[Jmol-users] No bonds drawn to metals from shelxl .res file

[Patrick J. Carroll]

SHELXL .res files do not have any charge info (as several respondents have 
remarked). Generally, to draw bonds to metals, the covalent radius is used 
and usually there is a rather large tolerance to what is considered bonding 
distance (maybe 20-25% of the sum of the covalent radii). For the most 
part, this enables the correct drawing of the great majority of bonds (and 
this also takes into account differences in covalent radii due to charge).

But it appears that Jmol does not use the covalent radii to decide bonding 
distances - the covalent radii stored in Jmolconstants.java are reasonable 
(a no. of them are even overestimated). For example, I have a Europium 
compound with Eu-O bond distances of 2.2 - 2.3 Angstroms; the covalent 
radii for Eu and O in Jmolconstants are 1.99 + 0.68 = 2.67 ! There must be 
something else going on!

Pat Carroll


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