title: Generation of crystal structures using known crystal structures as analogues.
abstract: This analysis attempts to answer the question of whether similar molecules crystallize in a similar manner. An analysis of structures in the Cambridge Structural Database shows that the answer is yes - sometimes they do, particularly for single-component structures. However, one does need to define what we mean by similar in both cases. Building on this observation we then demonstrate how this correlation between shape similarity and packing similarity can be used to generate potential lattices for molecules with no known crystal structure. Simple intermolecular interaction potentials can be used to minimize these potential lattices. Finally we discuss the many limitations of this approach.
authors.affiliation: Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, Cambridgeshire CB2 1EZ, England.
authors.forename: Jason C
authors.initials: JC
authors.lastname: Cole
authors.affiliation: Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, Cambridgeshire CB2 1EZ, England.
authors.forename: Colin R
authors.initials: CR
authors.lastname: Groom
authors.affiliation: Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, Cambridgeshire CB2 1EZ, England.
authors.forename: Murray G
authors.initials: MG
authors.lastname: Read
authors.affiliation: Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, Cambridgeshire CB2 1EZ, England.
authors.forename: Ilenia
authors.initials: I
authors.lastname: Giangreco
authors.affiliation: Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, Cambridgeshire CB2 1EZ, England.
authors.forename: Patrick
authors.initials: P
authors.lastname: McCabe
authors.affiliation: Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, Cambridgeshire CB2 1EZ, England.
authors.forename: Anthony M
authors.initials: AM
authors.lastname: Reilly
authors.affiliation: Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, Cambridgeshire CB2 1EZ, England.
authors.forename: Gregory P
authors.initials: GP
authors.lastname: Shields
keywords: Cambridge Structural Database; crystal structure prediction; shape searching