D. Braga et al., CRYSTAL CONSTRUCTION AND MOLECULAR RECOGNITION FOR [CR(CO)(6)], Journal of the Chemical Society. Dalton transactions, (7), 1995, pp. 1215-1220
The molecular organization in crystals of the prototypical organometal
lic molecule [Cr(CO)(6)] has been investigated by means of packing-pot
ential-energy calculations and computer graphics analysis. The atom-at
om pairwise-potential-energy method has been used to study the interac
tion energy between moleculr pairs and the molecular self-recognition
process which leads to crystal construction. Alternative crystal struc
tures have been generated and compared with the experimentally observe
d structure in terms of packing cohesion.