Effects of weak intermolecular interactions on the molecular isomerism of tricobalt metal chains

Journal of the American Chemical Society

Volumn 131, Issue 22, 2009, Pages 7580-7591

  Poulsen, Rasmus D ^a   Overgaard, Jacob ^a   Schulman, Alexander ^b   Østergaard, Christina ^a   Murillo, Carlos A ^c   Spackman, Mark A ^d   Iversen, Bo B ^a  

^a AARHUS UNIVERSITY   (Denmark)

^b CHALMERS UNIVERSITY OF TECHNOLOGY   (Sweden)

^c TEXAS A AND M UNIVERSITY   (United States)

^d UNIVERSITY OF WESTERN AUSTRALIA   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATE DESCRIPTIONS; BOND DISTANCE; CHLORINE ATOM; COBALT ATOMS; COVALENT INTERACTIONS; CRYSTAL PACKINGS; CRYSTAL SOLVATE; DIFFERENT SOLVENTS; ELECTRON DENSITIES; INTERMOLECULAR INTERACTIONS; LINEAR CHAIN; METAL CHAIN; METAL-LIGAND INTERACTIONS; METAL-METAL BONDING; OCTAHEDRAL ENVIRONMENT; ORBITALS; SOLVENT CONTENT; SOLVENT MOLECULES; SPIN CROSSOVERS; SPIN-CROSSOVER TRANSITIONS; SYNCHROTRON X RAY DIFFRACTION; TEMPERATURE CHANGES; TOPOLOGICAL ANALYSIS; TOPOLOGICAL CHARGES; UNSYMMETRICAL; VARIATION IN BOND LENGTH; X-RAY DIFFRACTION DATA;

ATOMS; CHLORINE; COBALT COMPOUNDS; DIFFRACTION; LIGANDS; METAL ANALYSIS; METALS; OPTICAL FILTERS; SINGLE CRYSTALS; SOLVENTS; SPIN DYNAMICS; STEEL BEAMS AND GIRDERS; STEREOCHEMISTRY; STRUCTURAL METALS; SURFACE ANALYSIS; X RAY DIFFRACTION; X RAY DIFFRACTION ANALYSIS;

COBALT;

CHLORINE; COBALT DERIVATIVE; LIGAND;

ARTICLE; ATOM; CHEMICAL BOND; CRYSTAL STRUCTURE; ELECTRON; ISOMERISM; MOLECULAR INTERACTION; SOLVATE; SURFACE PROPERTY; SYNCHROTRON; TEMPERATURE; X RAY DIFFRACTION;

EID: 67650561422     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja8091032     Document Type: Article

References (82)

