Troublesome crystal structures: Prevention, detection, and resolution

Journal of Research of the National Institute of Standards and Technology

Volumn 101, Issue 3, 1996, Pages 327-339

  Harlow, Richard L ^a,b  

^a DUPONT COMPANY   (United States)

^b DuPont Company ^*

Author keywords

Fuzzy structures; Incorrect structures; R value; Single crystal structures; Thermal parameters

Indexed keywords

EID: 0000384404     PISSN: 1044677X     EISSN: None     Source Type: Journal    
DOI: 10.6028/jres.101.034     Document Type: Article

References (41)

1. J. A. Ibers, Critical Evaluation of Chemical and Physical Structural Information: D. R. Lide and M. A. Paul, eds., National Academy of Sciences, Washington, DC (1974) pp. 199-218.
2. P. G. Jones, Chem. Soc. Rev. 13, 157-172 (1984).
3. G. Parkin, Chem. Rev. 93, 887-911 (1993).
4. R. E. Marsh and I. Bernai, Acta Cryst. B51, 300-307 (1995).
5. W. H. Baur and E. Tillmanns, Acta Cryst. B42, 95-111 (1986); W. H. Baur and D. Kassner, Acta Cryst. B48, 356-369 (1992); W. H. Baur, Acta Cryst. B50, 141-146 (1994).
6. W. H. Baur and E. Tillmanns, Acta Cryst. B42, 95-111 (1986); W. H. Baur and D. Kassner, Acta Cryst. B48, 356-369 (1992); W. H. Baur, Acta Cryst. B50, 141-146 (1994).
7. W. H. Baur and E. Tillmanns, Acta Cryst. B42, 95-111 (1986); W. H. Baur and D. Kassner, Acta Cryst. B48, 356-369 (1992); W. H. Baur, Acta Cryst. B50, 141-146 (1994).
8. J. P. Ferraris, R. G. Andrus, and D. C. Hrncir, J. Chem. Soc., Chem. Commun., 1318-1320 (1989).
9. t-Bu]In.
10. C. A. Ogle, T. C. Masterman, and J. L. Hubbard, J. Chem. Soc., Chem. Commun., 1733-1734 (1990).
11. K. R. Dunbar and S. C. Haefner, Inorg. Chem. 31, 3676-3679 (1992).
12. R. L. Harlow, D. L. Thorn, R. T. Baker, and N. L. Jones, Inorg. Chem. 31, 993-997 (1992).
13. R. Lingnau and J. Straehle, Angew. Chem. Int. Ed. Engl. 27, 436 (1988).
14. A. Haaland, K. Rypdal, H. P. Verne, W. Scherer, and W. R. Thiel, Angew. Chem. Int. Ed. Engl. 33, 2443-2445 (1994).
15. K. Yoon and G. Parkin, J. Amer. Chem. Soc. 113, 1437-1438 (1991).
16. There are very good general discussions of bond stretch isomerism given in the Ref. 3 and in V. Gibson and M. McPartlin, J. Chem. Soc. Dalton Trans. 947-956 (1992).
17. P. Miele, J. D. Foulon, N. Hovnanian, J. Durand, and L. Cot, Eur. J. Solid State Inorg. Chem. 29, 573-583 (1992).
18. R. K. Laxman, A. M. James, F. R. Fronczek, and A. W. Maverick, Inorg. Chem., submitted.
19. Unit cell dimensions agree with those reported by J. J. Randall, L. Katz, and R. Ward, J. Amer. Chem. Soc. 266-267 (1957).
20. M. K. Crawford, M. A. Subramanian, R. L. Harlow, J. A. Fernandez-Baca, Z. R. Wang, and D. C. Johnston, Rhys. Rev. B49, 9198-9201 (1994).
21. J. Iball and S. N. Scrimgeour, Acta Cryst. B33, 1194-1196 (1977).
22. G. Zanotti, A. Del Pra, G. Bombieri, and A. M. Tamburro, Acta Cryst. B34, 2138-2141 (1978).
23. C. J. L. Lock, R. A. Speranzini, and M. Zvagulis, Acta Cryst. B36, 1789-1793 (1980).
24. J. J. Schneider, R. Goddard, S. Werner, and C. Krueger, Angew. Chem. Int. Ed. Engl. 30, 1124-1126 (1991).
25. K. H. Theopold, J. L. Kersten, A. L. Rheingold, C. P. Casey, R. A. Wiedenhoefer, and C. E. C. A. Hop, Angew. Chem. Int. Ed. Engl. 31, 1341-1343 (1992).
26. D. W. J. Cruickshank and W. S. McDonald, Acta Cryst. 23, 9-11 (1967).
27. V. J. Murphy, D. Rabinovich, and G. Parkin, J. Amer. Chem. Soc. 117, 9762-9763 (1995).
28. C. Minqin and K. Prout, J. Struct. Chem. 5, 23-27 (1986).
29. R. Harlow, comments and graphs for "False Minima Can Cause Crystal Structure Errors," Science/technology article, by S. Borman, Chem. & Eng. News, October 2, 27-29 (1995).
30. W. J. Marshall and R. L. Harlow, manuscript in preparation.
31. A. Irving and H. M. N. H. Irving, J. Crystallogr. Spectrosc. Res. 18, 439-446 (1988).
32. M. Kapon and F. H. Herbstein, Acta Cryst. B51, 108-113 (1995).
33. T. Kaihoh, T. Itoh, K. Yamaguchi, and A. Ohsawa, J. Chem. Soc. Chem. Commun., 1608-1609 (1988).
34. K. Yamaguchi, T. Kaihoh, T. Itoh, and A. Ohsawa, Acta Cryst. C47, 590-592 (1991).
35. H. Schumann, M. Heisler, and J. Pickardt, J. Chem. Ber. 110, 1020-1026 (1977).
36. R. L. Harlow, S. A. Westcott, D. L. Thorn, and R. T. Baker, Inorg. Chem. 31, 323-326 (1992).
37. G. R. Desiraju, R. Kamala, B. H. Kumari, and J. A. R. P. Sarma, J. Chem. Soc. Perkin Trans. 2, 181-189 (1984).
38. G. R. Desiraju, J. C. Calabrese, and R. L. Harlow, Acta Cryst. B47, 77-86 (1991).
39. R. L. Harlow, Z. G. Li, W. J. Marshall, M. K. Crawford, and M. A. Subramanian, Mat. Res. Bull. 30, 217-223 (1995).
40. A complete discussion of the history, theory, and experiences, as well as a list of useful references on the bond-valence model, can be found in I. D. Brown, Acta Cryst. B48, 553-572 (1992). As an example of its usefulness in separating correct from incorrect structures, see R. L. Withers, J. G. Thompson, and A. D. Rae, J. Solid State Chemistry 94, 404-417 (1991).
41. A complete discussion of the history, theory, and experiences, as well as a list of useful references on the bond-valence model, can be found in I. D. Brown, Acta Cryst. B48, 553-572 (1992). As an example of its usefulness in separating correct from incorrect structures, see R. L. Withers, J. G. Thompson, and A. D. Rae, J. Solid State Chemistry 94, 404-417 (1991).