AUTOMATIC-DETERMINATION OF CRYSTAL-STRUCTURES USING KARLE-HAUPTMAN MATRICES Version 4.0

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AUTOMATIC-DETERMINATION OF CRYSTAL-STRUCTURES USING KARLE-HAUPTMAN MATRICES
DEGELDER R, DEGRAAFF RAG, SCHENK H
ACTA CRYSTALLOGRAPHICA SECTION A 49: 287-293, Part 2 MAR 1 1993

Document type: Article

Language: English

Cited References: 20

Times Cited: 21

Abstract:
This paper describes a method for automatic structure determination by the application of Karle-Hauptman matrices to the phase problem. A new method, the common-minor strategy, is used to combine the information contained in several Karle-Hauptman matrices. Sets of phases large enough to define the structure are obtained. If the matrices are linked properly, phases contained in a larger array of matrices can be adequately restricted to a common origin. The partial solutions obtained on Fourier transformation are extended to the complete structure in a fully automatic manner. A new algorithm is presented for the maximization of the determinant of a Karle-Hauptman matrix as a function of the phases.

Addresses:
DEGELDER R, GORLAEUS LABS, DEPT XRAY, POB 9502, 2300 RA LEIDEN, NETHERLANDS.

Publisher:
MUNKSGAARD INT PUBL LTD, COPENHAGEN

IDS Number:
KR354

ISSN:
0108-7673

Article 35 of 38