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References (38)
-
D. Daven, N. Tit, James Morris, K. Ho (1996)
Structural optimization of Lennard-Jones clusters by a genetic algorithmChemical Physics Letters, 256
-
Y. Andreev, Graham MacGlashan, P. Bruce (1997)
Ab initio solution of a complex crystal structure from powder-diffraction data using simulated-annealing method and a high degree of molecular flexibilityPhysical Review B, 55
-
K. Shankland, William David, T. Csóka (1998)
Crystal Structure Determination from Powder Diffraction Data by the Application of a Genetic AlgorithmMaterials Science Forum, 278-281
-
W. David, K. Shankland, N. Shankland (1998)
Routine determination of molecular crystal structures from powder diffraction dataChemical Communications
-
A. Christensen, M. Lehmann, M. Nielsen (1985)
Solving crystal structures from powder diffraction dataAustralian Journal of Physics, 38
-
Damodara and, A. Clearfield (1997)
Application of X-ray Powder Diffraction Techniques to the Solution of Unknown Crystal StructuresAccounts of Chemical Research, 30
-
P. Rudolf (1993)
Techniques for ab initio structure determination from X-ray powder diffraction dataMaterials Chemistry and Physics, 35
-
K. Shankland, W. David, T. Csóka, L. McBride (1998)
Structure solution of Ibuprofen from powder diffraction data by the application of a genetic algorithm combined with prior conformational analysisInternational Journal of Pharmaceutics, 165
-
M. Lehmann, T. Koetzle, W. Hamilton (1972)
Precision neutron diffraction structure determination of protein and nucleic acid components. VIII: the crystal and molecular structure of the β-form of the amino acidl-glutamic acidJournal of Crystal and Molecular Structure, 2
-
D. Ramprasad, G. Pez, B. Toby, T. Markley, R. Pearlstein (1995)
Solid State Lithium Cyanocobaltates with a High Capacity for Reversible Dioxygen Binding: Synthesis, Reactivity, and StructuresJournal of the American Chemical Society, 117
-
W. David (1990)
Extending the power of powder diffraction for structure determinationNature, 346
-
H. Rietveld (1969)
A profile refinement method for nuclear and magnetic structuresJournal of Applied Crystallography, 2
-
M. Tremayne, B. Kariuki, K. Harris (1996)
The development of Monte Carlo methods for crystal structure solution from powder diffraction data: simultaneous translation and rotation of a structural fragment within the unit cellJournal of Applied Crystallography, 29
-
M. Tremayne, B. Kariuki, K. Harris (1996)
Solution of an organic crystal structure from X-ray powder diffraction data by a generalized rigid-body Monte Carlo method: crystal structure determination of 1-methylfluoreneJournal of Materials Chemistry, 6
-
N. Metropolis, A. Rosenbluth, M. Rosenbluth, A. Teller (1953)
Equation of state calculations by fast computing machinesJournal of Chemical Physics, 21
-
M. Estermann, V. Gramlich (1993)
Improved treatment of severely or exactly overlapping Bragg reflections for the application of direct methods to powder dataJournal of Applied Crystallography, 26
-
K. Harris, R. Johnston, B. Kariuki, M. Tremayne (1998)
A Genetic Algorithm for Crystal Structure Solution from Powder Diffraction DataJournal of Chemical Research-s
-
C. Gilmore (1996)
Maximum Entropy and Bayesian Statistics in Crystallography: a Review of Practical ApplicationsActa Crystallographica Section A, 52
-
M. Tremayne, B. Kariuki, K. Harris (1997)
Structure Determination of a Complex Organic Solid from X‐Ray Powder Diffraction Data by a Generalized Monte Carlo Method: The Crystal Structure of Red FluoresceinAngewandte Chemie, 36
-
B. Kariuki, H. Serrano-González, R. Johnston, K. Harris (1997)
The application of a genetic algorithm for solving crystal structures from powder diffraction dataChemical Physics Letters, 280
-
C. Gilmore, Kenneth Shankland, Gérard Bricogne (1993)
Applications of the maximum entropy method to powder diffraction and electron crystallographyProceedings of the Royal Society of London. Series A: Mathematical and Physical Sciences, 442
-
D. Sivia, W. David (1994)
A Bayesian approach to extracting structure‐factor amplitudes from powder diffraction dataActa Crystallographica Section A, 50
-
L. McCusker (1991)
Zeolite crystallography : structure determination in the absence of conventional single-crystal dataActa Crystallographica Section A, 47
-
B. Kariuki, Dimple Zin, M. Tremayne, K. Harris (1996)
Crystal Structure Solution from Powder X-ray Diffraction Data: The Development of Monte Carlo Methods To Solve the Crystal Structure of the γ-Phase of 3-Chloro-trans-cinnamic Acid†Chemistry of Materials, 8
