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Volume 68 
Part 11 
Page m1371  
November 2012  

Received 10 October 2012
Accepted 11 October 2012
Online 20 October 2012

Key indicators
Single-crystal X-ray study
T = 173 K
Mean [sigma](C-C) = 0.010 Å
R = 0.058
wR = 0.138
Data-to-parameter ratio = 6.5
Details
Open access

Sodium pentafluorophenylborate

aInstitut für Anorganische Chemie, J. W. Goethe-Universität Frankfurt, Max-von-Laue-Str. 7, 60438 Frankfurt/Main, Germany
Correspondence e-mail: bolte@chemie.uni-frankfurt.de

The crystal structure of the title compound, Na[(C6F5)BH3], is composed of discrete anions and cations. The sodium cations are surrounded by four anions with three short Na...B [2.848 (8), 2.842 (7) and 2.868 (8) Å] and two short Na...F contacts [2.348 (5) and 2.392 (5) Å], forming a three-dimensional network. The anion is the first structural example of a pentafluorophenyl ring carrying a BH3 group.

Related literature

For synthetic background, see: Schnurr et al. (2011[Schnurr, A., Samigullin, K., Breunig, J. M., Bolte, M., Lerner, H.-W. & Wagner, M. (2011). Organometallics, 30, 2838-2843.]). For a description of the Cambridge Structural Database, see: Allen (2002)[Allen, F. H. (2002). Acta Cryst. B58, 380-388.].

[Scheme 1]

Experimental

Crystal data
  • Na+·C6H3BF5-

  • Mr = 203.88

  • Monoclinic, P 21

  • a = 4.6813 (10) Å

  • b = 6.1986 (16) Å

  • c = 12.993 (3) Å

  • [beta] = 92.995 (17)°

  • V = 376.51 (15) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 0.24 mm-1

  • T = 173 K

  • 0.21 × 0.18 × 0.03 mm

Data collection
  • STOE IPDS II two-circle-diffractometer

  • Absorption correction: multi-scan (MULABS; Spek, 2009[Spek, A. L. (2009). Acta Cryst. D65, 148-155.] and Blessing, 1995[Blessing, R. H. (1995). Acta Cryst. A51, 33-38.]) Tmin = 0.951, Tmax = 0.993

  • 2267 measured reflections

  • 775 independent reflections

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

  • Rint = 0.116

Refinement
  • R[F2 > 2[sigma](F2)] = 0.058

  • wR(F2) = 0.138

  • S = 1.01

  • 775 reflections

  • 119 parameters

  • 1 restraint

  • H-atom parameters constrained

  • [Delta][rho]max = 0.37 e Å-3

  • [Delta][rho]min = -0.45 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.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: NG5300 ).


References

Allen, F. H. (2002). Acta Cryst. B58, 380-388.  [ISI] [CrossRef] [details]
Blessing, R. H. (1995). Acta Cryst. A51, 33-38.  [CrossRef] [details]
Schnurr, A., Samigullin, K., Breunig, J. M., Bolte, M., Lerner, H.-W. & Wagner, M. (2011). Organometallics, 30, 2838-2843.  [CSD] [CrossRef] [ChemPort]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Spek, A. L. (2009). Acta Cryst. D65, 148-155.  [ISI] [CrossRef] [details]
Stoe & Cie (2001). X-AREA. Stoe & Cie, Darmstadt, Germany.


Acta Cryst (2012). E68, m1371  [ doi:10.1107/S1600536812042584 ]

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