Solution of flexible structures from powder diffraction data using a simulated annealing technique

Materials Science Forum

Volumn 278-281, Issue PART 1, 1998, Pages 14-19

  Andreev, Y G ^a   Bruce, P G ^a  

^a UNIVERSITY OF ST ANDREWS   (United Kingdom)

Author keywords

Molecular Structures; Powder Diffraction; Simulated Annealing; Structure Solution

Indexed keywords

MONTE CARLO METHODS; SIMULATED ANNEALING; X RAY POWDER DIFFRACTION; DIFFRACTION; FLEXIBLE STRUCTURES; GLOBAL OPTIMIZATION; MOLECULAR CRYSTALS; MOLECULAR STRUCTURE;

STEREOCHEMICAL DESCRIPTORS;

MOLECULAR STRUCTURE; CRYSTAL ATOMIC STRUCTURE;

ATOMIC COORDINATE; CRYSTALLOGRAPHIC FRAME; FLEXIBLE MOLECULES; MULTI-DIMENSIONAL SPACE; POWDER DIFFRACTION; SIMULATED ANNEALING METHOD; SIMULATED ANNEALING TECHNIQUES; STRUCTURE SOLUTIONS;

EID: 0031645845     PISSN: 02555476     EISSN: 16629752     Source Type: Book Series    
DOI: 10.4028/www.scientific.net/msf.278-281.14     Document Type: Article

References (10)

1. J.M. Newsam, M. W. Deem, and C. M. Freeman, Accuracy in Powder Diffraction II. NIST Spec. Publ. No. 846, 80 (1992).
2. K. D. M. Harris, M. Tremayne, P. Lightfoot, and P.G. Bruce, J. Am. Chem. Soc. 116, 3543 (1994).
3. K. D. M. Harris and M. Tremayne, Chem. Mater. 8, 2554 (1996).
4. S. Arnott and A. J. Wonacott, Polymer 7, 157 (1966).
5. International Tables for X-ray Crystallography (1959). Vol. II. Birmingham: Kynoch Press. (Present distributor Kluwer Academic Publishers, Dordecht.).
6. Y. G. Andreev, P. Lightfoot, and P. G. Bruce, J. Appl. Crystallogr. 30, in press (1997).
7. H. Goldstein, Classical Mechanics. Addison-Wesley (1980).
8. H.M. Rietveld, J. Appl. Crystallogr. 2, 65 (1969).
9. S. Kirkpatrick, C. D. Gelatt,. , and M. P. Vecchi. Science 220, 67 1 (1983).
10. P. Lightfoot, M. A. Mehta, and P. G. Bruce, Science 262, 883 (1993).