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Volume 68 
Part 1 
Page o225  
January 2012  

Received 3 December 2011
Accepted 18 December 2011
Online 23 December 2011

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.006 Å
Disorder in solvent or counterion
R = 0.073
wR = 0.226
Data-to-parameter ratio = 17.1
Details
Open access

Methylammonium tetrafluoridoborate 18-crown-6 clathrate

aOrdered Matter Science Research Center, Southeast University, Nanjing 211189, People's Republic of China
Correspondence e-mail: jinyunihao@yahoo.cn

In the title compound, CH3NH3+·BF4-·C12H24O6, the methylammonium cation makes three N-H...O hydrogen bonds to the 18-crown-6 molecule. The -NH3+ and -CH3 groups of the cation adopt a staggered conformation. The F atoms of the tetrafluoridoborate anion are disordered over two sets of sites in a 0.519 (11):0.481 (11) ratio. Weak C-H...F interactions occur in the crystal, which possibly correlate with the anion disorder.

Related literature

For related structures, see: Henschel et al. (1999[Henschel, D., Wijaya, K., Jones, P. G. & Blaschette, A. (1999). Acta Cryst. C55, 664-668.]); Trueblood et al. (1982[Trueblood, K.-N., Knobler, C.-B., Lawrence, D.-S. & Stevens, R.-V. (1982). J. Am. Chem. Soc. 104, 1355-1362.]). For the possible relationship of the title compound to molecular ferroelectrics, see: Wu et al. (2011[Wu, D.-H., Ge, J.-Z., Cai, H.-L., Zhang, W. & Xiong, R.-G. (2011). CrystEngComm, 13, 319-324.]).

[Scheme 1]

Experimental

Crystal data
  • CH6N+·BF4-·C12H24O6

  • Mr = 383.19

  • Monoclinic, C 2/c

  • a = 24.375 (5) Å

  • b = 8.5404 (17) Å

  • c = 21.345 (4) Å

  • [beta] = 116.90 (3)°

  • V = 3962.7 (14) Å3

  • Z = 8

  • Mo K[alpha] radiation

  • [mu] = 0.12 mm-1

  • T = 293 K

  • 0.3 × 0.3 × 0.2 mm

Data collection
  • Rigaku Mercury CCD diffractometer

  • Absorption correction: multi-scan (CrystalClear; Rigaku, 2005[Rigaku (2005). CrystalClear. Rigaku Corporation, Tokyo, Japan.]) Tmin = 0.489, Tmax = 1.000

  • 19676 measured reflections

  • 4519 independent reflections

  • 2155 reflections with I > 2[sigma](I)

  • Rint = 0.061

Refinement
  • R[F2 > 2[sigma](F2)] = 0.073

  • wR(F2) = 0.226

  • S = 1.03

  • 4519 reflections

  • 265 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.25 e Å-3

  • [Delta][rho]min = -0.19 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
N1-H1C...O2 0.89 1.98 2.867 (3) 171
N1-H1B...O6 0.89 1.99 2.866 (3) 168
N1-H1A...O4 0.89 1.99 2.876 (3) 171
C2-H2B...F2'i 0.97 2.41 3.345 (14) 163
C7-H7B...F3' 0.97 2.52 3.481 (13) 172
C9-H9B...F1'ii 0.97 2.49 3.306 (12) 142
C9-H9B...F2'ii 0.97 2.36 3.298 (17) 163
C11-H11A...F4'iii 0.97 2.47 3.393 (12) 158
Symmetry codes: (i) [x, -y+1, z-{\script{1\over 2}}]; (ii) x, y+1, z; (iii) [-x, y+1, -z+{\script{1\over 2}}].

Data collection: CrystalClear (Rigaku, 2005[Rigaku (2005). CrystalClear. Rigaku Corporation, Tokyo, Japan.]); cell refinement: CrystalClear; data reduction: CrystalClear; 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: 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: HB6552 ).


Acknowledgements

The author thanks Southeast University for support.

References

Henschel, D., Wijaya, K., Jones, P. G. & Blaschette, A. (1999). Acta Cryst. C55, 664-668.  [CrossRef] [details]
Rigaku (2005). CrystalClear. Rigaku Corporation, Tokyo, Japan.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Trueblood, K.-N., Knobler, C.-B., Lawrence, D.-S. & Stevens, R.-V. (1982). J. Am. Chem. Soc. 104, 1355-1362.  [CrossRef] [ChemPort]
Wu, D.-H., Ge, J.-Z., Cai, H.-L., Zhang, W. & Xiong, R.-G. (2011). CrystEngComm, 13, 319-324.  [ISI] [CSD] [CrossRef] [ChemPort]


Acta Cryst (2012). E68, o225  [ doi:10.1107/S1600536811054432 ]

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