AUTOMATIC SOLUTION AND REFINEMENT OF CRYSTAL-STRUCTURES BY MEANS OF THE PACKAGE UNIQUE

被引：11

作者：

CASCARANO, G

GIACOVAZZO, C

CAMALLI, M

SPAGNA, R

WATKIN, DJ

机构：

[1] CNR,IST STRUTTURIST CHIM G GIACOMELLO,AREA RIC,I-00016 MONTEROTONDO,ITALY

[2] CHEM CRYSTALLOG LAB,OXFORD OX1 3PD,ENGLAND

来源：

ACTA CRYSTALLOGRAPHICA SECTION A | 1991年 / 47卷

关键词：

D O I：

10.1107/S010876739100096X

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

An automatic procedure for crystal structure solution and refinement has been devised. It is able to take decisions at each critical point of the analysis by taking careful account of all information available at that point. The procedure has been implemented into the package UNIQUE (CRYSTALS + SIR88) and has been applied successfully to a wide variety of crystal structures. In most cases, the complete structure is recovered and refined without any user intervention. R values usually lie in the range 0.08-0.15.

引用

页码：373 / 381

页数：9

共 29 条

[1] STEREOSELECTIVE ALDOL CONDENSATION OF 3,4-DIHYDRO-3-OXO-2H-1,4-BENZOTHIAZINES - X-RAY DETERMINATION OF THE ALDOL STEREOSTRUCTURE [J].