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Volume 64 
Part 4 
Pages m509-m510  
April 2008  

Received 11 February 2008
Accepted 26 February 2008
Online 5 March 2008


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Key indicators
Single-crystal X-ray study
T = 153 K
Mean [sigma](C-C) = 0.004 Å
R = 0.042
wR = 0.087
Data-to-parameter ratio = 18.7
Details

trans-Diaquabis(ethylenediamine-[kappa]2N,N')copper(II) bis[3-(3-pyridyl)propionate] dihydrate

Jan Moncol,a* Peter Segla,a Dusan Miklos,a Andreas Fischerb and Koman Mariana

aDepartment of Inorganic Chemistry, Slovak Technical University, Radlinského 9, SK-812 37 Bratislava, Slovakia, and bInorganic Chemistry, Royal Institute of Technology, 100 44 Stockholm, Sweden
Correspondence e-mail: jan.moncol@stuba.sk

The asymmetric unit of the title complex, [Cu(C2H8N2)2(H2O)2](C8H8NO2)2·2H2O, contains one anion, one half-cation and one water molecule. The CuII atom in the [Cu(en)2(H2O)2]2+ cation (en is ethylenediamine) lies on an inversion centre. The four N atoms of the en ligands in the equatorial plane around the CuII atom form a slightly distorted square-planar arrangement, while the slightly distorted Jahn-Teller octahedral coordination is completed by two water O atoms in axial positions. In the crystal structure, intra- and intermolecular N-H...O and O-H...O hydrogen bonds form a three-dimensional network.

Related literature

For general background, see: Hathaway & Hodgson (1973[Hathaway, B. J. & Hodgson, P. G. (1973). J. Inorg. Nucl. Chem. 35, 4071-4081.]); Bernstein et al. (1995[Bernstein, J., Davis, R. E., Shimoni, L. & Chang, N.-L. (1995). Angew. Chem. Int. Ed. Engl. 34, 1555-1573.]); Janiak (2000[Janiak, C. (2000). J. Chem. Soc. Dalton Trans. pp. 3885-3896.]); Jeffrey (1997[Jeffrey, G. A. (1997). An Introduction to Hydrogen Bonding. Oxford University Press.]). For similar structures, see: Jasková et al. (2007[Jasková, J., Miklos, D., Korabik, M., Jorík, V., Segla, P., Kalináková, B., Hudecová, D., Svorec, J., Fischer, A., Mrozinski, J., Lis, T. & Melník, M. (2007). Inorg. Chim. Acta, 360, 2711-2720.]); Miminoshvili et al. (2005[Miminoshvili, K. E., Sobolev, A. N., Miminoshvili, E. B., Beridze, L. A. & Kutelia, E. R. (2005). J. Struct. Chem. 46, 560-565.]); Carballo et al. (2005[Carballo, R., Covelo, B., Garcia-Matinez, E. & Vazquez-Lopez, E. M. (2005). Appl. Organomet. Chem. 19, 394-395.]); Segla et al. (2000[Segla, P., Palicová, M., Koman, M., Miklos, D. & Melník, M. (2000). Inorg. Chem. Commun. 3, 120-125.]); Liu et al. (2004[Liu, Z.-D., Tan, M.-Y. & Zhu, H.-L. (2004). Acta Cryst. E60, m1081-m1083.]); Sharma et al. (2005[Sharma, R. P., Sharma, R., Bala, R., Rychlewska, U. & Warzajtis, B. (2005). J. Mol. Struct. 738, 291-298.]); Anacona et al. (2002[Anacona, J. R., Ramos, N. & de Delgado, G. D. (2002). J. Coord. Chem. 55, 901-908.]); Emsley et al. (1988[Emsley, J., Arif, M., Bates, P. A. & Hursthouse, M. B. (1988). Chem. Commun. pp. 1387-1388.], 1990[Emsley, J., Arif, M., Bates, P. A. & Hursthouse, M. B. (1990). J. Mol. Struct. 220, 1-12.]); Li et al. (2005[Li, M.-T., Wang, C.-G., Wu, Y. & Fu, X.-C. (2005). Acta Cryst. E61, m1660-m1661.]); Gonzalez-Alvarez et al. (2003[Gonzalez-Alvarez, M., Alzuet, G., Borras, J., Macias, B., Montejo-Bernardo, J. M. & Garcia-Granda, S. (2003). Z. Anorg. Allg. Chem. 629, 239-243.]); Lee et al. (2005[Lee, J.-C., Takahashi, H. & Matsui, Y. (2005). Z. Kristallogr. New Cryst. Struct. 220, 491-492.]); Mahadevan et al. (1986[Mahadevan, C., Rout, G. C., Seshasayee, M. & Sastry, S. (1986). J. Crystallogr. Spectrosc. Res. 16, 799-805.]); Kovbasyuk et al. (1997[Kovbasyuk, L. A., Fritsky, I. O., Kokozay, V. N. & Iskenderov, T. S. (1997). Polyhedron, 16, 1723-1729.]); Harrison et al. (2007[Harrison, W. T. A., Slawin, A. M. Z., Sharma, R. P., Sharma, B. & Bhama, S. (2007). Acta Cryst. E63, m178-m180.]).