1. Lippard, S. J. Angew. Chem. 1998, 100, 353-370;
2. Angew. Chem., Int. Ed. Engl. 1988, 27, 344-361.
3. Rohmer, M. M.; Benard, M. Chem. Soc. Rev. 2001, 30, 340-354.
4. (a) Cotton, F. A.; Herrero, S.; Jiménez-Aparicio, R.; Murillo, C. A.; Urbanos, F. A.; Villagrán, D.; Wang, X. J. Am. Chem. Soc. 2007, 129, 12666-12667.
5. (b) Cannon, R. D.; White, R. P. Prog. Inorg. Chem. 1988, 36, 195-297.
6. (c) Oh, S. M.; Hendrickson, D. N.; Hassett, K. L.; Davis, R. E. J. Am. Chem. Soc. 1985, 107, 8009-8018.
7. (d) Ammeter, J. H.; Bürgi, H. B.; Gamp, E.; Meyer-Sandrin, V.; Jensen, W. P. Inorg. Chem. 1979, 18, 733-750.
8. (a) Dziobkowski, C. T.; Wrobleski, J. T.; Brown, D. B. Inorg. Chem. 1981, 20, 679-684.
9. (b) Woehler, S. E.; Wittebort, R. J.; Oh, S. E.; Hendrickson, D. N.; Inniss, D.; Strouse, C. E. J. Am. Chem. Soc. 1986, 108, 2938-2946.
10. (c) Sato, T.; Ambe, F.; Endo, K.; Katada, M.; Maeda, H.; Nakamoto, T.; Sano, H. J. Am. Chem. Soc. 1996, 118, 3450-3458.
11. (d) Overgaard, J.; Larsen, F. K.; Schiøtt, B.; Iversen, B. B. J. Am. Chem. Soc. 2003, 125, 11088-11099.
12. (e) Wu, G; Zhang, Y.; Ribaud, L.; Coppens, P.; Wilson, C.; Iversen, B. B.; Larsen, F. K. Inorg. Chem. 1998, 37, 6078-6083.
13. (a) Hathawat, B. J. Coord. Chem. Rev. 1981, 35, 211-252.
14. (b) Simmons, C. J.; Hathaway, B. J.; Amornjarusiri, K.; Santarsiero, B. D.; Clearfield, A. J. Am. Chem. Soc. 1987, 109, 1947-1958.
15. (c) Simmons, C. J. New J. Chem. 1993, 17, 77-95.
16. (d) Iversen, B. B.; Larsen, F. K.; Figgis, B. N.; Reynolds, P. A. Acta Chem. Scand. 1994, 50, 800-809.
17. (e) Figgis, B. N.; Iversen, B. B.; Larsen, F. K.; Reynolds, P. A. Acta Crystallogr., Sect. B 1993, 49, 794-806.
18. (a) Kambara, T.; Hendrickson, D. N.; Sorai, M.; Oh, S. M. J. Chem. Phys. 1986, 85, 2895-2909.
19. (b) Cannon, R. D.; Montri, L.; Brown, D. B.; Marshall, K. M.; Elliott, C. M. J. Am. Chem. Soc. 1984, 106, 2591-2594.
20. See for example,(a) Berry, J. F. In Multiple Bonds Between Metal Atoms; Cotton, F. A., Murillo, C. A., Walton, R. A., Eds.; Springer Science and Business Media, Inc.: New York, 2005; pp 669-706 and references therein.
21. Clerac, R.; Cotton, F. A.; Daniels, L. M.; Dunbar, K. R.; Kirschbaum, K.; Murillo, C. A.; Pinkerton, A. A.; Schultz, A. J.; Wang, X. P. J. Am. Chem. Soc. 2000, 122, 6226-6236.
22. See e.g.: (a) Cotton, F. A.; Daniels, L. M.; Jordan, G. T.; Murillo, C. A. J. Am. Chem. Soc. 1997, 119, 10377-10381.
23. (b) Clerac, R.; Cotton, F. A.; Dunbar, K. R.; Lu, T.; Murillo, C. A.; Wang, X. J. Am. Chem. Soc. 2000, 122, 2272-2278.
24. (c) Clerac, R.; Cotton, F. A.; Daniel, L. M.; Dunbar, K. R.; Murillo, C. A.; Wang, X. Inorg. Chem. 2001, 40, 1256-1264.
25. (a) Clerac, R.; Cotton, F. A.; Jeffrey, S. P.; Murillo, C. A.; Wang, X. Inorg. Chem. 2001, 40, 1265-1270.
26. (b) Cotton, F. A.; Murillo, C. A.; Wang, X. Inorg. Chem. 1999, 38, 6294-6297.
27. Berry, J. F.; Cotton, F. A.; Lu, T. B.; Murillo, C. A.; Roberts, B. K.; Wang, X. P. J. Am. Chem. Soc. 2004, 126, 7082-7096.
28. (a) Benbellat, N.; Rohmer, M. M.; Benard, M. Chem. Commun. 2001, 2368-2369.
