Journal of Applied Crystallography

Volume 35, Part 2 (April 2002)

research papers

J. Appl. Cryst. (2002). 35, 243-252 [ doi:10.1107/S0021889802001759 ]

The application of structure envelopes in structure determination from powder diffraction data

S. Brenner, L. B. McCusker and C. Baerlocher

Abstract: A structure envelope is a special type of periodic nodal surface that separates regions of high electron density from those of low electron density. Once such a surface has been generated, it can be used in combination with direct-space methods to facilitate structure solution from powder data. To generate an informative structure envelope, the phases of the structure factors of a few strong low-order reflections must be determined; an algorithm has been developed for this purpose. The program SayPerm combines (a) the use of error-correcting codes (e.c.c.'s) to sample phase space efficiently, (b) a pseudo-atom approximation of structure fragments to simulate atomic resolution at ca 2.5 Å, and (c) phase extension and phase set ranking using the Sayre equation. The effect of using a structure envelope in structure solution was first tested in combination with a subroutine for finding zeolite topologies in the program FOCUS. Then extension to molecular structures in combination with a simulated-annealing program was explored. This resulted in the development of the program Safe and the subsequent determination of the structure of a tri- [beta] -peptide (C₃₂N₃O₆H₅₃) with 17 variable torsion angles.

Keywords: powder diffraction; structure envelope; electron density distribution; computer programs; phase estimation with low-resolution data; zeolites; simulated annealing.