4-Bromo­anilinium hexa­fluoro­phosphate monohydrate

Yang, Y.; Fu, X.

doi:10.1107/S1600536810018088

Volume 66
Part 6
Page o1430
June 2010

Received 13 May 2010
Accepted 16 May 2010
Online 22 May 2010

Key indicators
Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.007 Å
Disorder in solvent or counterion
R = 0.051
wR = 0.143
Data-to-parameter ratio = 13.7
Details

4-Bromoanilinium hexafluorophosphate monohydrate

Yong-le Yang ^a and Xue-qun Fu ^a ^*

^aOrdered Matter Science Research Center, Southeast University, Nanjing 210096, People's Republic of China
Correspondence e-mail: fuxuequn222@163.com

In the title compound, C₆H₇BrN⁺·PF₆^-·H₂O, N-HF, N-HO and O-HF hydrogen-bonding interactions stabilize the crystal structure and give rise to to chains running parallel to the c axis. In the anion, four of the F atoms are disordered over two sets of sites of equal occupancy.

Related literature

The title compound was synthesized as part of our group's search for ferroelectric compounds, which usually have a phase transition. For background to phase transition materials, see: Li et al. (2008); Zhang et al. (2009).

Experimental

Crystal data

C₆H₇BrN⁺·PF₆^-·H₂O
M_r = 336.02
Monoclinic, P 2₁ /c
a = 14.646 (8) Å
b = 5.075 (3) Å
c = 15.314 (8) Å
= 94.697 (11)°
V = 1134.5 (10) Å³
Z = 4
Mo K radiation
= 3.82 mm^-1
T = 298 K
0.20 × 0.20 × 0.20 mm

Data collection

Rigaku SCXmini diffractometer
Absorption correction: multi-scan (CrystalClear; Rigaku, 2005) T_min = 0.465, T_max = 0.484
11563 measured reflections
2584 independent reflections
1949 reflections with I > 2(I)
R_int = 0.043

Refinement

R[F² > 2(F²)] = 0.051
wR(F²) = 0.143
S = 1.05
2584 reflections
189 parameters
24 restraints
H atoms treated by a mixture of independent and constrained refinement
_max = 0.48 e Å^-3
_min = -0.54 e Å^-3

Table 1
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
N1-H1BF6	0.89	2.59	3.13 (3)	120
N1-H1CO1W	0.89	2.24	2.891 (5)	130
N1-H1AF2ⁱ	0.89	2.15	3.02 (2)	168
N1-H1BO1Wⁱⁱ	0.89	2.42	2.905 (5)	115
N1-H1BF4ⁱⁱⁱ	0.89	2.45	3.252 (5)	149
N1-H1CF5^iv	0.89	2.51	3.04 (2)	119
O1W-H1WBF6^v	0.75 (7)	2.34 (8)	3.00 (3)	148 (6)
O1W-H1WBF1^v	0.75 (7)	2.48 (7)	3.062 (5)	136 (6)
O1W-H1WAF5^vi	0.62 (7)	2.36 (7)	2.92 (2)	151 (7)
Symmetry codes: (i) $[-x+1, y-{\script{1\over 2}}, -z+{\script{3\over 2}}]$ ; (ii) x, y-1, z; (iii) -x+1, -y, -z+2; (iv) $[-x+1, y+{\script{1\over 2}}, -z+{\script{3\over 2}}]$ ; (v) -x+1, -y+1, -z+2; (vi) x, y+1, z.

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: PRPKAPPA (Ferguson, 1999).

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: JH2158 ).

Acknowledgements

The authors are grateful to the starter fund of Southeast University for financial support to buy the X-ray diffractometer.

References

Ferguson, G. (1999). PRPKAPPA. University of Guelph, Canada.
Li, X. Z., Qu, Z. R. & Xiong, R. G. (2008). Chin. J. Chem. 11, 1959-1962
Rigaku (2005). CrystalClear. Rigaku Corporation, Tokyo, Japan.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Zhang, W., Chen, L. Z., Xiong, R. G., Nakamura, T. & Huang, S. D. (2009). J. Am. Chem. Soc. 131, 12544-12545

organic compounds