SYMMETRY AND THE GENERALIZED MAXIMUM DETERMINANT RULE Version 4.0

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SYMMETRY AND THE GENERALIZED MAXIMUM DETERMINANT RULE
DEGELDER R, ELOUT MO, DEGRAAFF RAG, SCHENK H
ZEITSCHRIFT FUR KRISTALLOGRAPHIE 207: 237-243, Part 2 1993

Document type: Article

Language: English

Cited References: 9

Times Cited: 1

Abstract:
In the general case of a Karle-Hauptman matrix containing no symmetry equivalent reflections, maximizing the determinant as a function of the phases does not necessarily lead to an unambiguous solution of the phase problem. Individual phases may be shifted from their correct values in a seemingly completely arbitrary way. This problem is discussed in simple mathematical terms and a method is proposed allowing the identification of those elements in a Karle-Hauptman matrix possibly suffering from the effects discussed, given the space-group symmetry and the composition of the matrix.

The conclusion reached in this paper is that only the presence of a sufficiently large number of symmetry equivalent reflections and/or Friedel opposites in a Karle-Hauptman matrix causes the Generalized Maximum Determinant Rule to be an effective tool in ab initio phase determination.

Author Keywords:
DIRECT METHODS, KARLE-HAUPTMAN MATRICES, MAXIMUM DETERMINANT RULE

KeyWords Plus:
HAUPTMAN

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

Publisher:
R OLDENBOURG VERLAG, MUNICH 80

IDS Number:
MJ664

ISSN:
0044-2968

Article 33 of 38