Hirshfeld atom refinement

IUCrJ

Volumn 1, Issue , 2014, Pages 361-379

  Capelli, Silvia C ^a   Bürgi, Hans Beat ^b,c   Dittrich, Birger ^d,e   Grabowsky, Simon ^f   Jayatilaka, Dylan ^f  

^a UNIVERSITY OF MILAN   (Italy)

^b UNIVERSITY OF BERN   (Switzerland)

^c UNIVERSITY OF ZURICH   (Switzerland)

^d UNIVERSITY OF HAMBURG   (Germany)

^e UNIVERSITY OF GÖTTINGEN   (Germany)

^f UNIVERSITY OF WESTERN AUSTRALIA   (Australia)

Author keywords

anisotropic displacement parameters; aspherical atom partitioning; hydrogen atom modelling; quantum mechanical molecular electron densities; X ray structure refinement

Indexed keywords

EID: 84906874192     PISSN: None     EISSN: 20522525     Source Type: Journal    
DOI: 10.1107/S2052252514014845     Document Type: Article

References (99)

1. Allen, F. H. & Bruno, I. J. (2010). Acta Cryst. B66, 380-386.
2. Allen, F. H., Watson, D. G., Brammer, L., Orpen, A. G. & Taylor, R. (2004). International Tables for Crystallography. Vol. C, ch. 9. 5, pp. 790-811. Dordrecht: Kluwer Academic Publishers.
3. Ammeter, J. H., Bürgi, H.-B., Gamp, E., Meyer-Sandrin, V. & Jensen, W. P. (1979). Inorg. Chem. 18, 733-750.
4. Bąk, J. M., Domagała, S., Hübschle, C., Jelsch, C., Dittrich, B. & Dominiak, P. M. (2011). Acta Cryst. A67, 141-153.
5. Becke, A. D. (1988). J. Chem. Phys. 88, 2547-2553.
6. Bendeif, E. & Jelsch, C. (2007). Acta Cryst. C63, o361-o364.
7. Birkedal, H., Madsen, D., Mathiesen, R. H., Knudsen, K., Weber, H.-P., Pattison, P. & Schwarzenbach, D. (2004). Acta Cryst. A60, 371-381.
8. Blessing, R. H. (1995). Acta Cryst. B51, 816-823.
9. Boese, R., Niederprüm, N., Bläser, D., Maulitz, A., Antipin, M. Y. & Mallinson, P. R. (1997). J. Phys. Chem. B, 101, 5794-5799.
10. Bultinck, P., Cooper, D. L. & Van Neck, D. (2009). Phys. Chem. Chem. Phys. 11, 3424-3429.
11. Bunick, G. & Hanson, L. (2003). Biological Neutron Diffraction. Transactions of the American Crystallographic Association, Vol. 38. Buffalo New York: American Crystallographic Association.
12. Buffalo, New York: American Crystallographic Association. Bürgi, H.-B. & Capelli, S. C. (2000). Acta Cryst. A56, 403-412.
13. Bürgi, H.-B., Capelli, S. C. & Birkedal, H. (2000). Acta Cryst. A56, 425-435.
14. Bürgi, H.-B., Capelli, S. C., Goeta, A. E., Howard, J. A., Spackman, M. A. & Yufit, D. S. (2002). Chem. Eur. J. 8, 3512-3521.
15. Bytheway, I., Grimwood, D. J., Figgis, B. N., Chandler, G. S. & Jayatilaka, D. (2002). Acta Cryst. A58, 244-251.
16. Capelli, S. C., Bürgi, H.-B., Mason, S. A. & Jayatilaka, D. (2014). Acta Cryst. C70. Submitted.
17. Capelli, S. C., Förtsch, M. & Bürgi, H.-B. (2000). Acta Cryst. A56, 413-424.
18. Chandrasekhar, K. & Bürgi, H.-B. (1984). Acta Cryst. B40, 387-397.
