Structure solution with PATSEE
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K. Wagner
Abstract
Patterson search is a powerful tool for solving difficult crystal structures since it actively uses chemical information. Our program PATSEE, which attempts to combine the merits of Patterson and direct methods in order to locate a fragment with known geometry in the unit cell, has solved a large number of crystal structures during the last decade and proved to be reliable and widely applicable. We have tested PATSEE successfully on 20 structures of different size and complexity contained in a test data bank using fragments either taken from related crystal structures or calculated by force-field methods. Even structures with several torsional degrees of freedom (like those of oligopeptides) could be solved convincingly. As a result, general experiences – such as requirements for the minimum size and the accuracy of a search fragment, the reliability of the various figures of merit, the chances to locate single atoms and to tackle larger structures – were gained, which should help in finding an optimum strategy for the solution of problem structures with PATSEE.
© 2001 Oldenbourg Wissenschaftsverlag GmbH
Artikel in diesem Heft
- Structure solution with PATSEE
- The quasicrystal-to-crystal transformation. II. Landau theory
- Superstructure of strontium chromate aluminate sodalite at low temperatures
- The structure of the palladium-rich boride Pd5B (Pd16B3)
- Crystal structure and twinning of Bi4O5Br2
- Synthesis and properties of 6-fluoro-7-chloro-4-oxo-4H-chromene 3-carboxylic acid. X-ray structure of achiral heterotopic 3-diethoxymethyl-6-fluoro-7-chloro-4-oxo-4H-chromene
- Books Received
Artikel in diesem Heft
- Structure solution with PATSEE
- The quasicrystal-to-crystal transformation. II. Landau theory
- Superstructure of strontium chromate aluminate sodalite at low temperatures
- The structure of the palladium-rich boride Pd5B (Pd16B3)
- Crystal structure and twinning of Bi4O5Br2
- Synthesis and properties of 6-fluoro-7-chloro-4-oxo-4H-chromene 3-carboxylic acid. X-ray structure of achiral heterotopic 3-diethoxymethyl-6-fluoro-7-chloro-4-oxo-4H-chromene
- Books Received