[Scheme 1]

Experimental

Crystal data

  • [Cu(C2H8N2)2(H2O)2](C8H8NO2)2·2H2O

  • Mr = 556.13

  • Triclinic, [P \overline 1]

  • a = 6.2620 (1) Å

  • b = 8.5660 (2) Å

  • c = 13.3550 (4) Å

  • [alpha] = 75.271 (1)°

  • [beta] = 83.809 (1)°

  • [gamma] = 70.863 (1)°

  • V = 654.30 (3) Å3

  • Z = 1

  • Ag K[alpha] radiation

  • [mu] = 0.47 mm-1

  • T = 153 (2) K

  • 0.45 × 0.25 × 0.20 mm
Data collection

  • Bruker-Nonius KappaCCD diffractometer

  • Absorption correction: numerical (HABITUS; Herrendorf & Bärnighausen, 1997[Herrendorf, W. & Bärnighausen, H. (1997). HABITUS. Universities of Giessen and Karlsruhe, Germany.]) Tmin = 0.808, Tmax = 0.915

  • 15039 measured reflections

  • 2989 independent reflections

  • 2644 reflections with I > 2[sigma](I)

  • Rint = 0.079
Refinement

  • R[F2 > 2[sigma](F2)] = 0.041

  • wR(F2) = 0.086

  • S = 1.07

  • 2989 reflections

  • 160 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.38 e Å-3

  • [Delta][rho]min = -0.31 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
N1-H1A...O2i 0.92 2.32 3.130 (3) 147
N1-H1A...O1i 0.92 2.41 3.247 (2) 152
N1-H1B...O2W 0.92 2.11 2.944 (3) 151
N2-H2A...O1ii 0.92 2.29 3.150 (3) 155
N2-H2B...O1 0.92 2.12 3.019 (2) 164
O1W-H1W...O2i 0.84 2.06 2.873 (3) 164
O1W-H2W...O1 0.84 2.00 2.814 (2) 164
O2W-H3W...N3iii 0.84 2.08 2.899 (3) 163
O2W-H4W...O2iv 0.84 2.03 2.859 (3) 169
Symmetry codes: (i) x+1, y, z; (ii) -x, -y+1, -z+1; (iii) x+1, y, z-1; (iv) -x, -y+2, -z+1.

Data collection: KappaCCD Software (Nonius, 1997[Nonius (1997). Kappa-CCD Server Software. Nonius BV, Delft, The Netherlands.]); cell refinement: SCALEPACK (Otwinowski & Minor, 1997[Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular Crystallography, Part A, edited by C. W. Carter Jr & R. M. Sweet, pp. 307-326. New York: Academic Press.]); data reduction: SCALEPACK and DENZO (Otwinowski & Minor, 1997[Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular Crystallography, Part A, edited by C. W. Carter Jr & R. M. Sweet, pp. 307-326. New York: Academic Press.]); program(s) used to solve structure: SIR97 (Altomare et al., 1999[Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G. & Spagna, R. (1999). J. Appl. Cryst. 32, 115-119.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: ORTEP-3 (Farrugia, 1997[Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.]); software used to prepare material for publication: 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.]).

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: HK2427 ).

Acknowledgements

We thank the Scientific Grant Agency of the Ministry of Education of the Slovak Republic and the Slovak Academy of Sciences (grant Nos. 1/4454/07 and 1/0353/08).

