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Volume 68 
Part 1 
Page o60  
January 2012  

Received 24 November 2011
Accepted 3 December 2011
Online 10 December 2011

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.003 Å
R = 0.061
wR = 0.155
Data-to-parameter ratio = 15.7
Details
Open access

Tris(hydroxymethyl)methanaminium trifluoroacetate

aOrdered Matter Science Research Center, Southeast University, Nanjing 211189, People's Republic of China
Correspondence e-mail: jgsdxlml@163.com

In the crystal structure of the title salt, C4H12NO3+·C2F3O2-, N-H...O and O-H...O hydrogen bonds link the ions, forming a complex three-dimensional network.

Related literature

For background to ferroelectric complexes, see: Fu et al. (2011[Fu, D. W., Zhang, W., Cai, H. L., Zhang, Y., Ge, J. Z., Xiong, R. G. & Huang, S. P. (2011). J. Am. Chem. Soc. 133, 12780-12786.]); Zhang et al. (2010[Zhang, W., Chen, L. Z., Gou, M., Li, Y. H., Fu, D. W. & Xiong, R. G. (2010). Cryst. Growth Des. 10, 1025-1027.]). For a related structure, see: Rudman et al. (1983[Rudman, R., Lippman, R., Sake Gowda, D. S. & Eilerman, D. (1983). Acta Cryst. C39, 1267-1271.]).

[Scheme 1]

Experimental

Crystal data
  • C4H12NO3+·C2F3O2-

  • Mr = 235.17

  • Monoclinic, P 21 /c

  • a = 8.5137 (17) Å

  • b = 6.1210 (12) Å

  • c = 18.283 (4) Å

  • [beta] = 99.34 (3)°

  • V = 940.1 (3) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 0.18 mm-1

  • T = 293 K

  • 0.36 × 0.32 × 0.28 mm

Data collection
  • Rigaku Mercury2 diffractometer

  • Absorption correction: multi-scan (CrystalClear; Rigaku, 2005[Rigaku (2005). CrystalClear. Rigaku Corporation, Tokyo, Japan.]) Tmin = 0.963, Tmax = 0.971

  • 9320 measured reflections

  • 2148 independent reflections

  • 1755 reflections with I > 2[sigma](I)

  • Rint = 0.041

  • 3 standard reflections every 180 reflections intensity decay: none

Refinement
  • R[F2 > 2[sigma](F2)] = 0.061

  • wR(F2) = 0.155

  • S = 1.02

  • 2148 reflections

  • 137 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.62 e Å-3

  • [Delta][rho]min = -0.57 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O1-H1...O2i 0.82 1.86 2.644 (2) 159
O2-H2...O5 0.82 1.86 2.673 (3) 170
O3-H3...O4ii 0.82 1.87 2.677 (3) 170
N1-H1A...O4iii 0.89 1.91 2.795 (3) 171
N1-H1B...O1iv 0.89 1.98 2.854 (2) 168
N1-H1C...O3v 0.89 2.02 2.899 (2) 169
Symmetry codes: (i) x, y-1, z; (ii) x-1, y, z; (iii) [-x+1, y-{\script{1\over 2}}, -z+{\script{1\over 2}}]; (iv) [-x+1, y+{\script{1\over 2}}, -z+{\script{1\over 2}}]; (v) [-x, y+{\script{1\over 2}}, -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: SHELXTL.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: GO2038 ).


Acknowledgements

The author thanks an anonymous advisor from the Ordered Matter Science Research Centre, Southeast University, for great help in the revision of this paper.

References

Fu, D. W., Zhang, W., Cai, H. L., Zhang, Y., Ge, J. Z., Xiong, R. G. & Huang, S. P. (2011). J. Am. Chem. Soc. 133, 12780-12786.  [ISI] [CSD] [CrossRef] [ChemPort] [PubMed]
Rigaku (2005). CrystalClear. Rigaku Corporation, Tokyo, Japan.
Rudman, R., Lippman, R., Sake Gowda, D. S. & Eilerman, D. (1983). Acta Cryst. C39, 1267-1271.  [CrossRef] [details]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Zhang, W., Chen, L. Z., Gou, M., Li, Y. H., Fu, D. W. & Xiong, R. G. (2010). Cryst. Growth Des. 10, 1025-1027.  [CSD] [CrossRef] [ChemPort]


Acta Cryst (2012). E68, o60  [ doi:10.1107/S1600536811052226 ]

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