd.ill.fr/icsd/index.php?action=Search&elements=cu+o+h&elementc=5
[2] http://java.com/en/download/
[3] http://icsd.ill.fr/icsd/help/CIF-help.html
[4] http://www.ill.fr/dif/AlanHewat.htm
