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

被引：58

作者：

DEGELDER, R

DEGRAAFF, RAG

SCHENK, H

机构：

来源：

ACTA CRYSTALLOGRAPHICA SECTION A | 1993年 / 49卷

关键词：

D O I：

10.1107/S010876739200669X

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

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页码：287 / 293

页数：7

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