Towards extracting the charge density from normal-resolution data

Journal of Applied Crystallography

Volumn 42, Issue 6, 2009, Pages 1110-1121

  Dittrich, B ^a   Hubschle C B ^a   Holstein, J J ^a   Fabbiani, F P A ^a  

^a UNIVERSITY OF GÖTTINGEN   (Germany)

Author keywords

Charge density studies; Invariom modeling; Macromolecular crystallography; Normal resolution data

Indexed keywords

EID: 70449816819     PISSN: 00218898     EISSN: 16005767     Source Type: Journal    
DOI: 10.1107/S0021889809034621     Document Type: Article

References (78)

1. Abramov, Y. A., Volkov, A. V. & Coppens, P. (1999). Chem. Phys. Lett. 311, 81-86.
2. Afonine, P. V., Grosse-Kunstleve, R. W., Adams, P. D., Lunin, V. Y. & Urzhumtsev, A. (2007). Acta Cryst. D63, 1194-1197.
3. Allen, F. H. (2002). Acta Cryst. B58, 380-388.
4. Bader, R. F. W. (1990). Atoms in Molecules: A Quantum Theory, International Series of Monographs on Chemistry No. 22, 1st ed. Oxford: Clarendon Press.
5. Becker, P. & Bec, E. (1996). Chem. Phys. Lett. 260, 319-325.
6. Blessing, R. H. (1995). Acta Cryst. B51, 816-823
7. Bruker (2008). SAINT. Version 7.60A. Bruker AXS Inc., Madison, Wisconsin, USA.
8. Burnett, M. N. & Johnson, C. K. (1996). ORTEP-III. Report ORNL-6895. Oak Ridge National Laboratory, Tennessee, USA.
9. Bytheway, I., Grimwood, D. J., Figgis, B. N., Chandler, G. S. & Jayatilaka, D. (2002). Acta Cryst. A58, 244-251.
10. Bytheway, I., Grimwood, D. J. & Jayatilaka, D. (2002). Acta Cryst. A58, 232-243.
11. Coppens, P. (1969). Science, 158, 1577-1579.
12. Coppens, P., Volkov, A., Abramov, Y. & Koritsanszky, T. (1999). Acta Cryst. A55, 965-967.
13. Debye, P. (1915). Ann. Phys. 46, 809-823.
14. Destro, R., Loconte, L., Lo Presti, L., Roversi, P. & Soave, R. (2004). Acta Cryst. A60, 365-370.
15. Destro, R., Soave, R., Barzaghi, M. & Presti, L. L. (2005). Chem. Eur. J. 11, 4621-4634.
16. Dittrich, B., Hübschle, C. B., Messerschmidt, M., Kalinowski, R., Girnt, D. & Luger, P. (2005). Acta Cryst. A61, 314-320.
17. Dittrich, B., Koritsánszky, T., Grosche, M., Scherer, W., Flaig, R., Wagner, A., Krane, H. G., Kessler, H., Riemer, C., Schreurs, A. M. M. & Luger, P. (2002). Acta Cryst. B58, 721-727.
18. Dittrich, B., Koritsánszky, T. & Luger, P. (2004). Angew. Chem. Int. Ed. 43, 2718-2721.
19. Dittrich, B., McKinnon, J. J. & Warren, J. E. (2008). Acta Cryst. B64, 750-759.
20. Dittrich, B., Munshi, P. & Spackman, M. A. (2007). Acta Cryst. B63, 505-509.
21. Dittrich, B. & Spackman, M. A. (2007). Acta Cryst. A63, 426-436.
22. Dittrich, B., Warren, J. E., Fabbiani, F. P. A., Morgenroth, W. & Corry, B. (2009). Phys. Chem. Chem. Phys. 11, 2601-2609.
23. Dittrich, B., Weber, M., Kalinowski, R., Grabowsky, S., Hübschle, C. B. & Luger, P. (2009). Acta Cryst. B65.
24. Submitted. Dunitz, J. D. & Gavezzotti, A. (2005). Angew. Chem. Int. Ed. 44, 1766-1787.
25. El Haouzi, A., Hansen, N. K., Le Hénaff, C. & Protas, J. (1996). Acta Cryst. A52, 291-301.
26. Fabbiani, F. P. A. & Dittrich, B. (2008). Acta Cryst. E64, o2354-o2355.
27. Grimwood, D. J. & Jayatilaka, D. (2001). Acta Cryst. A57, 87-100.
28. Guillot, B., Jelsch, C., Podjarny, A. & Lecomte, C. (2008). Acta Cryst. D64, 567-588.
29. Guillot, B., Viry, L., Guillot, R., Lecomte, C. & Jelsch, C. (2001). J. App. Cryst. 34, 214-223.
30. Hansen, N. K. & Coppens, P. (1978). Acta Cryst. A34, 909-921.
31. Helgaker, T., Ruden, T. A., Jørgensen, P., Olsen, J. & Klopper, W. (2004). J. Phys. Org. Chem. 17, 913-933.
32. Hibbs, D. E., Howard, S. T., Huke, J. P. & Waller, M. P. (2005). Phys. Chem. Chem. Phys. 7, 1772-1778.
33. Hirshfeld, F. L. (1976). Acta Cryst. A32, 239-244.
34. Hirshfeld, F. L. (1991). Cryst. Rev. 2, 169-204.
