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Volume 69 
Part 4 
Pages m229-m230  
April 2013  

Received 14 March 2013
Accepted 19 March 2013
Online 23 March 2013

Key indicators
Single-crystal X-ray study
T = 120 K
Mean [sigma](C-C) = 0.004 Å
R = 0.045
wR = 0.111
Data-to-parameter ratio = 11.6
Details
Open access

Hexaaquacopper(II) bis(tetrafluoridoborate)-pyrazine 1,4-dioxide (1/3)

aDepartment of Chemistry, University of Canterbury, Private Bag 4800, Christchurch, New Zealand,bDepartment of Physics, Clark University, 950 Main St, Worcester, MA 01610, USA, and cDepartment of Chemistry, Clark University, 950 Main St, Worcester, MA 01610, USA
Correspondence e-mail: mturnbull@clarku.edu

The crystal structure of the title compound, [Cu(H2O)6](BF4)2·3C4H4N2O2, comprises discrete [Cu(H2O)6]2+ cations and BF4- anions along with three equivalents of pyrazine 1,4-dioxide (pzdo). The hexaaquacopper(II) ion and all three pzdo molecules lie about crystallographic inversion centers. The lattice is supported by an extensive hydrogen-bonding network. O-H...O hydrogen bonding between the [Cu(H2O)6]2+ and pzdo units creates a pseudo-hexagonal lattice parallel to the bc plane. The BF4- anions lie in the voids of that lattice, held in place by O-H...F hydrogen bonds, and also generate BF4--pzdo-BF4--pzdo stacks via short F...N contacts [2.866 (3)-3.283 (4) Å].

Related literature

For related structures see: Blake et al. (2000[Blake, A. J., Champness, N. R., Cooke, P. A., Nicolson, J. E. B. & Wilson, C. (2000). J. Chem. Soc. Dalton Trans. pp. 3811-3820.]) [catena-(tris([mu]3-pyrazino(2,3-f)quinoxaline)trisilver(I) tris(tetrafluoridoborate) nitromethane)]; Muesmann et al. (2011[Muesmann, T. W. T., Zitzer, C., Mietrach, A., Kluner, T., Christoffers, J. & Wickleder, M. S. (2011). Dalton Trans. 40, 3128-3141.]) [hexaaquacopper(II) 2,3,5,6-tetrafluoro-1,4-benzenedisulfonate]; Jia et al. (2005[Jia, L.-F., Fu, W.-F., Yu, M.-M., Cao, Q.-Y., Zhang, J.-F. & Yin, Q. (2005). Inorg. Chem. Commun. 8, 647-650.]) [hexakis(tricyclohexylphosphine oxide) hexaaquacopper(II) bis(tetrafluoridoborate) sesquihydrate]; Ma et al. (2001[Ma, B.-Q., Sun, H.-L., Gao, S. & Xu, G.-X. (2001). Inorg. Chem. 40, 6247-6253.]) [hexaaquacopper(II) dichloride (4,4'-bipyridine-N,N'-dioxide) dihydrate]; Lu et al. (2009[Lu, J., Jalilov, A. S. & Kochi, J. K. (2009). Acta Cryst. C65, o226-o228.]) [N,N'-diethylpyrazinediium bis(tetrafluoridoborate)]; Turksoy et al. (2003[Turksoy, F., Hughes, G., Batsanov, A. S. & Bryce, M. R. (2003). J. Mater. Chem. 13, 1554-1557.]) [2,5-bis(2-methoxyphenyl)-3,6-dimethylpyrazinium bis(tetrafluoridoborate)]; Schlueter et al. (2012[Schlueter, J. A., Park, H., Halder, G. J., Armand, W. R., Dunmars, C., Chapman, K. W., Manson, J. L., Singleton, J., McDonald, R., Plonczak, A., Kang, J., Whangbo, M.-H., Lancaster, T., Steele, A. J., Franke, I., Wright, J. M., Blundell, S. J., Pratt, F. L., DeGeorge, J., Turnbull, M. M. & Landee, C. P. (2012). Inorg. Chem. 51, 2121-2129.]) [catena-[([mu]2-pyrazine-N,N'-dioxide)diaquadichlorocopper(II)]; Shatruk et al. (2006[Shatruk, M., Chouai, A. & Dunbar, K. R. (2006). Dalton Trans. pp. 2184-2191.]) [Cu(II)(hat) tetrafluoridoborate; hat = 1,4,5,8,9,12-hexaazatriphenylene]; Verbitsky et al. (2008[Verbitsky, E. V., Rusinov, G. L., Slepukhin, P. A., Grishakov, A. N., Ezhikova, M. A., Kodess, M. I. & Charushin, V. N. (2008). Zh. Org. Khim. 44, 305-312.]) [2,3-dicyano-1-ethyl-5-(4-fluorophenyl)pyrazinium tetrafluoridoborate].

