Journal of Applied Crystallography

Volume 37, Part 4 (August 2004)

research papers

J. Appl. Cryst. (2004). 37, 545-550 [ doi:10.1107/S0021889804009847 ]

CRYSTALS enhancements: refinement of atoms continuously disordered along a line, on a ring or on the surface of a sphere

L. Schröder, D. J. Watkin, A. Cousson, R. I. Cooper and W. Paulus

Abstract: The program CRYSTALS [Betteridge, Carruthers, Cooper, Prout & Watkin (2003). J. Appl. Cryst. 36, 1487] has been extended to include an option for the refinement of a continuous electron density distribution lying along a line, a ring or on the surface of a sphere. These additional non-atomic electron distributions can be refined in any combination with traditional anisotropically distributed spherical atoms, including the refinement of `partial' atoms overlapping with the special electron distributions.

Keywords: computer programs; refinement; electron density distribution; charge density distribution.