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Volume 64 
Part 8 
Page o1461  
August 2008  

Received 30 June 2008
Accepted 4 July 2008
Online 12 July 2008

Key indicators
Single-crystal X-ray study
T = 298 K
Mean [sigma](C-C) = 0.003 Å
R = 0.045
wR = 0.103
Data-to-parameter ratio = 18.2
Details
Open access

2-Amino-5-cyanopyridinium chloride

aOrdered Matter Science Research Center, College of Chemistry and Chemical Engineering, Southeast University, Nanjing 210096, People's Republic of China
Correspondence e-mail: fudavid88@yahoo.com.cn

In the crystal structure of the title compound, C6H6N3+·Cl-, cohesion is maintained by cation-anion N-H...Cl and cation-cation N-H...N hydrogen bonds, which link the ions into a three-dimensional network.

Related literature

For the use of tetrazole derivatives in coordination chemisty, see: Manzur et al. (2007[Manzur, J., Vega, A. & Garcia, A. M. (2007). Eur. J. Inorg. Chem. 35, 5500-5510.]); Ismayilov et al. (2007[Ismayilov, R. H., Wang, W. Z. & Lee, G. H. (2007). Dalton Trans. pp. 2898-2907.]); Austria et al. (2007[Austria, C., Zhang, J. & Valle, H. (2007). Inorg. Chem. 46, 6283-6290.]).

[Scheme 1]

Experimental

Crystal data
  • C6H6N3+·Cl-

  • Mr = 155.59

  • Monoclinic, P 21 /c

  • a = 4.0937 (8) Å

  • b = 11.856 (2) Å

  • c = 14.842 (3) Å

  • [beta] = 94.95 (3)°

  • V = 717.7 (2) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 0.45 mm-1

  • T = 298 (2) K

  • 0.18 × 0.15 × 0.15 mm

Data collection
  • Rigaku Mercury2 diffractometer

  • Absorption correction: multi-scan (CrystalClear; Rigaku, 2005[Rigaku (2005). CrystalClear. Rigaku Corporation, Tokyo, Japan.]) Tmin = 0.922, Tmax = 0.935

  • 7307 measured reflections

  • 1652 independent reflections

  • 1252 reflections with I > 2[sigma](I)

  • Rint = 0.044

Refinement
  • R[F2 > 2[sigma](F2)] = 0.045

  • wR(F2) = 0.102

  • S = 1.06

  • 1652 reflections

  • 91 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.21 e Å-3

  • [Delta][rho]min = -0.23 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
N2-H2A...Cl1 0.86 2.29 3.0818 (18) 153
N3-H3A...Cl1 0.86 2.65 3.363 (2) 141
N3-H3A...N1i 0.86 2.53 3.046 (3) 120
N3-H3B...Cl1ii 0.86 2.37 3.216 (2) 167
Symmetry codes: (i) [x+1, -y+{\script{3\over 2}}, z-{\script{1\over 2}}]; (ii) [-x+1, 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/PC (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); software used to prepare material for publication: SHELXTL/PC.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: RZ2232 ).


Acknowledgements

This work was supported by a Start-up Grant from Southeast University to Professor Ren-Gen Xiong.

References

Austria, C., Zhang, J. & Valle, H. (2007). Inorg. Chem. 46, 6283-6290.  [ISI] [CSD] [CrossRef] [PubMed] [ChemPort]
Ismayilov, R. H., Wang, W. Z. & Lee, G. H. (2007). Dalton Trans. pp. 2898-2907.  [CSD] [CrossRef] [PubMed]
Manzur, J., Vega, A. & Garcia, A. M. (2007). Eur. J. Inorg. Chem. 35, 5500-5510.  [ISI] [CSD] [CrossRef]
Rigaku (2005). CrystalClear. Rigaku Corporation, Tokyo, Japan.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]


Acta Cryst (2008). E64, o1461  [ doi:10.1107/S1600536808020783 ]

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