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Volume 69 
Part 4 
Page m231  
April 2013  

Received 5 March 2013
Accepted 12 March 2013
Online 28 March 2013

Key indicators
Single-crystal Synchrotron study
T = 100 K
Mean [sigma](C-C) = 0.004 Å
Disorder in solvent or counterion
R = 0.031
wR = 0.078
Data-to-parameter ratio = 10.0
Details
Open access

catena-Poly[[copper(I)-[mu]-2,6-bis[4-(pyridin-2-yl)thiazol-2-yl]pyridine] hexafluoridophosphate acetonitrile monosolvate] from single-crystal synchrotron data

aSchool of Chemistry and Forensic Science, University of Technology, Sydney, PO Box 123, Broadway NSW 2007, Australia, and bMark Wainwright Analytical Centre, University of New South Wales, Anzac Parade, Sydney, New South Wales, 2052, Australia
Correspondence e-mail: anthony.baker@uts.edu.au

The title complex, {[Cu(C21H13N5S2)]PF6·CH3CN}n, was formed immediately on adding together a methanol solution containing copper(I) ions and a methanol solution of 2,6-bis[4-(pyridin-2-yl)thiazol-2-yl]pyridine. Crystallographic studies of the complex reveal a coordination polymer with the ligand acting as a bis(bidentate) ligand with the pyridine N atom not coordinating a metal centre. The CuI atom is four-coordinate with approximately tetrahedral stereochemistry: the N4 donor set is provided by bipyridine-like moieties of the two heterocyclic ligands. Parallel chains of the coordination polymer run along the b-axis direction with the disordered (0.50:0.50 occupancy ratio) PF6- anions and acetonitrile solvent molecules located between the chains.

Related literature

For a related complex, see: Baker & Matthews (1999[Baker, A. T. & Matthews, J. P. (1999). Aust. J. Chem. 52, 339-342.]).

[Scheme 1]

Experimental

Crystal data
  • [Cu(C21H13N5S2)]PF6·C2H3N

  • Mr = 649.05

  • Monoclinic, P 21 /c

  • a = 12.525 (3) Å

  • b = 13.950 (3) Å

  • c = 14.626 (3) Å

  • [beta] = 97.72 (3)°

  • V = 2532.4 (9) Å3

  • Z = 4

  • Synchrotron radiation

  • [lambda] = 0.71073 Å

  • [mu] = 1.16 mm-1

  • T = 100 K

  • 0.03 × 0.02 × 0.01 mm

Data collection
  • 3-BM1 Australian Synchrotron diffractometer

  • 28022 measured reflections

  • 3890 independent reflections

  • 3641 reflections with I > 2[sigma](I)

  • Rint = 0.024

  • [theta]max = 23.8°

Refinement
  • R[F2 > 2[sigma](F2)] = 0.031

  • wR(F2) = 0.078

  • S = 1.08

  • 3890 reflections

  • 389 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.30 e Å-3

  • [Delta][rho]min = -0.57 e Å-3

Data collection: BLU-ICE (McPhillips et al., 2002[McPhillips, T. M., McPhillips, S. E., Chiu, H.-J., Cohen, A. E., Deacon, A. M., Ellis, P. J., Garman, E., Gonzalez, A., Sauter, N. K., Phizackerley, R. P., Soltis, S. M. & Kuhn, P. (2002). J. Synchrotron Rad. 9, 401-406.]); cell refinement: XDS (Kabsch, 1993[Kabsch, W. (1993). J. Appl. Cryst. 26, 795-800.]); data reduction: XDS; 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: Mercury (Macrae et al., 2008[Macrae, C. F., Bruno, I. J., Chisholm, J. A., Edgington, P. R., McCabe, P., Pidcock, E., Rodriguez-Monge, L., Taylor, R., van de Streek, J. & Wood, P. A. (2008). J. Appl. Cryst. 41, 466-470.]); software used to prepare material for publication: publCIF (Westrip, 2010[Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.]).


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: VM2190 ).


Acknowledgements

The authors thank the Australian Synchrotron Facility, Melbourne, for the X-ray data.

References

Baker, A. T. & Matthews, J. P. (1999). Aust. J. Chem. 52, 339-342.  [CrossRef] [ChemPort]
Kabsch, W. (1993). J. Appl. Cryst. 26, 795-800.  [CrossRef] [ChemPort] [ISI] [details]
Macrae, C. F., Bruno, I. J., Chisholm, J. A., Edgington, P. R., McCabe, P., Pidcock, E., Rodriguez-Monge, L., Taylor, R., van de Streek, J. & Wood, P. A. (2008). J. Appl. Cryst. 41, 466-470.  [ISI] [CrossRef] [ChemPort] [details]
McPhillips, T. M., McPhillips, S. E., Chiu, H.-J., Cohen, A. E., Deacon, A. M., Ellis, P. J., Garman, E., Gonzalez, A., Sauter, N. K., Phizackerley, R. P., Soltis, S. M. & Kuhn, P. (2002). J. Synchrotron Rad. 9, 401-406.  [ISI] [CrossRef] [ChemPort] [details]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.  [ISI] [CrossRef] [ChemPort] [details]


Acta Cryst (2013). E69, m231  [ doi:10.1107/S1600536813006831 ]

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