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Volume 69 
Part 5 
Page m253  
May 2013  

Received 26 March 2013
Accepted 3 April 2013
Online 10 April 2013

Key indicators
Single-crystal X-ray study
T = 173 K
Mean [sigma](C-C) = 0.003 Å
R = 0.038
wR = 0.092
Data-to-parameter ratio = 16.0
Details
Open access

Tetraacetonitrilelithium tetraisothiocyanatoborate

aInstitut für Anorganische und Analytische Chemie, Goethe-Universität Frankfurt, Max-von-Laue-Strasse 7, 60438 Frankfurt am Main, Germany, and bResearch & Development, Rockwood Lithium GmbH, Trakehner Str. 3, 60487 Frankfurt am Main, Germany
Correspondence e-mail: bolte@chemie.uni-frankfurt.de

The crystal structure of the title salt, [Li(CH3CN)4][B(NCS)4], is composed of discrete cations and anions. Both the Li and B atoms show a tetrahedral coordination by four equal ligands. The acetonitrile and isothiocyanate ligands are linear. The bond angles at the B atom are close to the ideal tetrahedral value [108.92 (18)-109.94 (16)°], but the bond angles at the Li atom show larger deviations [106.15 (17)-113.70 (17)°].

Related literature

Our group is interested in the synthesis of novel and improved electrolytes, namely borates with alkinyl or catecholate ligands, see: Lerner et al. (2007[Lerner, H.-W., Röder, J., Vitze, H., Bolte, M., Wagner, M. & Wietelmann, U. (2007). Ger. Patent No. 10 2007 047 812 A1.], 2012[Lerner, H.-W., Röder, J., Vitze, H., Bolte, M., Wagner, M. & Wietelmann, U. (2012). US Patent No. 8 222 457.]); Röder et al. (2008[Röder, J., Wietelmann, U., Vitze, H., Bolte, M., Lerner, H.-W. & Wagner, M. (2008). Ger. Patent No. 10 2008 041 812 A1.]). For the preparation, see: Kleemann & Newman (1981[Kleemann, L. P. & Newman, G. H. (1981). US Patent No. 4 279 976.]).

[Scheme 1]

Experimental

Crystal data
  • [Li(C2H3N)4](C4BN4S4)

  • Mr = 414.29

  • Monoclinic, C 2/c

  • a = 21.219 (3) Å

  • b = 9.4756 (14) Å

  • c = 21.596 (4) Å

  • [beta] = 92.845 (10)°

  • V = 4336.8 (12) Å3

  • Z = 8

  • Mo K[alpha] radiation

  • [mu] = 0.45 mm-1

  • T = 173 K

  • 0.35 × 0.29 × 0.15 mm

Data collection
  • Stoe IPDS II two-circle diffractometer

  • Absorption correction: multi-scan (X-AREA; Stoe & Cie, 2001[Stoe & Cie (2001). X-AREA. Stoe & Cie, Darmstadt, Germany.]) Tmin = 0.858, Tmax = 0.936

  • 24466 measured reflections

  • 3816 independent reflections

  • 2681 reflections with I > 2[sigma](I)

  • Rint = 0.074

Refinement
  • R[F2 > 2[sigma](F2)] = 0.038

  • wR(F2) = 0.092

  • S = 0.97

  • 3816 reflections

  • 239 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.18 e Å-3

  • [Delta][rho]min = -0.25 e Å-3

Data collection: X-AREA (Stoe & Cie, 2001[Stoe & Cie (2001). X-AREA. Stoe & Cie, Darmstadt, Germany.]); cell refinement: X-AREA; data reduction: X-AREA; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: XP in SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); software used to prepare material for publication: SHELXL97 and publCIF (Westrip, 2010[Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.]).


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: NG5320 ).


References

Kleemann, L. P. & Newman, G. H. (1981). US Patent No. 4 279 976.
Lerner, H.-W., Röder, J., Vitze, H., Bolte, M., Wagner, M. & Wietelmann, U. (2007). Ger. Patent No. 10 2007 047 812 A1.
Lerner, H.-W., Röder, J., Vitze, H., Bolte, M., Wagner, M. & Wietelmann, U. (2012). US Patent No. 8 222 457.
Röder, J., Wietelmann, U., Vitze, H., Bolte, M., Lerner, H.-W. & Wagner, M. (2008). Ger. Patent No. 10 2008 041 812 A1.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [ChemPort] [details]
Stoe & Cie (2001). X-AREA. Stoe & Cie, Darmstadt, Germany.
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.  [ISI] [CrossRef] [ChemPort] [details]


Acta Cryst (2013). E69, m253  [ doi:10.1107/S1600536813009082 ]

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