-
W. David (1987)
The probabilistic determination of intensities of completely overlapping reflections in powder diffraction patternsJournal of Applied Crystallography, 20
-
K. Harris, M. Tremayne (1996)
Crystal Structure Determination from Powder Diffraction DataChemistry of Materials, 8
-
M. Tremayne, B. Kariuki, K. Harris, K. Shankland, K. Knight (1997)
Crystal Structure Solution from Neutron Powder Diffraction Data by a new Monte Carlo Approach Incorporating Restrained Relaxation of the Molecular GeometryJournal of Applied Crystallography, 30
-
Anthony Cheetham, A. Wilkinson (1992)
Synchrotron X‐ray and Neutron Diffraction Studies in Solid‐State ChemistryAngewandte Chemie, 31
-
M. Estermann, L. McCusker, C. Baerlocher (1992)
Ab initio structure determination from severely overlapping powder diffraction dataJournal of Applied Crystallography, 25
-
M. Lehmann, A. Nunes (1980)
A short hydrogen bond between near identical carboxyl groups in the α-modification of l-glutamic acidActa Crystallographica Section B Structural Crystallography and Crystal Chemistry, 36
-
Laurent Elizabé, and Kariuki, K. Harris, M. Tremayne, M. Epple, John Thomas (1997)
Topochemical Rationalization of the Solid-State Polymerization Reaction of Sodium Chloroacetate: Structure Determination from Powder Diffraction Data by the Monte Carlo MethodJournal of Physical Chemistry B, 101
-
J. Jansen, R. Peschar, H. Schenk (1992)
On the determination of accurate intensities from powder diffraction data. II. Estimation of intensities of overlapping reflectionsJournal of Applied Crystallography, 25
-
A. Cheetham, A. Wilkinson (1991)
Structure determination and refinement with synchrotron X-Ray powder diffraction dataJournal of Physics and Chemistry of Solids, 52
-
K. Harris, M. Tremayne, P. Lightfoot, P. Bruce (1994)
CRYSTAL STRUCTURE DETERMINATION FROM POWDER DIFFRACTION DATA BY MONTE CARLO METHODSJournal of the American Chemical Society, 116
-
S. Wecker, P. Morris (1978)
Modern methods of texture analysisJournal of Applied Crystallography, 11
-
K. Harris, B. Kariuki, M. Tremayne (1998)
Crystal Structure Solution from Powder Diffraction Data by the Monte Carlo MethodMaterials Science Forum, 278-281
-
K. Harris, R. Johnston, B. Kariuki (1998)
The genetic algorithm : Foundations and applications in structure solution from powder diffraction dataActa Crystallographica Section A, 54
-
Y. Andreev, P. Lightfoot, P. Bruce (1996)
Structure of the polymer electrolyte poly(ethylene oxide)3: LiN(SO2CF3)2 determined by powder diffraction using a powerful Monte Carlo approachChemical Communications
- Publisher
- Wiley
- Copyright
- Copyright © 1999 The Chemical Society Located in Taipei & Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim, Germany
- ISSN
- 0009-4536
- eISSN
- 2192-6549
- DOI
- 10.1002/jccs.199900003
- Publisher site
- See Article on Publisher Site
Abstract
The determination of crystal structures from single crystal diffraction data can generally be carried out routinely and straightforwardly. However, many crystalline solids can be obtained only as microcrystalline powders and are not suitable for investigation by conventional single crystal diffraction methods. In the past, this problem has limited the ability to elucidate the structural properties of such materials. For the wide range of materials in this category, there is clearly a pressing need to develop and exploit techniques that allow crystal structures to be solved from powder diffraction data. Although traditional techniques for structure solution from powder diffraction data have been applied successfully in several cases, these techniques have certain intrinsic limitations, and for the case of organic molecular crystals the challenges that must be overcome are particularly severe. For these reasons, our recent research has focused on the development and implementation of new methodologies for structure solution from powder diffraction data, leading to new “direct‐space” techniques for structure solution in which a hypersurface based on the profile R‐factor is searched using Monte Carlo or Genetic Algorithm techniques. This paper presents a brief overview of the problems and challenges associated with structure solution from powder diffraction data. The foundations of the techniques that we have developed are described, and illustrative examples (from the field of organic molecular crystals) are given to highlight the application of these techniques.
Journal
Journal of the Chinese Chemical Society – Wiley
Published: Feb 1, 1999