Routine determination of molecular crystal structures from powder diffraction data

被引：267

作者：

David, WIF ^{[1
]}

Shankland, K

Shankland, N

机构：

[1] Rutherford Appleton Lab, ISIS Facil, Didcot OX11 0QX, Oxon, England

[2] Univ Strathclyde, Dept Pharmaceut Sci, Glasgow G1 1XW, Lanark, Scotland

来源：

CHEMICAL COMMUNICATIONS | 1998年 / 08期

关键词：

D O I：

10.1039/a800855h

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The state of the art in determining molecular crystal structures from powder diffraction data using a global optimisation method is illustrated with a fast, automated simulated annealing approach to solving the previously unknown crystal structures of capsaicin, thiothixene and promazine hydrochloride.

引用

页码：931 / 932

页数：2

共 11 条

[1] ALLEN FH, 1993, CHEM DESIGN AUTOMATI, V8, P1
[2] A general Monte Carlo approach to structure solution from powder-diffraction data: Application to poly(ethylene oxide)(3):LiN(SO2CF3)(2)
Andreev, YG
Lightfoot, P
Bruce, PG
[J]. JOURNAL OF APPLIED CRYSTALLOGRAPHY, 1997, 30 : 294 - 305
[3] HIGH-RESOLUTION POWDER DIFFRACTION STUDIES OF POLYCRYSTALLINE MATERIALS
FITCH, AN
[J]. NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 1995, 97 (1-4) : 63 - 69
[4] FOLEY J, 1993, COMPUTER GRAPHICS PR, pCH21
[5] Hahn T., 1989, INT TABLES XRAY CRYS, VA
[6] Crystal structure determination from powder diffraction data
Harris, KDM
Tremayne, M
[J]. CHEMISTRY OF MATERIALS, 1996, 8 (11) : 2554 - 2570
[7] The application of a genetic algorithm for solving crystal structures from powder diffraction data
Kariuki, BM
Serrano-Gonzalez, H
Johnston, RL
Harris, KDM
[J]. CHEMICAL PHYSICS LETTERS, 1997, 280 (3-4) : 189 - 195
[8] UNIT-CELL REFINEMENT FROM POWDER DIFFRACTION SCANS
PAWLEY, GS
[J]. JOURNAL OF APPLIED CRYSTALLOGRAPHY, 1981, 14 (DEC) : 357 - 361
[9] Application of X-ray powder diffraction techniques to the solution of unknown crystal structures
Poojary, DM
Clearfield, A
[J]. ACCOUNTS OF CHEMICAL RESEARCH, 1997, 30 (10) : 414 - 422
[10] A PROFILE REFINEMENT METHOD FOR NUCLEAR AND MAGNETIC STRUCTURES
RIETVELD, HM
[J]. JOURNAL OF APPLIED CRYSTALLOGRAPHY, 1969, 2 : 65 - &

← 1 2 →