[Scheme 1]

Experimental

Crystal data
  • [Cu(H2O)6](BF4)2·3C4H4N2O2

  • Mr = 681.53

  • Triclinic, [P \overline 1]

  • a = 6.4001 (4) Å

  • b = 10.2719 (7) Å

  • c = 10.9162 (8) Å

  • [alpha] = 110.928 (6)°

  • [beta] = 104.327 (6)°

  • [gamma] = 93.937 (5)°

  • V = 639.59 (7) Å3

  • Z = 1

  • Cu K[alpha] radiation

  • [mu] = 2.40 mm-1

  • T = 120 K

  • 0.50 × 0.4 0× 0.35 mm

Data collection
  • Agilent SuperNova (Dual, Cu at zero, Atlas) diffractometer

  • Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2011[Agilent (2011). CrysAlis PRO. Agilent Technologies, Yarnton, England.]) Tmin = 0.781, Tmax = 1.000

  • 3851 measured reflections

  • 2399 independent reflections

  • 2356 reflections with I > 2[sigma](I)

  • Rint = 0.015

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

  • wR(F2) = 0.111

  • S = 1.06

  • 2399 reflections

  • 206 parameters

  • H atoms treated by a mixture of independent and constrained refinement

  • [Delta][rho]max = 1.47 e Å-3

  • [Delta][rho]min = -0.85 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O1-H1A...O31i 0.80 (4) 1.93 (4) 2.711 (3) 166 (4)
O1-H1B...O21ii 0.76 (4) 1.94 (4) 2.676 (3) 166 (4)
O2-H2A...O31 0.81 (4) 1.93 (4) 2.735 (3) 173 (4)
O2-H2B...O11 0.77 (4) 1.89 (5) 2.669 (3) 179 (4)
O3-H3A...O11i 0.74 (4) 2.07 (4) 2.806 (3) 177 (4)
O3-H3B...F4iii 0.74 (4) 2.28 (4) 2.984 (4) 158 (4)
O3-H3B...F3iii 0.74 (4) 2.41 (4) 3.042 (3) 145 (4)
Symmetry codes: (i) -x, -y+1, -z+1; (ii) x+1, y, z; (iii) -x+1, -y+1, -z+1.

Data collection: CrysAlis PRO (Agilent, 2011[Agilent (2011). CrysAlis PRO. Agilent Technologies, Yarnton, England.]); cell refinement: CrysAlis PRO; data reduction: CrysAlis PRO; 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 and 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: SHELXL97, enCIFer (Allen et al., 2004[Allen, F. H., Johnson, O., Shields, G. P., Smith, B. R. & Towler, M. (2004). J. Appl. Cryst. 37, 335-338.]) and 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: SJ5306 ).


Acknowledgements

MMT is grateful to the faculty and staff of the Chemistry Department at the University of Canterbury, New Zealand, for their hospitality during his recent sabbatical visit.

References

Agilent (2011). CrysAlis PRO. Agilent Technologies, Yarnton, England.
Allen, F. H., Johnson, O., Shields, G. P., Smith, B. R. & Towler, M. (2004). J. Appl. Cryst. 37, 335-338.  [ISI] [CrossRef] [ChemPort] [details]
Blake, A. J., Champness, N. R., Cooke, P. A., Nicolson, J. E. B. & Wilson, C. (2000). J. Chem. Soc. Dalton Trans. pp. 3811-3820.  [CSD] [CrossRef]
Jia, L.-F., Fu, W.-F., Yu, M.-M., Cao, Q.-Y., Zhang, J.-F. & Yin, Q. (2005). Inorg. Chem. Commun. 8, 647-650.  [ISI] [CSD] [CrossRef] [ChemPort]
Lu, J., Jalilov, A. S. & Kochi, J. K. (2009). Acta Cryst. C65, o226-o228.  [CrossRef] [details]
Ma, B.-Q., Sun, H.-L., Gao, S. & Xu, G.-X. (2001). Inorg. Chem. 40, 6247-6253.  [ISI] [CSD] [CrossRef] [PubMed] [ChemPort]
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]
Muesmann, T. W. T., Zitzer, C., Mietrach, A., Kluner, T., Christoffers, J. & Wickleder, M. S. (2011). Dalton Trans. 40, 3128-3141.  [CSD] [CrossRef] [ChemPort] [PubMed]
Schlueter, J. A., Park, H., Halder, G. J., Armand, W. R., Dunmars, C., Chapman, K. W., Manson, J. L., Singleton, J., McDonald, R., Plonczak, A., Kang, J., Whangbo, M.-H., Lancaster, T., Steele, A. J., Franke, I., Wright, J. M., Blundell, S. J., Pratt, F. L., DeGeorge, J., Turnbull, M. M. & Landee, C. P. (2012). Inorg. Chem. 51, 2121-2129.  [ISI] [CSD] [CrossRef] [ChemPort] [PubMed]
Shatruk, M., Chouai, A. & Dunbar, K. R. (2006). Dalton Trans. pp. 2184-2191.  [CSD] [CrossRef]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Turksoy, F., Hughes, G., Batsanov, A. S. & Bryce, M. R. (2003). J. Mater. Chem. 13, 1554-1557.
Verbitsky, E. V., Rusinov, G. L., Slepukhin, P. A., Grishakov, A. N., Ezhikova, M. A., Kodess, M. I. & Charushin, V. N. (2008). Zh. Org. Khim. 44, 305-312.
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.  [ISI] [CrossRef] [ChemPort] [details]


Acta Cryst (2013). E69, m229-m230   [ doi:10.1107/S1600536813007629 ]

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