Received 8 April 2013
In the title compound, [Co(C19H22N4O4)]PF6·0.064CH3CN, commonly known as [Co(bppd)]PF6·0.064CH3CN, where bppd represents the historical ligand name N,N'-bis(2-pyridylmethyl)-1,3-diaminopropane-N,N'-diacetate, the CoIII atom is coordinated in a distorted octahedral geometry with an N4O2 donor atom set. The acetate O atoms, which exhibit monodentate coordination, are oriented in a trans configuration with respect to each other, whereas the pyridyl N atoms are coordinated in a cis configuration. The compound crystallizes with two crystallographically unique cations and two anions per asymmetric unit along with a disordered, partially occupied (occupancy = 0.128) acetonitrile solvent molecule. Crystals of the title complex were found to be twinned by pseudomerohedry with a 180° rotation around [10-1] and a refined contribution of 90.5 (3)% of the major twin component.
For this and related ligands, see: Lacoste et al. (1965); Caravan et al. (1997); Kanamori et al. (2001); Kissel et al. (2013). For a structure with a derivative of this ligand, see: Sato et al. (2012). For a related CoIII-N,N'-bis(2-pyridylmethyl)-1,2-diaminoethane-N,N'-diacetate complex, [Co(bped)+], see: Caravan et al. (1997). For literature on possible applications, see: Caravan et al. (1997); Geraldes (1999); Jensen (2000); Heitzmann et al. (2009); Ogden et al. (2012); Sato et al. (2012).
Data collection: APEX2 (Bruker, 2008); cell refinement: SAINT (Bruker, 2008); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012); software used to prepare material for publication: enCIFer (Allen et al., 2004).
Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: WM2736 ).
This work was supported by Illinois State University, Loyola University Chicago, and the National Science Foundation (US, CHE-0645081). CCM also acknowledges the National Science Foundation for the purchase of the Bruker APEXII (CHE-10-39689). DSK wishes to thank Loyola University Chicago and the Schmitt Foundation for fifth year fellowship support. The authors also thank Dr M. Zeller (Youngstown State University) for helpful discussions.
Allen, F. H., Johnson, O., Shields, G. P., Smith, B. R. & Towler, M. (2004). J. Appl. Cryst. 37, 335-338.
Bruker (2008). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
Caravan, P., Rettig, S. J. & Orvig, C. (1997). Inorg. Chem. 36, 1306-1315.
Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.
Geraldes, C. F. G. C. (1999). NMR Supramol. Chem. 526, 133-154.
Heitzmann, M., Bravard, F., Gateau, C., Boubals, N., Berthon, C., Pecaut, J., Charbonnel, M. C. & Delangle, P. (2009). Inorg. Chem. 48, 246-256.
Jensen, M. P. (2000). J. Alloys Compd, 303-304, 137-145.
Kanamori, K., Kyotoh, A., Fujimoto, K., Nagata, K., Suzuki, H. & Okamoto, K. (2001). Bull. Chem. Soc. Jpn, 74, 2113-2118.
Kissel, D. S., Bender, J., Arnold, W. R., McLauchlan, C. C. & Herlinger, A. W. (2013). Paper #985. Division of Inorganic Chemistry, Lanthanide and Actinide Session, 245th ACS National Meeting and Exposition, New Orleans, LA, April 7-11, 2013.
Lacoste, R. G., Christoffers, G. V. & Martell, A. E. (1965). J. Am. Chem. Soc. 87, 2385-2388.
Ogden, M. D., Meier, G. P. & Nash, K. L. (2012). J. Solution Chem. 41, 1-16.
Sato, K., Ohnuki, T., Takahashi, H., Miyashita, Y., Nozaki, K. & Kanamori, K. (2012). Inorg. Chem. 51, 5026-2036.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.