CRYSTALS, DATABASES, COMPUTER software, CRYSTALLINE electric field, ORGANIC chemistry, and MATHEMATICAL models
Abstract
In order to establish the effect of exchanging one functional group by another on the crystal structure, one would like to be able to search the Cambridge Structural Database for all pairs of crystal structures where this substitution has been made. A program called GRX (group exchange) was written for that purpose. [ABSTRACT FROM AUTHOR]
OPTICAL diffraction, MONTE Carlo method, PATTERSON function, MATRIX inversion, CHEMICAL decomposition, and ORGANIC chemistry
Abstract
The success of ab initio crystal structure solution by powder diffraction data is strictly related to the quality of the integrated intensity estimates. A new method that is able to improve the pattern decomposition step has been developed. It combines the inversion of a suitably modified Patterson map with the use of the Hamming codes [13,10] and [40,36] in order to explore more decomposition trials. The new approach has been introduced in EXPO2005, an updated version of EXPO2004, and successfully applied to a set of known organic and inorganic structures. [ABSTRACT FROM AUTHOR]