19. Chę cińska, L., Morgenroth, W., Paulmann, P., Jayatilaka, D. & Dittrich, B. (2013). CrystEngComm, 15, 2084-2090.
20. Choi, C. S. & Prince, E. (1972). Acta Cryst. B28, 2857-2862.
21. Coppens, P. (1997). X-ray Charge Densities and Chemical Bonding. New York: Oxford University Press.
22. Coppens, P., Dam, J., Harkema, S., Feil, D., Feld, R., Lehmann, M. S., Goddard, R., Kruger, C., Hellner, E., Johansen, H., Larsen, F. K., Koetzle, T. F., McMullan, R. K., Maslen, E. N. & Stevens, E. D. (1983). Acta Cryst. B39, 760-768.
23. Coppens, P., Pautler, D. & Griffin, J. F. (1971). J. Am. Chem. Soc. 93, 1051-1058.
24. Cromer, D. T. (1965). Acta Cryst. 19, 224-227.
25. Dadda, N., Nassour, A., Guillot, B., Benali-Cherif, N. & Jelsch, C. (2012). Acta Cryst. A68, 452-463.
26. Damme, S. van, Bultinck, P. & Fias, S. (2009). J. Chem. Theory Comput. 5, 334-340.
27. Desiraju, G. (1989). Crystal Engineering -The Design of Organic Solids. Amsterdam: Elsevier.
28. Desiraju, G. R. & Steiner, T. (1999). The Weak Hydrogen Bond in Structural Chemistry and Biology. Oxford University Press.
29. Destro, R. & Merati, F. (1995). Acta Cryst. B51, 559-570.
30. Dittrich, B., Hübschle, C. B., Messerschmidt, M., Kalinowski, R., Girnt, D. & Luger, P. (2005). Acta Cryst. A61, 314-320.
31. Dittrich, B., Hübschle, C. B., Pröpper, K., Dietrich, F., Stolper, T. & Holstein, J. J. (2013). Acta Cryst. B69, 91-104.
32. Dittrich, B. & Jayatilaka, D. (2012). Struct. Bond. 147, 27-46.
33. Dittrich, B., Sze, E., Holstein, J. J., Hübschle, C. B. & Jayatilaka, D. (2012). Acta Cryst. A68, 435-442.
34. Dittrich, B., Weber, M., Kalinowski, R., Grabowsky, S., Hübschle, C. B. & Luger, P. (2009). Acta Cryst. B65, 749-756.
35. Domagała, S., Fournier, B., Liebschner, D., Guillot, B. & Jelsch, C. (2012). Acta Cryst. A68, 337-351.
36. Dunitz, J. (1995). X-ray Analysis and the Structure of Organic Molecules, 2nd ed. Zürich: Verlag Helvetica Chimica Acta.
37. Dunning, T. H. (1989). J. Chem. Phys. 90, 1007-1023.
38. El Haouzi, A., Hansen, N. K., Le Hénaff, C. & Protas, J. (1996). Acta Cryst. A52, 291-301.
39. Gatti, C. & Macchi, P. (2012). Modern Charge Density Analysis. New York: Springer.
40. Giacovazzo, C. (2002). Fundamentals of Crystallography, 2nd ed. Oxford University Press.
41. Grabowsky, S., Jayatilaka, D., Fink, R. F., Schirmeister, T. & Engels, B. (2013). Z. Anorg. Allg. Chem. 639, 1905-1921.
42. Grabowsky, S., Kalinowski, R., Weber, M., Förster, D., Paulmann, C. & Luger, P. (2009). Acta Cryst. B65, 488-501.
43. Grabowsky, S., Luger, P., Buschmann, J., Schneider, T., Schirmeister, T., Sobolev, A. N. & Jayatilaka, D. (2012). Angew. Chem. Int. Ed. 51, 6776-6779.
44. Halliwell, B. & Gutteridge, J. (1999). Free Radicals in Biology and Medicine, 3rd ed. Oxford University Press.