29. (b) Rohmer, M. M.; Benard, M. J. Am. Chem. Soc. 1998, 120, 9372-9373.
30. (c) Rohmer, M. M.; Strich, A.; Benard, M.; Malrieu, J. P. J. Am. Chem. Soc. 2001, 123, 9126-9134.
31. (a) Pantazis, D. A.; McGrady, J. E. J. Am. Chem. Soc. 2006, 128, 4128-4135.
32. (b) Pantazis, D. A.; Murillo, C. A.; McGrady, J. E. Dalton Trans. 2008, 608-614.
33. Bader, R. F. W. Atoms in Molecules: A Quantum Theory; Clarendon Press, Oxford, 1990.
34. (a) Bianchi, R.; Gervasio, G.; Marabello, D. Acta Crystallogr., Sect. B 2001, 57, 638-645.
35. (b) Bianchi, R.; Gervasio, G.; Marabello, D. Inorg. Chem. 2000, 39, 2360-2366.
36. (c) Macchi, P.; Proserpio, D. M.; Sironi, A. J. Am. Chem. Soc. 1998, 120, 13429-13435.
37. (d) Macchi, P.; Garlaschelli, L.; Martinengo, S.; Sironi, A. J. Am. Chem. Soc. 1999, 121, 10428-10429.
38. (e) Farrugia, L. J.; Mallinson, P. R.; Stewart, B. Acta Crystallogr., Sect. B 2003, 59, 234-247.
39. (f) Clausen, H. F.; Overgaard, J.; Chen, Y. S.; Iversen, B. B. J. Am. Chem. Soc. 2008, 130, 7988-7996.
40. (g) Overgaard, J.; Clausen, H. F.; Platts, J. A.; Iversen, B. B. J. J. Am. Chem. Soc. 2008, 130, 3834-3843.
41. (a) Coppens, P. X-ray Charge Densities and Chemical Bonding; Oxford Science Publications: New York, 1997.
42. (a) Koritsanszky, T.; Coppens, P. Chem. Rev. 2001, 101, 1583-1627.
43. (b) Coppens, P.; Larsen, F. K.; Iversen, B. B. Coord. Chem. Rev. 2004, 249, 179-195.
44. (a) Koritzansky, T.; Flaig, R.; Zobel, D.; Krane, H.-G.; Morgenroth, W.; Luger, P. Science 1998, 279, 356-358.
45. (b) Iversen, B. B.; Larsen, F. K.; Pinkerton, A.; Martin, A.; Darovsky, A.; Reynolds, P. A. Acta Crystallogr., Sect. B 1999, 55, 363-374.
46. (c) Overgaard, J.; Schiøtt, B.; Larsen, F. K.; Iversen, B. B. Chem.-Eur. J. 2001, 7, 3756-3767.
47. (d) Overgaard, J.; Iversen, B. B.; Palii, S. P.; Timco, G. A.; Gerbeleu, N. V.; Singerean, L.; Larsen, F. K. Chem.-Eur. J. 2002, 8, 2775-2786.
48. (e) Poulsen, R. D.; Bentien, A.; Chevalier, M.; Iversen, B. B. J. Am. Chem. Soc. 2005, 127, 9156-9166.
49. (f) Poulsen, R. D.; Jørgensen, M.R. V.; Overgaard, J.; Larsen, F. K.; Morgenroth, W.; Graber, T.; Chen, Y.; Iversen, B. B. Chem.-Eur. J. 2007, 13, 9775-9790.
50. (g) Morgenroth, W.; Overgaard, J.; Clausen, H. F.; Svendsen, H.; Jørgensen, M. R. V.; Larsen, F. K.; Iversen, B. B. J. Appl. Crystallogr. 2008, 41, 846-853.
51. (a) Spackman, M. A.; Byrom, P. G. Chem. Phys. Lett. 1997, 267, 215-220.
52. (b) Spackman, M. A.; McKinnon, J. J. CrystEngComm 2002, 4, 378-392.
53. (c) McKinnon, J. J.; Spackman, M. A.; Mitchell, M. S. Acta Crystallogr., Sect. B 2004, 60, 627-668.
54. (d) McKinnon, J. J.; Jayatilaka, D.; Spackman, M. A. Chem. Commun. 2007, 3814-3816.
55. (e) Spackman, M. A.; McKinnon, J. J.; Jayatilaka, D. CrystEngComm 2008, 10, 377-388.
56. (f) Spackman, M. A.; Jayatilaka, D. CrystEngComm 2009, 11, 19-32.
57. Sheldrick, G. S. Acta Crystallogr., Sect. A 2008, 64, 112-122.
58. Hansen, N. K.; Coppens, P. Acta Crystallogr., Sect. A 1978, 34, 909-921.
