AUTOMATIC DETERMINATION OF CRYSTAL STRUCTURE

被引：4

作者：

JOHNSON, Q

SMITH, GS

KAHARA, E

机构：

[1] Lawrence Radiation Laboratory, University of California, Livermore, CA

来源：

SCIENCE | 1969年 / 164卷 / 3884期

关键词：

D O I：

10.1126/science.164.3884.1163

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

Several crystallographic computer programs have been organized into one large automatic program for solving crystal structures. The emphasis of this organization has been to produce a noninteractive system, that is, to have all decisions made by the computer. Input data are the raw intensity data, cell constants, space group, chemical formula, and other miscellaneous items. The output is a stereo picture of the contents in a unit cell. The program, operating in a noninteractive mode, has successfully solved compounds of unknown structure; in addition, for a test compound of completely unknown composition, this program deduced the correct structure with an average error in bond distance of 0.05 angstrom and an average error in bond angle of 7°.

引用

页码：1163 / &

共 6 条

[1] DIRECT DETERMINATION OF CRYSTAL STRUCTURE OF BETA-FUMARIC ACID
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[2] DIRECT DETERMINATION OF CRYSTAL STRUCTURE OF PAOCL2
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[3] SYMBOLIC ADDITION PROCEDURE FOR PHASE DETERMINATION FOR CENTROSYMMETRIC AND NONCENTROSYMMETRIC CRYSTALS
KARLE, J
KARLE, IL
[J]. ACTA CRYSTALLOGRAPHICA, 1966, 21 : 849 - &
[4] Patterson AL, 1935, Z KRISTALLOGR, V90, P517
[5] CRYSTAL STRUCTURE OF GA2MG
SMITH, GS
MUCKER, KF
JOHNSON, Q
WOOD, DH
[J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL CRYSTALLOGRAPHY AND CRYSTAL CHEMISTRY, 1969, B 25 : 549 - &
[6] STEWART JM, 1968, AMERICAN CRYSTALLOGR

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