45. Hathwar, V. R., Thakur, T. S., Guru Row, T. N. & Desiraju, G. R. (2011). Cryst. Growth Des. 11, 616-623.
46. Hewat, A. W. & Riekel, C. (1979). Acta Cryst. A35, 569-571.
47. Hickstein, D. D., Cole, J. M., Turner, M. J. & Jayatilaka, D. (2013). J. Chem. Phys. 139, 064108.
48. Hirshfeld, F. L. (1976). Acta Cryst. A32, 239-244.
49. Hirshfeld, F. L. (1977). Isr. J. Chem. 16, 198-201.
50. Hoser, A. A., Dominiak, P. M. &Woźniak, K. (2009). Acta Cryst. A65, 300-311.
51. Hudák, M., Jayatilaka, D., Perašínová, L., Biskupič, S., Kožíšek, J. & Bučinský, L. (2010). Acta Cryst. A66, 78-92.
52. Hynes, J. T., Klinman, J., Limbach, H.-H. & Schowen, R. (2007). Editors. Hydrogen Transfer Reactions, Vols. 1-4. Weinheim: Wiley VCH.
53. Iversen, B. B., Larsen, F. K., Figgis, B. N., Reynolds, P. A. & Schultz, A. J. (1996). Acta Cryst. B52, 923-931.
54. Jarzembska, K. N. & Dominiak, P. M. (2012). Acta Cryst. A68, 139-147.
55. Jayatilaka, D. (1998). Phys. Rev. Lett. 80, 798-801.
56. Jayatilaka, D. & Dittrich, B. (2008). Acta Cryst. A64, 383-393.
57. Jayatilaka, D. & Grimwood, D. J. (2001). Acta Cryst. A57, 76-86.
58. Johnas, S. K. J., Morgenroth, W. & Weckert, E. (2006). HASYLAB Annual Report, pp. 325-328. Hamburg: HASYLAB.
59. Koritsanszky, T., Volkov, A. & Coppens, P. (2002). Acta Cryst. A58, 464-472.
60. Langan, P., Fisher, Z., Kovalevsky, A., Mustyakimov, M., Sutcliffe Valone, A., Unkefer, C., Waltman, M. J., Coates, L., Adams, P. D., Afonine, P. V., Bennett, B., Dealwis, C. & Schoenborn, B. P. (2008). J. Synchrotron Rad. 15, 215-218.
61. Langan, P., Greene, G. & Schoenborn, B. P. (2004). J. Appl. Cryst. 37, 24-31.
62. Lebedev, V. I. & Laikov, D. N. (1999). Dokl. Math. 59, 477-481.
63. Lübben, J., Volkmann, C., Grabowsky, S., Edwards, A., Morgenroth, W., Fabbiani, F. P. A., Sheldrick, G. M. & Dittrich, B. (2014). Acta Cryst. A70, 309-316.
64. Madsen, A. Ø. (2006). J. Appl. Cryst. 39, 757-758.
65. Madsen, A. Ø. (2012). Struct. Bond. 146, 21-52.
66. Madsen, A. Ø., Civalleri, B., Ferrabone, M., Pascale, F. & Erba, A. (2013). Acta Cryst. A69, 309-321.
67. Madsen, A. Ø., Sørensen, H. O., Flensburg, C., Stewart, R. F. & Larsen, S. (2004). Acta Cryst. A60, 550-561.
68. Martin, A. & Orpen, A. G. (1996). J. Am. Chem. Soc. 118, 1464-1470.
69. Morgenroth, W., Overgaard, J., Clausen, F. H., Svendsen, H., Jørgensen, M. R. V., Larsen, F. K. & Iversen, B. B. (2008). J. Appl. Cryst. 41, 846-853.
70. Munshi, P., Madsen, A. Ø., Spackman, M. A., Larsen, S. & Destro, R. (2008). Acta Cryst. A64, 164-171.
71. Mura, M. E. & Knowles, P. J. (1996). J. Chem. Phys. 104, 9848-9858.
72. Myles, D. A. (2006). Curr. Opin. Struct. Biol. 16, 630-637.
73. O'Connell, A. M., Rae, A. I. M. & Maslen, E. N. (1966). Acta Cryst. 21, 208-219.
