Strategies for structure solution and refinement of small organic molecules from electron diffraction data and limitations of the simulation approach

Acta Crystallographica Section A: Foundations of Crystallography

Volumn 56, Issue 5, 2000, Pages 436-450

  Yu, R C ^a,d   Yakimansky, A V ^a,c   Kothe, H ^a   Voigt Martin, I G ^a,c   Schollmeyer, D ^a   Jansen, J ^b   Zandbergen, H ^b   Tenkovtsev, A V ^c  

^a JOHANNES GUTENBERG UNIVERSITY   (Germany)

^b DELFT UNIVERSITY OF TECHNOLOGY   (Netherlands)

^c INSTITUTE OF MACROMOLECULAR COMPOUNDS   (Russian Federation)

^d INSTITUTE OF PHYSICS   (China)

Author keywords

[No Author keywords available]

Indexed keywords

KETONE DERIVATIVE; ORGANIC COMPOUND;

ARTICLE; CHEMICAL BINDING; CONFORMATIONAL TRANSITION; CRYSTAL STRUCTURE; ELECTRON DIFFRACTION; ENTROPY; OPTICAL ROTATION; QUANTUM MECHANICS; SIMULATION;

EID: 0034494274     PISSN: 01087673     EISSN: None     Source Type: Journal    
DOI: 10.1107/S0108767300006668     Document Type: Article

References (32)

1. Agrinskaya, N. V., Lukoshkin, V. A., Tenkovtsev, A. V. & Yakimansky, A. V. (1997). Solid State Phys. 39, 183-188. (In Russian.)
2. Ahlrichs, R., Bär, M., Häser, M., Horn, H. & Kölmel, C (1989). Chem. Phys. Lett. 162, 165-169.
3. Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M. C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435-436.
4. Becke, A. D. (1988). Phys. Rev. A, 38, 3098-3100.
5. Bondi, A. (1964). J. Phys. Chem. 68, 441-151.
6. Bricogne, G. (1984). Acta Cryst. A40, 410-445.
7. Bricogne, G. & Gilmore, C. J. (1990). Acta Cryst. A46, 284-297.
8. Desiraju, G. R. (1991). Acc. Chem. Res. 24, 290-296.
9. Desiraju, G. R. (1996). Acc. Chem. Res. 29, 441-149.
10. Etter, M. C. & Frankenbach, G. M. (1989). Chem. Mater. 1, 10-12.
11. Gilmore, C. J. & Bricogne, G. (1997). Methods Enzymol. 277, 65-78.
12. Gilmore, C. J., Bricogne, G. & Bannister, C. (1990). Acta Cryst. A46, 297-308.
13. Hovmöller, S. (1992). Ultramicroscopy, 41, 121-135.
14. Jansen, J., Tang, D., Zandbergen, H. W. & Schenk, H. (1998). Acta Cryst. A54, 91-101.
15. Kawamata, J., Inoue, K. & Inabe, T. (1995). Appl. Phys. Lett. 66, 3102-3104.
16. Kawamata, J., Inoue, K. & Inabe, T. (1996). Mol. Cryst. Liq. Cryst. 278, 117-124.
17. Kawamata, J., Inoue, K. & Inabe, T. (1998). Bull. Chem. Soc. Jpn, 71, 2777-2786.
18. Molecular Simulations (1996). Cerius2.0 User Guide. Molecular Simulations, San Diego, USA.
19. Parr, R. G. & Yang, W. (1989). Density-Functional Theory of Atoms and Molecules. Oxford University Press.
20. Perdew, J. P. (1986). Phys. Rev. B, 33, 8822-8824.
21. Schäfer, A., Horn, H. & Ahlrichs, R. (1992). J. Chem. Phys. 97, 2571-2577.
22. Sheldrick, G. M. (1997). SHELXL97. Program for Crystal Structure Refinement. University of Göttingen, Germany.
23. Voigt-Martin, I. G., Kolb, U., Kothe, H., Yakimansky, A. V., Yu, R. C., Matveeva, G. N. & Tenkovtsev, A. V. (1999). Molecular Order and Mobility in Polymer Systems. New York: Wiley-VHC.
24. Voigt-Martin, I. G., Kothe, H., Yakimansky, A. V., Tenkovtsev, A. V., Zandbergen, H., Jansen, J. & Gilmore, C. (2000). Ultramicroscopy, 83, 33-59.
25. Voigt-Martin, I. G., Li, G., Kolb, U., Kothe, H., Yakimanski, A. V., Tenkovtsev, A. V. & Gilmore, C. (1999). Phys. Rev. B, 59, 6722-6735.
26. Voigt-Martin, I. G., Li, G., Yakimanski, A., Schulz, G. & Wolff, J. J. (1996). J. Am. Chem. Soc. 118, 12830-12831.
27. Voigt-Martin, I. G., Li, G., Yakimansky, A., Wolff, J. J. & Gross, H. (1997). J. Phys. Chem. 101, 7265-7276.
28. Voigt-Martin, I. G., Yan, D. H., Yakimansky, A., Schollmeyer, D., Gilmore, C. J. & Bricogne, G. (1995). Acta Cryst. A51, 849-866.
29. Voigt-Martin, I. G., Zhang, Z. X., Kolb, U. & Gilmore, C. (1997). Ultramicroscopy, 68, 43-59.
30. Voigt-Martin, I. G., Zhang, Z. X., Yan, D. H., Yakimanski, A., Wortmann, R., Matschiner, R., Krämer, P., Glania, C. & Detzer, N. (1997). Colloid Polym. Sci. 275, 18-37.
31. Yakimanski, A. V., Kolb, U., Matveeva, G. N., Voigt-Martin, I. G. & Tenkovtsev, A. V. (1997). Acta Cryst. A53, 603-614.
32. Zyss, J., Nicoud, F. & Coquillay, M. (1984). J. Chem. Phys. 81, 4160-4167.