Automation of invariom and of experimental charge density modelling of organic molecules with the preprocessor program InvariomTool

Journal of Applied Crystallography

Volumn 40, Issue 3, 2007, Pages 623-627

  Hubschle C B ^a   Luger, P ^a   Dittrich, B ^b  

^a FREIE UNIVERSITÄT BERLIN   (Germany)

^b UNIVERSITY OF WESTERN AUSTRALIA   (Australia)

Author keywords

Charge density; Computer programs; Invariom modelling; Multipole refinement

Indexed keywords

EID: 34249107334     PISSN: 00218898     EISSN: 16005767     Source Type: Journal    
DOI: 10.1107/S0021889807016524     Document Type: Article

References (27)

1. Abramov, Y. A., Volkov, A. V. & Coppens, P. (1999). Chem. Phys. Lett. 311, 81-86.
2. Allen, F. H., Kennard, O., Watson, D. G., Brammer, L., Orpen, A. G. & Taylor, R. (1992). In International Tables for X-ray Crystallography, Vol. C, 1st ed. Dordrecht: Kluwer Academic Publishers.
3. Allred, A. L. & Rochow, E. G. (1958). J. Inorg. Nucl. Chem. 5, 264-268.
4. Cahn, S., Ingolt, C. K. & Prelog, V. (1965). Angew. Chem. 78, 413-447.
5. Checínska, L., Mebs, S., Hübschle, C. B., Förster, D., Morgenroth, W. & Luger, P. (2006). Org. Biomol. Chem. 4, 3242-3251.
6. Dittrich, B., Hübschle, C. B., Luger, P. & Spackman, M. A. (2006a). Acta Cryst. D62, 1325-1335.
7. Dittrich, B., Hübschle, C. B., Messerschmidt, M., Kalinowski, R., Girnt, D. & Luger, P. (2005). Acta Cryst. A61, 314-320.
8. Dittrich, B., Koritsánszky, T. & Luger, P. (2004). Angew. Chem. Int. Ed. 43, 2718-2721.
9. Dittrich, B., Munshi, P. & Spackman, M. A. (2006b). Acta Cryst. C62, o633-o635.
10. Dittrich, B., Strümpel, M., Koritsánszky, T., Schäfer, M. & Spackman, M. A. (2006c). Acta Cryst. A62, 217-223.
11. Dominiak, P. M., Volkov, A., Li, X., Messerschmidt, M. & Coppens, P. (2007). J. Chem. Theory Comput. 2, 232-247.
12. Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, M. A. R., Cheeseman, J. R., Zakrzewski, V. G. et al. (2002). Gaussian 98, Revision A.11.3, Tech. Rep. Gaussian, Inc., Pittsburgh PA.
13. Hansen, N. K. & Coppens, P. (1978). Acta Cryst. A34, 909-921.
14. Iversen, B. B., Larsen, F. K., Pinkerton, A. A., Martin, A., Darovsky, A. & Reynolds, P. A. (1999). Acta Cryst. B55, 363-374.
15. Kingsford-Adaboh, R., Dittrich, B., Hübschle, C. B., Gbewonyo, W. S. K., Okamoto, H., Kimura, M. & Ishida, H. (2006). Acta Cryst. B62, 843-849.
16. Koritsánszky, T., Flaig, R., Zobel, D., Krane, H.-G., Morgenroth, W. & Luger, P. (1998). Science, 279, 356-358.
17. Koritsánszky, T., Richter, T., Macchi, P., Volkov, A., Gatti, C., Howard, S., Mallinson, P. R., Farrugia, L., Su, Z. W. & Hansen, N. K. (2003). XD - a Computer Program Package for Multipole Refinement and Topological Analysis of Electron Densities from Diffraction Data, Tech. Rep. Freie Universität Berlin, Berlin.
18. Kurki-Suonio, K. (1977). Israel J. Chem. 16, 115-123.
19. Luger, P., Wagner, A., Hübschle, C. B. & Troyanov, S. I. (2005). J. Phys. Chem. A, 109, 10177-10179.
20. Madsen, A. Ø., Sørensen, H. O., Flensburg, C., Stewart, R F. & Larsen, S. (2004). Acta Cryst. A60, 550-561.
21. Pichon-Pesme, V., Jelsch, C., Guillot, B. & Lecomte, C. (2004). Acta Cryst. A60, 204-208.
22. Roversi, P. & Destro, R. (2004). Chem. Phys. Lett. 386, 472-478.
23. Schomaker, V. & Stevenson, D. P. (1941). J. Am. Chem. Soc. 63, 37-40.
24. Stewart, R. F. (1976). Acta Cryst. A32, 565-574.
25. Volkov, A., Abramov, Y. & Coppens, P. (2001). Acta Cryst. A57, 272-282.
26. Volkov, A., Li, X., Koritsánzky, T. & Coppens, P. (2004). J. Phys. Chem. A, 108, 4283-4300.
27. Zarychta, B., Pichon-Pesme, V., Guillot, B., Lecomte, C. & Jelsch, C. (2007). Acta Cryst. A63, 108-125.