Tris(hy­droxy­meth­yl)methanaminium trifluoro­acetate

Liu, M.-L.

doi:10.1107/S1600536811052226

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 (C-C) = 0.003 Å
R = 0.061
wR = 0.155
Data-to-parameter ratio = 15.7
Details

Tris(hydroxymethyl)methanaminium trifluoroacetate

Ming-Liang Liu ^a ^*

^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-HO and O-HO hydrogen bonds link the ions, forming a complex three-dimensional network.

Related literature

For background to ferroelectric complexes, see: Fu et al. (2011); Zhang et al. (2010). For a related structure, see: Rudman et al. (1983).

Experimental

Crystal data

C₄H₁₂NO₃⁺·C₂F₃O₂^-
M_r = 235.17
Monoclinic, P 2₁ /c
a = 8.5137 (17) Å
b = 6.1210 (12) Å
c = 18.283 (4) Å
= 99.34 (3)°
V = 940.1 (3) Å³
Z = 4
Mo K radiation
= 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) T_min = 0.963, T_max = 0.971
9320 measured reflections
2148 independent reflections
1755 reflections with I > 2(I)
R_int = 0.041
3 standard reflections every 180 reflections intensity decay: none

Refinement

R[F² > 2(F²)] = 0.061
wR(F²) = 0.155
S = 1.02
2148 reflections
137 parameters
H-atom parameters constrained
_max = 0.62 e Å^-3
_min = -0.57 e Å^-3

Table 1
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
O1-H1O2ⁱ	0.82	1.86	2.644 (2)	159
O2-H2O5	0.82	1.86	2.673 (3)	170
O3-H3O4ⁱⁱ	0.82	1.87	2.677 (3)	170
N1-H1AO4ⁱⁱⁱ	0.89	1.91	2.795 (3)	171
N1-H1BO1^iv	0.89	1.98	2.854 (2)	168
N1-H1CO3^v	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); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); 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.
Rigaku (2005). CrystalClear. Rigaku Corporation, Tokyo, Japan.
Rudman, R., Lippman, R., Sake Gowda, D. S. & Eilerman, D. (1983). Acta Cryst. C39, 1267-1271.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Zhang, W., Chen, L. Z., Gou, M., Li, Y. H., Fu, D. W. & Xiong, R. G. (2010). Cryst. Growth Des. 10, 1025-1027.

organic compounds