Sodium penta­fluoro­phenyl­borate

Vitze, H.; Lerner, H.-W.; Bolte, M.

doi:10.1107/S1600536812042584

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 (C-C) = 0.010 Å
R = 0.058
wR = 0.138
Data-to-parameter ratio = 6.5
Details

Sodium pentafluorophenylborate

Hannes Vitze,^a Hans-Wolfram Lerner ^a and Michael Bolte ^a ^*

^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 NaB [2.848 (8), 2.842 (7) and 2.868 (8) Å] and two short NaF 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). For a description of the Cambridge Structural Database, see: Allen (2002).

Experimental

Crystal data

Na⁺·C₆H₃BF₅^-
M_r = 203.88
Monoclinic, P 2₁
a = 4.6813 (10) Å
b = 6.1986 (16) Å
c = 12.993 (3) Å
= 92.995 (17)°
V = 376.51 (15) Å³
Z = 2
Mo K radiation
= 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 and Blessing, 1995) T_min = 0.951, T_max = 0.993
2267 measured reflections
775 independent reflections
601 reflections with I > 2(I)
R_int = 0.116

Refinement

R[F² > 2(F²)] = 0.058
wR(F²) = 0.138
S = 1.01
775 reflections
119 parameters
1 restraint
H-atom parameters constrained
_max = 0.37 e Å^-3
_min = -0.45 e Å^-3

Data collection: X-AREA (Stoe & Cie, 2001); cell refinement: X-AREA; data reduction: X-AREA; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: XP in SHELXTL (Sheldrick, 2008); 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.
Blessing, R. H. (1995). Acta Cryst. A51, 33-38.
Schnurr, A., Samigullin, K., Breunig, J. M., Bolte, M., Lerner, H.-W. & Wagner, M. (2011). Organometallics, 30, 2838-2843.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Spek, A. L. (2009). Acta Cryst. D65, 148-155.
Stoe & Cie (2001). X-AREA. Stoe & Cie, Darmstadt, Germany.

metal-organic compounds