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)

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

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.

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