Structure predictions allowing more than one molecule in the asymmetric unit

Acta Crystallographica Section B: Structural Science

Volumn 56, Issue 3, 2000, Pages 535-542

  Van Eijck, Bouke P ^a   Kroon, Jan ^a  

^a UTRECHT UNIVERSITY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000698294     PISSN: 01087681     EISSN: None     Source Type: Journal    
DOI: 10.1107/S0108768100000276     Document Type: Article

References (43)

1. Allan, D. R. & Clark, S. J. (1999). Phys. Rev. B, 60, 6328-6334.
2. Allen, F. H. & Kennard, O. (1993). Chem. Des. Autom. News, 8, 31-37.
3. Berendsen, H. J. C., Grigera, J. R. & Straatsma, T. P. (1987). J. Phys. Chem. 91, 6269-6271.
4. Brock, C. P. & Duncan, L. L. (1994). Chem. Mater. 6, 1307-1312.
5. Damm, W., Frontera, A., Tirado-Rives, J. & Jorgensen, W. L. (1997). J. Comput. Chem. 18, 1955-1970.
6. Dang, L. X. & Petitt, B. M. (1987). J. Phys. Chem. 91, 3349-3354.
7. Dea, I. C. M., Murray-Rust, P. & Scott, W. E. (1974). J. Chem. Soc. Perkin Trans. II, pp. 105-108.
8. Dzyabchenko, A. V. (1989). Sov. Phys. Crystallogr. 34, 131-133.
9. Eijck, B. P. van & Kroon, J. (1997). J. Comput. Chem. 18, 1036-1042.
10. Eijck, B. P. van & Kroon, J. (1999). J. Comput. Chem. 20, 799-812.
11. Eijck, B. P. van, Mooij, W. T. M. & Kroon, J. (1995). Acta Cryst. B51, 99-103.
12. Eijck, B. P. van, Spek, A. L., Mooij, W. T. M. & Kroon, J. (1998). Acta Cryst. B54, 291-299.
13. Filippini, G., Gavezzotti, A. & Novoa, J. J. (1999). Acta Cryst. B55, 543-553.
14. Gao, D. & Williams, D. E. (1999). Acta Cryst. A55, 621-627.
15. Gavezzotti, A. & Filippini, G. (1994). J. Phys. Chem. 98, 4831-4837.
16. Gdanitz, R. J. (1992). Chem. Phys. Lett. 190, 391-396.
17. Gdanitz, R. J. (1997). Theoretical Aspects and Computer Modeling of the Molecular Solid State, edited by A. Gavezzotti, pp. 185-201. Chicester: John Wiley and Sons.
18. Gibson, K. D. & Scheraga, H. A. (1995). J. Phys. Chem. 99, 3765-3773.
19. Gunsteren, W. F. van & Berendsen, H. J. C. (1987). GROMOS. University of Groningen, The Netherlands.
20. Gunsteren, W. F. van, Billeter, S. R., Eizing, A. A., Hünenberger, P. H., Krüger, P., Mark, A. E., Scott, W. R. P. & Tironi, I. G. (1996). Biomolecular Simulation: The GROMOS96 Manual and User Guide. Hochschulverlag, Zürich.
21. Harris, K. D. M. (1999). J. Chin. Chem. Soc. 46, 23-34.
22. Harris, K. D. M. & Tremayne, M. (1996). Chem. Mater. 8, 2554-2570.
23. Jeffrey, G. A. (1990). Acta Cryst. B46, 89-103.
24. Jönsson, P.-G. (1976). Acta Cryst. B32, 232-235.
25. Jorgensen, W. L., Chandrasekhar, J., Madura, J. D., Impey, R. W. & Klein, M. L. (1983). J. Chem. Phys. 79, 926-935.
26. Jorgensen, W. L., Maxwell, D. S. & Tirado-Rives. J. (1996). J. Am. Chem. Soc. 118, 11225-11236.
27. Karfunkel, H. R., Wu, Z. J., Burkhard, A., Rihs, G., Sinnreich, D., Buerger, H. M. & Stanek, J. (1996). Acta Cryst. B52, 555-561.
28. Lomer, T. R., Miller, A. & Beevers, C. A. (1963). Acta Cryst. 16, 264-268.
29. Longchambon, F., Avenel, D. & Neuman, A. (1976). Acta Cryst. B32, 1822-1826.
30. Louër, D. (1998). Acta Cryst. A54, 922-933.
31. Molecular Simulations Inc. (1997). Polymorph Predictor: Cerius2 User's Guide. Molecular Simulations Inc., San Diego, California, USA.
32. Mooij, W. T. M., van Duijneveldt, F. B., van Duijneveldt-van de Rijdt, J. G. C. M. & van Eijck, B. P. (1999). J. Phys. Chem. A, 103, 9872-9882.
33. Mooij, W. T. M., van Eijck, B. P. & Kroon, J. (1999). J. Phys. Chem. A, 103, 9883-9890.
34. Mooij, W. T. M., van Eijck, B. P., Price, S. L., Verwer, P. & Kroon, J. (1998). J. Comput. Chem. 19, 459-474.
35. Padmaja, N., Ramakumar, S. & Viswamitra, M. A. (1990). Acta Cryst. A46, 725-730.
36. Schmidt, M. U. & Dinnebier, R. E. (1999). J. Appl. Cryst. 32, 178-186.
37. Shoda, T., Yamahara, K., Okazaki, K. & Williams, D. E. (1995). J. Mol. Struct. (Theochem.) 333, 267-274.
38. Sluis, P. van der & Kroon, J. (1989). J. Cryst. Growth, 97, 645-656.
39. Taga, T. & Osaki, K. (1969). Tetrahedron Lett. 51, 4433-4434.
40. Tajima, N., Tanaka, T., Arikawa, T., Sakurai, T., Teramae, S. & Hirano, T. (1995). Bull. Chem. Soc. Jpn, 68, 519-527.
41. Verwer, P. & Leusen, F. J. J. (1998). Reviews in Computational Chemistry, edited by K. B. Lipkowitz and D. B. Boyd, Vol. 12, pp. 327-365. New York: Wiley-VCH.
42. Williams, D. E. (1996). Acta Cryst. A52, 326-328.
43. Wilson, A. J. C. (1993). Acta Cryst. A49, 795-806.