[Protein-crystallography] Calculated xtal structure?

Uncle Al UncleAl0 at hate.spam.net
Tue Jun 28 17:08:15 EST 2005


Does anybody have software to calculate a probable crystal lattice
given only molecular structure?

CrystalG
Acta Cryst. B58 647-661 (2002)
Cryst. Eng. Comm 44 (2001)

Oppositely charged spheres of similar radius usually form close-packed
lattices.  What crystal lattice will obtain if the spheres are
chiral?  Consider a 1:1 salt of oppositely charged trivalent
three-bladed homochiral propellers.  The 1:1 trivalent cations and
anions will give a tightly bound crystal lattice (e.g., Madelung
energy).  What will be the space group of that lattice?  It must be
one of the 65 chiral space groups.


Please post 'em if you've got 'em.


http://www.mazepath.com/uncleal/xions.png
 Stereopair images, isolated ions

/\-[Co(en)3](3+) /\-[Co(ox)3)(3-)
 or 
/_\-[Co(en)3](3+) /_\-[Co(ox)3)(3-)

http://www.mazepath.com/uncleal/xsalt.png
 Stereopair images, the salts

Inorg. Syn. 6 186 (1960)
[Co(en)3](3+)
en = 1,2-diaminoethane
Acta Cryst. E57 m448-m450 (2001)

Inorg. Syn. 8 204 (1966)
[Co(ox)3](3-)
ox = oxalate dianion

-- 
Uncle Al
http://www.mazepath.com/uncleal/
 (Toxic URL! Unsafe for children and most mammals)
http://www.mazepath.com/uncleal/qz.pdf



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