35. Hirshfeld, F. L. & Hope, H. (1980). Acta Cryst. B36, 406-415.
36. Hohenberg, P. & Kohn, W. (1964). Phys. Rev. 136, B864-B871.
37. Hübschle, C. B., Luger, P. & Dittrich, B. (2007). J. Appl. Cryst. 40, 623-627.
38. Jayatilaka, D. (1998). Phys. Rev. Lett. 80, 798-801.
39. Jayatilaka, D. & Dittrich, B. (2008). Acta Cryst. A64, 383-393.
40. Jayatilaka, D. & Grimwood, D. J. (2001). Acta Cryst. A57, 76-86.
41. Jelsch, C., Guillot, B., Lagoutte, A. & Lecomte, C. (2005). J. Appl. Cryst. 38, 38-54.
42. Jelsch, C., Teeter, M. M., Lamzin, V., Pichon-Pesme, V., Blessing, R. H. & Lecomte, C. (2000). Proc. Natl Acad. Sci. USA, 97, 3171-3176.
43. Johnas, S. K. J., Dittrich, B., Meents, A., Messerschmidt, M. & Weckert, E. F. (2009). Acta Cryst. D65, 284-293.
44. Johnson, C. K. (1969). Acta Cryst. A25, 187-194.
45. Kabsch, W. (1993). J. Appl. Cryst. 26, 795-800.
46. Koritsánszky, T. S. & Coppens, P. (2001). Chem. Rev. 101, 1583-1628.
47. Koritsánszky, T., Flaig, R., Zobel, D., Krane, H.-G., Morgenroth, W. & Luger, P. (1998). Science, 279, 356-358.
48. Koritsánszky, T. S., Richter, T., Macchi, P., Volkov, A., Gatti, C., Howard, S., Mallinson, P. R., Farrugia, L., Su, Z. W. & Hansen, N. K. (2003). XD. Freie Universität Berlin, Germany.
49. Kuhs, W. F. (1992). Acta Cryst. A48, 80-98.
50. Li, X., Hu, Y., Gao, Y., Zhang, G. G. Z. & Henry, R. F. (2006). Acta Cryst. E62, o5803-o5805.
51. Madsen, A. Ø. (2006). J. App. Cryst. 39, 757-758.
52. Messerschmidt, M., Scheins, S. & Luger, P. (2005). Acta Cryst. B61, 115-121.
53. Mitscher, L. A. (2005). Chem. Rev. 105, 559-592.
54. Munshi, P., Madsen, A. Ø., Spackman, M. A., Larsen, S. & Destro, R. (2008). Acta Cryst. A64, 465-475.
55. Overgaard, J., Turel, I. & Hibbs, D. E. (2007). Dalton Trans. pp. 2171-2178.
56. Palatinus, L. & van Smaalen, S. (2002). Acta Cryst. A58, 559-567.
57. Parr, R. G. & Yang, W. (1989). Density Functional Theory in Atoms and Molecules, 2nd ed. New York: Oxford University Press.
58. Petrova, T. & Podjarny, A. (2004). Rep. Prog. Phys. 67, 1565-1605.
59. Riley, K. E., Holt, B. T. O. & Merz, K. M. J. (2007). J. Chem. Theory Comput. 3, 407-433.
60. Rosenfield, R. E., Trueblood, K. N. & Dunitz, J. D. (1978). Acta Cryst. A34, 828-829.
61. Schomaker, V. & Trueblood, K. N. (1968). Acta Cryst. B24, 63-76.
62. Schomaker, V. & Trueblood, K. N. (1998). Acta Cryst. B54, 507-514.
63. Sheldrick, G. M. (2008). SADABS. Version 2008/2. University of Göttingen, Germany.
64. Soave, R., Barzaghi, M. & Destro, R. (2007). Chem. Eur. J. 13, 6942-6956.
65. Sørensen, H. O., Stewart, R. F., McIntyre, G. J. & Larsen, S. (2003). Acta Cryst. A59, 540-550.
66. Spackman, M. A. (1992). Chem. Rev. 92, 1769-1797.
67. Spackman, M. A. (2005). Phys. Rev. Lett. 95, 085502.
68. Spackman, M. A. & Brown, A. S. (1994). Annual Reports on the Progress of Chemistry, Section C, Physical Chemistry, Vol.91, pp. 175-212. Cambridge: The Royal Society of Chemistry.
69. Cambridge: The Royal Society of Chemistry. Spackman, M. A., Munshi, P. & Dittrich, B. (2007). ChemPhysChem, 8, 2051-2063.
70. Spackman, M. A., Munshi, P. & Jayatilaka, D. (2007). Chem. Phys. Lett. 443, 87-91.
71. Stewart, R. F. (1976). Acta Cryst. A32, 565-574.
72. Turel, I. (2002). Coord. Chem. Rev. 232, 27-47.
73. Turel, I., Bukovec, P. & Quirós, M. (1997). Int. J. Pharm. 152, 59-65.
74. Turel, I. & Golobic, A. (2003). Anal. Sci. 19, 329-330.
75. Volkov, A., Abramov, Y. A. & Coppens, P. (2001). Acta Cryst. A57, 272-282.
76. Watkin, D. (1994). Acta Cryst. A50, 411-437.
77. Watkin, D. (2008). J. App. Cryst. 41, 491-522.
78. Zarychta, B., Pichon-Pesme, V., Guillot, B., Lecomte, C. & Jelsch, C. (2007). Acta Cryst. A63, 108-125.