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Volume 68 
Part 12 
Page m1527  
December 2012  

Received 8 October 2012
Accepted 20 November 2012
Online 28 November 2012

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.008 Å
R = 0.050
wR = 0.166
Data-to-parameter ratio = 17.8
Details
Open access

[5-(Pyridin-2-yl)-1H-tetrazole-[kappa]2N4,N5]bis(triphenylphosphane-[kappa]P)copper(I) tetrafluoridoborate

aCollege of Sciences, Zhejiang A & F University, Hangzhou 311300, People's Republic of China
Correspondence e-mail: lfshi2003@163.com

In the title CuI compound, [Cu(C6H5N5)(C18H15P)2]BF4, the CuI cation is N,N'-chelated by a 5-(pyridin-2-yl)-1H-tetrazole ligand and coordinated by two triphenylphosphane ligands in a distorted tetrahedral geometry. The tetrazole and pyridine rings are essentially coplanar [dihedral angle = 4.1 (3)°]. The tetrafluoridoborate anion links to the complex cation via an N-H...F hydrogen bond.

Related literature

For applications of CuI complexes, see: Jia et al. (2005[Jia, W., McCormick, T., Tao, Y., Liu, J. & Wang, S. (2005). Inorg. Chem. 44, 5706-5712.]); Tsuboyama et al. (2007[Tsuboyama, A., Kuge, K., Furugori, M., Okada, S., Hoshino, M. & Ueno, K. (2007). Inorg. Chem. 46, 1992-2001.]); Zhang et al. (2004[Zhang, Q.-S., Zhou, Q.-G., Cheng, Y., Wang, L.-X., Ma, D.-G., Jing, X.-B. & Wang, F.-S. (2004). Adv. Mater. 16, 432-436.]). For the synthesis, see: Kuang et al. (2002[Kuang, S., Cuttell, D. G., McMillin, D. R., Fanwick, P. E. & Walton, R. A. (2002). Inorg. Chem. 41, 3313-3322.]); Demko & Sharpless (2001[Demko, Z. P. & Sharpless, K. B. (2001). J. Org. Chem. 66, 7945-7950.]).

[Scheme 1]

Experimental

Crystal data
  • [Cu(C6H5N5)(C18H15P)2]BF4

  • Mr = 822.05

  • Triclinic, [P \overline 1]

  • a = 9.6640 (19) Å

  • b = 13.052 (3) Å

  • c = 15.947 (3) Å

  • [alpha] = 88.66 (3)°

  • [beta] = 84.80 (3)°

  • [gamma] = 85.72 (3)°

  • V = 1997.3 (7) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 0.68 mm-1

  • T = 293 K

  • 0.29 × 0.17 × 0.16 mm

Data collection
  • Bruker SMART 1000 CCD area-detector diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2001[Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.908, Tmax = 0.947

  • 19069 measured reflections

  • 8838 independent reflections

  • 4984 reflections with I > 2[sigma](I)

  • Rint = 0.036

Refinement
  • R[F2 > 2[sigma](F2)] = 0.050

  • wR(F2) = 0.166

  • S = 1.14

  • 8838 reflections

  • 496 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.70 e Å-3

  • [Delta][rho]min = -1.12 e Å-3

Table 1
Selected bond lengths (Å)

Cu-P1 2.2575 (13)
Cu-P2 2.2538 (14)
Cu-N1 2.185 (4)
Cu-N2 2.103 (4)

Table 2
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
N5-H55...F4i 0.86 1.80 2.650 (7) 168
Symmetry code: (i) -x+2, -y+1, -z+2.

Data collection: SMART (Bruker, 2007[Bruker (2007). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2007[Bruker (2007). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: XU5633 ).


Acknowledgements

This work was supported by the Natural Science Foundation of Zhejiang Province (grant No. LY12B02013), the Foundation of Zhejiang Education Committee (Y201119787), the National Natural Science Foundation of China (No. 51103136) and the National Natural Science Foundation of China (No. 21207117).

References

Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
Bruker (2007). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
Demko, Z. P. & Sharpless, K. B. (2001). J. Org. Chem. 66, 7945-7950.  [CrossRef] [PubMed] [ChemPort]
Jia, W., McCormick, T., Tao, Y., Liu, J. & Wang, S. (2005). Inorg. Chem. 44, 5706-5712.  [ISI] [CSD] [CrossRef] [PubMed] [ChemPort]
Kuang, S., Cuttell, D. G., McMillin, D. R., Fanwick, P. E. & Walton, R. A. (2002). Inorg. Chem. 41, 3313-3322.  [ISI] [CSD] [CrossRef] [PubMed] [ChemPort]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Tsuboyama, A., Kuge, K., Furugori, M., Okada, S., Hoshino, M. & Ueno, K. (2007). Inorg. Chem. 46, 1992-2001.  [ISI] [CSD] [CrossRef] [PubMed] [ChemPort]
Zhang, Q.-S., Zhou, Q.-G., Cheng, Y., Wang, L.-X., Ma, D.-G., Jing, X.-B. & Wang, F.-S. (2004). Adv. Mater. 16, 432-436.  [ISI] [CrossRef] [ChemPort]


Acta Cryst (2012). E68, m1527  [ doi:10.1107/S1600536812047605 ]

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