[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?

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.

 Stereopair images, isolated ions

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

 Stereopair images, the salts

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

Inorg. Syn. 8 204 (1966)
ox = oxalate dianion

Uncle Al
 (Toxic URL! Unsafe for children and most mammals)

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