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Volume 69 
Part 8 
Page m429  
August 2013  

Received 29 April 2013
Accepted 20 June 2013
Online 3 July 2013

Key indicators
Single-crystal X-ray study
T = 173 K
Mean [sigma](C-C) = 0.005 Å
R = 0.028
wR = 0.071
Data-to-parameter ratio = 16.3
Details
Open access

(2,2'-Bipyridyl-[kappa]2N,N')bis([eta]5-pentamethylcyclopentadienyl)barium

aChemistry Department and Chemical Sciences Division of Lawrence Berkeley National Laboratory, University of California, Berkeley, California 94720, USA
Correspondence e-mail: SSrozenel@lbl.gov

In the title compound, [Ba(C10H15)2(C10H8N2)], the Ba-N distances are 2.798 (3) and 2.886 (3) Å, and the Cp ring centroid distances to Ba2+ are 2.7291 (7) and 2.7192 (9) Å. The angle between the N atoms in the bypyridine ligand and the metal ion is 56.80 (8)° and the N-C-C-N torsion angle in the bipyridine ligand is 1.7 (4)°. The bipyridine ligand is almost planar, the dihedral angle formed by the intersection of the planes defined by the pyridyl rings being 3.04 (19)°, and the angle between the plane defined by the Ba2+ ion and the two bipyridyl N atoms and the plane defined by the 12 atoms of the bipyridine ligand is 10.2 (3)°. The average Ba-N and Ba-centroid distances are 0.16 and 0.14 Å longer, respectively, than the equivalent distances in the isotypic strontium compound [Kazhdan et al. (2008[Kazhdan, D., Hu, Y.-J., Kokai, A., Levi, Z. & Rozenel, S. (2008). Acta Cryst. E64, m1134.]). Acta Cryst. E64, m1134]. This difference is in accord with the difference between the ionic radii of 0.16 Å suggested by Shannon [Acta Cryst. (1976[Shannon, R. D. (1976). Acta Cryst. A32, 751-767.]), A32, 751-767].

Related literature

For the isotypic strontium compound, see: Kazhdan et al. (2008[Kazhdan, D., Hu, Y.-J., Kokai, A., Levi, Z. & Rozenel, S. (2008). Acta Cryst. E64, m1134.]). For ionic radii, see: Shannon (1976[Shannon, R. D. (1976). Acta Cryst. A32, 751-767.]). For the synthesis and related molecules, see: Schultz et al. (2002[Schultz, M., Boncella, J. M., Berg, D. J., Tilley, T. D. & Andersen, R. A. (2002). Organometallics, 21, 460-472.]); Burns & Andersen (1987[Burns, C. J. & Andersen, R. A. (1987). J. Am. Chem. Soc. 109, 915-917.]).

[Scheme 1]

Experimental

Crystal data
  • [Ba(C10H15)2(C10H8N2)]

  • Mr = 563.96

  • Orthorhombic, P b c a

  • a = 15.551 (7) Å

  • b = 17.022 (7) Å

  • c = 20.865 (9) Å

  • V = 5523 (4) Å3

  • Z = 8

  • Mo K[alpha] radiation

  • [mu] = 1.46 mm-1

  • T = 173 K

  • 0.18 × 0.15 × 0.12 mm

Data collection
  • Bruker SMART 1000 CCD diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2009[Bruker (2009). APEX2, SAINT and SADABS. Bruker AXS Inc. Madison, Wisconsin, USA.]) Tmin = 0.780, Tmax = 0.845

  • 23745 measured reflections

  • 5034 independent reflections

  • 3985 reflections with I > 2[sigma](I)

  • Rint = 0.031

Refinement
  • R[F2 > 2[sigma](F2)] = 0.028

  • wR(F2) = 0.071

  • S = 1.07

  • 5034 reflections

  • 308 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.86 e Å-3

  • [Delta][rho]min = -0.53 e Å-3

Data collection: APEX2 (Bruker, 2009[Bruker (2009). APEX2, SAINT and SADABS. Bruker AXS Inc. Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2009[Bruker (2009). APEX2, SAINT and SADABS. Bruker AXS Inc. Madison, Wisconsin, USA.]); data reduction: SAINT; program(s) used to solve structure: SIR97 (Altomare et al., 1999[Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G. & Spagna, R. (1999). J. Appl. Cryst. 32, 115-119.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: ORTEP-32 (Farrugia, 2012[Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.]); software used to prepare material for publication: WinGX (Farrugia, 2012[Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.]).


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: HP2057 ).


Acknowledgements

The authors thank Dr Fred Hollander, Dr Antonio DiPasquale and Professor Richard Andersen. This work was supported by the Director, Office of Science, Office of Basic Energy Sciences, and the Division of Chemical Sciences, Geosciences and Biosciences of the US Department of Energy under contract No. DE-AC02-05CH11231.

References

Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G. & Spagna, R. (1999). J. Appl. Cryst. 32, 115-119.  [Web of Science] [CrossRef] [ChemPort] [IUCr Journals]
Bruker (2009). APEX2, SAINT and SADABS. Bruker AXS Inc. Madison, Wisconsin, USA.
Burns, C. J. & Andersen, R. A. (1987). J. Am. Chem. Soc. 109, 915-917.  [CrossRef] [ChemPort] [Web of Science]
Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.  [Web of Science] [CrossRef] [ChemPort] [IUCr Journals]
Kazhdan, D., Hu, Y.-J., Kokai, A., Levi, Z. & Rozenel, S. (2008). Acta Cryst. E64, m1134.  [CSD] [CrossRef] [IUCr Journals]
Schultz, M., Boncella, J. M., Berg, D. J., Tilley, T. D. & Andersen, R. A. (2002). Organometallics, 21, 460-472.  [CrossRef] [ChemPort]
Shannon, R. D. (1976). Acta Cryst. A32, 751-767.  [CrossRef] [IUCr Journals]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [ChemPort] [IUCr Journals]


Acta Cryst (2013). E69, m429  [ doi:10.1107/S1600536813017170 ]

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