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Volume 67 
Part 5 
Page m533  
May 2011  

Received 24 March 2011
Accepted 29 March 2011
Online 7 April 2011

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Key indicators
Single-crystal X-ray study
T = 110 K
Mean [sigma](C-C) = 0.003 Å
R = 0.044
wR = 0.113
Data-to-parameter ratio = 23.9
Details
Open access

Lithium difluoro(oxalato)borate tetramethylene sulfone disolvate

Joshua L. Allen,a Paul D. Boyleb and Wesley A. Hendersona*

aIonic Liquids & Electrolytes for Energy Technologies (ILEET) Laboratory, Department of Chemical and Biomolecular Engineering, North Carolina State University, 911 Partners Way, Raleigh, NC 27695, USA, and bX-ray Structural Facility, Department of Chemistry, North Carolina State University, 2620 Yarbrough Drive, Raleigh, NC 27695, USA
Correspondence e-mail: wesley_henderson@ncsu.edu

The title compound, Li+·C2BF2O4-·2C4H8O2S, is a dimeric species, which resides across a crystallographic inversion center. The dimers form eight-membered rings containing two Li+ cations, which are joined by O2S sulfone linkages. The Li+ cations are ligated by four O atoms from the anions and solvent molecules, forming a pseudo-tetrahedral geometry. The exocyclic coordination sites are occupied by O atoms from the oxalate group of the difluoro(oxalato)borate anion and an additional tetramethylene sulfone ligand.

Related literature

For physiochemical properties of tetramethylene sulfone (TMS), see: Della Monica et al. (1968[Della Monica, M., Jannelli, L. & Lamanna, U. (1968). J. Phys. Chem. 72, 1068-1071.]); Dudley et al. (1991[Dudley, J. T., Wilkinson, D. P., Thomas, G., LeVau, R., Woo, S., Blom, H., Horvath, C., Juzkow, M. W., Denis, B., Juric, P., Aghakian, P. & Dahn, J. R. (1991). J. Power Sources, 35, 59-82.]); Domanska et al. (1996[Domanska, U., Moollan, W. & Letcher, T. (1996). J. Chem. Eng. Data, 41, 261-265.]). For electrochemical properties of TMS, see: Xu & Angell (2002[Xu, K. & Angell, C. A. (2002). J. Electrochem. Soc. 149, A920-A926.]); Abouimrane et al. (2009[Abouimrane, A., Belharouak, I. & Amine, K. (2009). Electrochem. Commun. 11, 1073-1076.]); Sun & Angell (2009[Sun, X. & Angell, C. A. (2009). Electrochem. Commun. 11, 1418-1421.]). For electrochemical properties of lithium difluoro(oxalato)borate (LiDFOB), see: Zhang (2007[Zhang, S. S. (2007). J. Power Sources, 163, 713-718.]); Chen et al. (2007[Chen, Z., Liu, J. & Amine, K. (2007). Electrochem. Solid-State Lett. 10, A45-A47.]); Fu et al. (2010[Fu, M., Huang, K., Liu, S., Liu, J. & Li, Y. (2010). J. Power Sources, 195, 862-866.]).

[Scheme 1]

Experimental

Crystal data

  • Li+·C2BF2O4-·2C4H8O2S

  • Mr = 384.12

  • Monoclinic, P 21 /n

  • a = 13.9005 (4) Å

  • b = 5.8917 (1) Å

  • c = 19.9627 (5) Å

  • [beta] = 106.0101 (13)°

  • V = 1571.48 (7) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 0.40 mm-1

  • T = 110 K

  • 0.51 × 0.17 × 0.16 mm
Data collection

  • Bruker-Nonius Kappa X8 APEXII diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2009[Bruker (2009). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.823, Tmax = 0.939

  • 59573 measured reflections

  • 6723 independent reflections

  • 4514 reflections with I > 2[sigma](I)

  • Rint = 0.054
Refinement

  • R[F2 > 2[sigma](F2)] = 0.044

  • wR(F2) = 0.113

  • S = 1.02

  • 6723 reflections

  • 281 parameters

  • All H-atom parameters refined

  • [Delta][rho]max = 0.80 e Å-3

  • [Delta][rho]min = -0.45 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: SIR92 (Altomare et al., 1994[Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M. C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.]); program(s) used to refine structure: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: ORTEP-3 (Farrugia, 1997[Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.]); software used to prepare material for publication: cif2tables.py (Boyle, 2008[Boyle, P. D. (2008). http://www.xray.ncsu .edu/PyCIFUtils/]).

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: SI2348 ).

Acknowledgements

This work was funded by the US DOE BATT Program (contract DE-AC02-05-CH11231). JLA would like to thank the SMART Scholarship Program and the American Society for Engineering Education (ASEE) for the award of a SMART Graduate Research Fellowship.

References

Abouimrane, A., Belharouak, I. & Amine, K. (2009). Electrochem. Commun. 11, 1073-1076.  [ChemPort]
Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M. C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.  [CrossRef] [details]
Boyle, P. D. (2008). http://www.xray.ncsu .edu/PyCIFUtils/
Bruker (2009). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
Chen, Z., Liu, J. & Amine, K. (2007). Electrochem. Solid-State Lett. 10, A45-A47.  [ChemPort]
Della Monica, M., Jannelli, L. & Lamanna, U. (1968). J. Phys. Chem. 72, 1068-1071.  [ChemPort]
Domanska, U., Moollan, W. & Letcher, T. (1996). J. Chem. Eng. Data, 41, 261-265.  [ChemPort]
Dudley, J. T., Wilkinson, D. P., Thomas, G., LeVau, R., Woo, S., Blom, H., Horvath, C., Juzkow, M. W., Denis, B., Juric, P., Aghakian, P. & Dahn, J. R. (1991). J. Power Sources, 35, 59-82.  [ChemPort]
Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.  [CrossRef] [details]
Fu, M., Huang, K., Liu, S., Liu, J. & Li, Y. (2010). J. Power Sources, 195, 862-866.  [ChemPort]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Sun, X. & Angell, C. A. (2009). Electrochem. Commun. 11, 1418-1421.  [ChemPort]
Xu, K. & Angell, C. A. (2002). J. Electrochem. Soc. 149, A920-A926.  [ChemPort]
Zhang, S. S. (2007). J. Power Sources, 163, 713-718.  [ChemPort]

Acta Cryst (2011). E67, m533  [ doi:10.1107/S1600536811011743 ]

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