References

Allen, F. H., Johnson, O., Shields, G. P., Smith, B. R. & Towler, M. (2004). J. Appl. Cryst. 37, 335-338.  [CrossRef] [ChemPort] [details]
Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G. & Spagna, R. (1999). J. Appl. Cryst. 32, 115-119.  [CrossRef] [ChemPort] [details]
Anacona, J. R., Ramos, N. & de Delgado, G. D. (2002). J. Coord. Chem. 55, 901-908.  [CrossRef] [ChemPort]
Bernstein, J., Davis, R. E., Shimoni, L. & Chang, N.-L. (1995). Angew. Chem. Int. Ed. Engl. 34, 1555-1573.  [CrossRef] [ChemPort]
Carballo, R., Covelo, B., Garcia-Matinez, E. & Vazquez-Lopez, E. M. (2005). Appl. Organomet. Chem. 19, 394-395.  [CrossRef] [ChemPort]
Emsley, J., Arif, M., Bates, P. A. & Hursthouse, M. B. (1988). Chem. Commun. pp. 1387-1388.
Emsley, J., Arif, M., Bates, P. A. & Hursthouse, M. B. (1990). J. Mol. Struct. 220, 1-12.  [CrossRef] [ChemPort]
Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.  [CrossRef] [details]
Gonzalez-Alvarez, M., Alzuet, G., Borras, J., Macias, B., Montejo-Bernardo, J. M. & Garcia-Granda, S. (2003). Z. Anorg. Allg. Chem. 629, 239-243.  [CrossRef] [ChemPort]
Harrison, W. T. A., Slawin, A. M. Z., Sharma, R. P., Sharma, B. & Bhama, S. (2007). Acta Cryst. E63, m178-m180.  [CrossRef] [details]
Hathaway, B. J. & Hodgson, P. G. (1973). J. Inorg. Nucl. Chem. 35, 4071-4081.  [CrossRef]
Herrendorf, W. & Bärnighausen, H. (1997). HABITUS. Universities of Giessen and Karlsruhe, Germany.
Janiak, C. (2000). J. Chem. Soc. Dalton Trans. pp. 3885-3896.  [CrossRef]
Jasková, J., Miklos, D., Korabik, M., Jorík, V., Segla, P., Kalináková, B., Hudecová, D., Svorec, J., Fischer, A., Mrozinski, J., Lis, T. & Melník, M. (2007). Inorg. Chim. Acta, 360, 2711-2720.
Jeffrey, G. A. (1997). An Introduction to Hydrogen Bonding. Oxford University Press.
Kovbasyuk, L. A., Fritsky, I. O., Kokozay, V. N. & Iskenderov, T. S. (1997). Polyhedron, 16, 1723-1729.  [CrossRef] [ChemPort]
Lee, J.-C., Takahashi, H. & Matsui, Y. (2005). Z. Kristallogr. New Cryst. Struct. 220, 491-492.  [ChemPort]
Li, M.-T., Wang, C.-G., Wu, Y. & Fu, X.-C. (2005). Acta Cryst. E61, m1660-m1661.  [CrossRef] [details]
Liu, Z.-D., Tan, M.-Y. & Zhu, H.-L. (2004). Acta Cryst. E60, m1081-m1083.  [CrossRef] [details]
Mahadevan, C., Rout, G. C., Seshasayee, M. & Sastry, S. (1986). J. Crystallogr. Spectrosc. Res. 16, 799-805.  [CrossRef] [ChemPort]
Miminoshvili, K. E., Sobolev, A. N., Miminoshvili, E. B., Beridze, L. A. & Kutelia, E. R. (2005). J. Struct. Chem. 46, 560-565.  [CrossRef] [ChemPort]
Nonius (1997). Kappa-CCD Server Software. Nonius BV, Delft, The Netherlands.
Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular Crystallography, Part A, edited by C. W. Carter Jr & R. M. Sweet, pp. 307-326. New York: Academic Press.
Segla, P., Palicová, M., Koman, M., Miklos, D. & Melník, M. (2000). Inorg. Chem. Commun. 3, 120-125.  [ChemPort]
Sharma, R. P., Sharma, R., Bala, R., Rychlewska, U. & Warzajtis, B. (2005). J. Mol. Struct. 738, 291-298.  [CrossRef] [ChemPort]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]

Acta Cryst (2008). E64, m509-m510   [ doi:10.1107/S1600536808005400 ]

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