59. Koritsanszky, T.; Howard, S. T.; Richter, T.; Macchi, P.; Volkov, A.; Gatti, C.; Mallinson, P. R.; Farrugia, L. J.; Su, Z.; Hansen, N. K. XD - A Computer Program Package for Multipole Refinement and Topological Analysis of Charge Densities from Diffraction Data; 2003; http://xd.chem.buffalo.edu.
60. Stewart, R. F.; Davidson, E. R.; Simpson, W. T. J. Chem. Phys. 1965, 42, 3175-3187.
61. Clementi, E.; Roetti, C. At. Nucl. Data Tables 1974, 14, 177.
62. (a) Harel, M.; Hirshfeld, F. L. Acta Crystallogr., Sect. B 1974, 31, 162-172.
63. (b) Hirshfeld, F. L. Acta Crystallogr., Sect. A 1976, 32, 239-244.
64. Hanson, B. L.; Martin, A.; Harp, J. M.; Bunick, C. G.; Parrish, D. A.; Kirschbaum, K.; Bunick, G. J.; Pinkerton, A. A. J. Appl. Crystallogr. 1999, 32, 814-820.
65. SAINT v7.12A; Bruker AXS Inc.: Madison, WI. 2005.
66. Blessing, R. H. J. Appl. Crystallogr. 1997, 30, 421-426, and references therein.
67. Desiraju, G. R. Crystal Engineering: The Design of Organic Solids; Elsevier: Amsterdam, 1989.
68. All results in this section have been obtained with a computer program for calculation and display of Hirshfeld surfaces and 2D fingerprint plots (Wolff, S. K.; Grimwood, D. J.; McKinnon, J. J.; Jayatilaka, D.; Spackman, M. A. CrystalExplorer2.1.; University of Western Australia: Crawley, Western Australia, 2007; http://hirshfeldsurface.net/CrystalExplorer).
69. CrystalExplorer accepts a structure input file in CIF format and because internal consistency is important when comparing structures, for the generation of Hirshfeld surfaces and all related properties; all bond lengths to hydrogen (or deuterium) atoms are set to typical neutron values (C-H = 1.083 Å, O-H = 0.983 Å, N-H = 1.009 Å; Allen, F. H.; Kennard, O.; Watson, D. G.; Brammer, L.; Orpen, A. G.; Taylor, R. J. Chem. Soc., Perkin Trans. 2 1987, S1-S19). Internuclear separations involving H atoms quoted in this section refer to these standardized proton positions.
70. (a) Chandrasekhar, K.; Bürgi, H. B. Acta Crystallogr., Sect B 1984, 387-397.
71. (b) Stebler, M.; Bürgi, H. B. J. Am. Chem. Soc. 1987, 109, 1395-1401.
72. (c) Wilson, C.; Iversen, B. B.; Overgaard, J.; Larsen, F. K.; Wu, G.; Palii, S. P.; Timco, G. A.; Gerbeleu, N. V. J. Am. Chem. Soc. 2000, 122, 11370-11379.
73. Bader, R. F. W. Monatsh. Chem. 2005, 136, 819-854.
74. Aduldecha, S.; Hathaway, B. J. Chem. Soc., Dalton Trans. 1991, 993-998.
75. (a) Clerac, R.; Cotton, F. A.; Dunbar, K. R.; Murillo, C. A.; Pascual, I.; Wang, X. P. Inorg. Chem. 1999, 38, 2655-2657.
76. Gatti, C.; Lasi, D. Faraday Discuss. 2007, 135, 55-78.
77. Gibbs, G. V.; Spackman, M. A.; Jayatilaka, D.; Rosso, K. M.; Cox, D. F. J. Phys. Chem. A 2006, 110, 12259-12266.
78. Macchi, P.; Schultz, A. J.; Larsen, F. K.; Iversen, B. B. J. Phys. Chem. A 2001, 105, 9231-9242.
79. Abramov, Yu A. Acta Crystallogr., Sect. A 1997, 53, 264-272.
80. See for instance: (a) Bianchi, R.; Gatti, C.; Adovasio, V.; Nardelli, M. Acta Crystallogr., Sect. B. 1996, 52, 471-478.
81. (b) Farrugia, L. J.; Mallinson, P.; Stewart, B. Acta Crystallogr. Sect. B 2003, 59, 234-247.
82. Holladay, A.; Leung, P.; Coppens, P. Acta Crystallogr., Sect. A 1983, 39, 377-387.