74. Poulsen, R. D., Jørgensen, M. R., Overgaard, J., Larsen, F. K., Morgenroth, W., Graber, T., Chen, Y. S. & Iversen, B. B. (2007). Chem. Eur. J. 13, 9775-9790.
75. Riley, K. E., Op't Holt, B. T. & Merz, K. M. (2007). J. Chem. Theory Comput. 3, 407-433.
76. Sands, D. E. (1966). Acta Cryst. 21, 868-872.
77. Schmøkel, M. S., Overgaard, J. & Iversen, B. B. (2013). Z. Anorg. Allg. Chem. 639, 1922-1932.
78. Schwarzenbach, D., Abrahams, S. C., Flack, H. D., Prince, E. & Wilson, A. J. C. (1995). Acta Cryst. A51, 565-569.
79. Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
80. Shukla, A., Dolg, M., Fulde, P. & Stoll, H. (1998). Phys. Rev. B, 57, 1471-1483.
81. Spackman, M. A. & Byrom, P. G. (1997). Acta Cryst. B53, 553-564.
82. Spackman, M. A., Munshi, P. & Dittrich, B. (2007). Chem. Phys. Chem. 8, 2051-2063.
83. Stalke, D. (2012). Electron Density and Chemical Bonding I, Experimental Charge Density Studies. Structure and Bonding, Vol. 146. New York: Springer.
84. Stephens, P. J., Devlin, F. J., Chabalowski, C. F. & Frisch, M. J. (1994). J. Phys. Chem. 98, 11624-11627.
85. Stewart, R. F., Bentley, J. J. & Goodman, B. (1975). J. Chem. Phys. 63, 3786-3793.
86. Stratmann, R. E., Scuseria, G. E. & Frisch, M. J. (1996). Chem. Phys. Lett. 257, 213-223.
87. Taylor, R. & Kennard, O. (1983a). Acta Cryst. B39, 133-138.
88. Taylor, R. & Kennard, O. (1983b). Acta Cryst. B39, 517-525.
89. Trueblood, K. N., Bürgi, H.-B., Burzlaff, H., Dunitz, J. D., Gramaccioli, C. M., Schulz, H. H., Shmueli, U. & Abrahams, S. C. (1996). Acta Cryst. A52, 770-781.
90. Tsirelon, V. G. & Ozerov, R. P. (1996). Electron Density and Bonding in Crystals: Principles, Theory, and X-ray Diffraction Experiments in Solid State Physics and Chemistry. London: IoP Publishing.
91. Volkov, A., Li, X., Koritsanszky, T. & Coppens, P. (2004). J. Phys. Chem. A, 108, 4283-4300.
92. Wang, J., Johnson, B. G., Boyd, R. J. & Eriksson, L. A. (1996). J. Phys. Chem. 100, 6317-6324.
93. Wang, A. H. J. & Paul, I. C. (1979). Cryst. Struct. Commun. 8, 269-273.
94. Willis, B. T. M. & Pryor, A. W. (1975). Thermal Vibrations in Crystallography. Cambridge University Press.
95. Woińska, M., Jayatilaka, D., Spackman, M. A., Edwards, A. J., Dominiak, P. M., Woźniak, K., Nishibori, E., Sugimoto, K. & Grabowsky, S. (2014). Acta Cryst. A70, doi:10. 1107/S2053273314012443.
96. Wong, M. W. (1996). Chem. Phys. Lett. 256, 391-399.
97. Zakrzewska, A., Kolehmainen, E., Valkonen, A., Haapaniemi, E., Rissanen, K., Chęcińska, L. & Os̈miałowski, B. (2013). J. Phys. Chem. A, 117, 252-256.
98. Zhurov, V. V. & Pinkerton, A. A. (2013). Z. Anorg. Allg. Chem. 639, 1969-1978.
99. Zhurov, V. V., Zhurova, E. A., Stash, A. I. & Pinkerton, A. A. (2011). Acta Cryst. A67, 160-173.