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Volume 69 
Part 3 
Page m148  
March 2013  

Received 26 January 2013
Accepted 6 February 2013
Online 13 February 2013

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.008 Å
R = 0.057
wR = 0.183
Data-to-parameter ratio = 20.5
Details
Open access

1,3-Dimethyl-1H-1,2,3-benzotriazol-3-ium tetrachloridoferrate(III)

aKey Laboratory of Eco-Environment-Related Polymer Materials of the Ministry of Education, Key Laboratory of Polymer Materials of Gansu Province, Key Laboratory of Bioelectrochemistry & Environmental Analysis of Gansu Province, College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou 730070, People's Republic of China
Correspondence e-mail: jcliu8@nwnu.edu.cn

The asymmetric unit of the title salt, (C8H10N3)[FeCl4], contains one 1,3-dimethyl-1H-1,2,3-benzotriazol-3-ium cation and one tetrachloridoferrate anion. The FeIII atom in the anion is tetrahedrally coordinated by four Cl atoms. In the crystal, interactions are observed between the Cl atoms and the triazolium ring [Cl...centroid distances = 3.587 (3) and 3.866 (3) Å].

Related literature

For related iron complexes, see: Hay et al. (2003[Hay, M. T., Hainaut, B. J. & Geib, S. J. (2003). Inorg. Chem. Commun. 6, 431-434.]); Liu et al. (2000[Liu, F., John, K. D., Scott, B. L., Baker, T. R., Ott, K. C. & Tumas, W. (2000). Angew. Chem. Int. Ed. 39, 3127-3130.]); Lorenz et al. (2000[Lorenz, V., Fischer, A. & Edelmann, F. T. (2000). Z. Anorg. Allg. Chem. 626, 1728-1730.]); Shapley et al. (2003[Shapley, P. A., Bigham, W. S. & Hay, M. T. (2003). Inorg. Chim. Acta, 345, 255-260.]).

[Scheme 1]

Experimental

Crystal data
  • (C8H10N3)[FeCl4]

  • Mr = 345.84

  • Orthorhombic, P b c a

  • a = 10.2920 (5) Å

  • b = 12.5518 (6) Å

  • c = 22.5857 (9) Å

  • V = 2917.7 (2) Å3

  • Z = 8

  • Mo K[alpha] radiation

  • [mu] = 1.74 mm-1

  • T = 293 K

  • 0.32 × 0.28 × 0.25 mm

Data collection
  • Oxford Diffraction SuperNova (Dual, Cu at zero, Eos) diffractometer

  • Absorption correction: multi-scan (CrysAlis PRO; Oxford Diffraction, 2012[Oxford Diffraction (2012). CrysAlis PRO. Agilent Technologies, Yarnton, Oxfordshire, England.]) Tmin = 0.578, Tmax = 0.647

  • 8114 measured reflections

  • 3016 independent reflections

  • 1828 reflections with I > 2[sigma](I)

  • Rint = 0.031

Refinement
  • R[F2 > 2[sigma](F2)] = 0.057

  • wR(F2) = 0.183

  • S = 1.05

  • 3016 reflections

  • 147 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.53 e Å-3

  • [Delta][rho]min = -0.39 e Å-3

Data collection: CrysAlis PRO (Oxford Diffraction, 2012[Oxford Diffraction (2012). CrysAlis PRO. Agilent Technologies, Yarnton, Oxfordshire, England.]); cell refinement: CrysAlis PRO; data reduction: CrysAlis PRO; 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: HY2615 ).


Acknowledgements

We are thankful for support of this study by the National Natural Science Foundation of China (grant No. J0730425) and the Gansu Provincial Natural Science Foundation of China (grant No. 0710RJZA113).

References

Hay, M. T., Hainaut, B. J. & Geib, S. J. (2003). Inorg. Chem. Commun. 6, 431-434.  [ISI] [CSD] [CrossRef] [ChemPort]
Liu, F., John, K. D., Scott, B. L., Baker, T. R., Ott, K. C. & Tumas, W. (2000). Angew. Chem. Int. Ed. 39, 3127-3130.  [CrossRef] [ChemPort]
Lorenz, V., Fischer, A. & Edelmann, F. T. (2000). Z. Anorg. Allg. Chem. 626, 1728-1730.  [CSD] [CrossRef] [ChemPort]
Oxford Diffraction (2012). CrysAlis PRO. Agilent Technologies, Yarnton, Oxfordshire, England.
Shapley, P. A., Bigham, W. S. & Hay, M. T. (2003). Inorg. Chim. Acta, 345, 255-260.  [ISI] [CrossRef] [ChemPort]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]


Acta Cryst (2013). E69, m148  [ doi:10.1107/S1600536813003711 ]

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