"ionic" in Jmol is a bit of a misnomer. I have never liked it. It refers to
a mix of covalent bonding radii and ionic radii, and really there is no
"turning it off". The spreadsheet detailing this is online. See
http://sourceforge.net/p/jmol/code/HEAD/tree/trunk/Jmol/_documents/
perhaps ionicradia11.xls
Note that for these ionic values to apply, you need formal charges:
load http://chemapps.stolaf.edu/jmol/docs/examples-12/data/nacl.cif packed
{_Na}.formalCharge = 1
{_Cl}.formalCharge = -1
spacefill ionic
On Fri, Apr 18, 2014 at 9:19 AM, Pshemak Maslak <n...@psu.edu> wrote:
> On 4/18/2014 5:47 AM, Angel Herráez wrote:
>
> Hi Pshemak
>
> try this:
>
> spacefill ionic;
> print {*}.radius.all;
>
> If you want the full list of original values used, you probably need to check
> the source code. The Scripting Doc page has a link to an Excel table (it may
> be not up to date, I know there was a recent change in something related to
> bonding radii) athttp://chemapps.stolaf.edu/jmol/docs/misc/radii.xls
>
>
>
> Thanks! That helps.. It looks like there are some unusual
> discrepancies. For example:
>
> Br(-1) 1.96 A on the xls list and 1.21 A in Jmol when read from KBr,cif
> file
> Cl(-1) 1.81 A on the xls list and 0.99 A in Jmol when read from CsCl.cif
> file (it shows correctly at 1.81 A from NaCl.cif file)
>
> Any idea of what is happening?
>
> PM
>
> PS. (Can I enclose the cif files with the email?).
>
>
> ------------------------------------------------------------------------------
> Learn Graph Databases - Download FREE O'Reilly Book
> "Graph Databases" is the definitive new guide to graph databases and their
> applications. Written by three acclaimed leaders in the field,
> this first edition is now available. Download your free book today!
> http://p.sf.net/sfu/NeoTech
> _______________________________________________
> Jmol-users mailing list
> Jmol-users@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/jmol-users
>
>
--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
------------------------------------------------------------------------------
Learn Graph Databases - Download FREE O'Reilly Book
"Graph Databases" is the definitive new guide to graph databases and their
applications. Written by three acclaimed leaders in the field,
this first edition is now available. Download your free book today!
http://p.sf.net/sfu/NeoTech
_______________________________________________
Jmol-users mailing list
Jmol-users@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/jmol-users
