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Volume 68 
Part 12 
Pages m1472-m1473  
December 2012  

Received 5 October 2012
Accepted 1 November 2012
Online 14 November 2012

Key indicators
Single-crystal X-ray study
T = 100 K
Mean [sigma](C-C) = 0.013 Å
Disorder in solvent or counterion
R = 0.080
wR = 0.223
Data-to-parameter ratio = 15.6
Details
Open access

[Aquabis(nitrato-[kappa]O)copper(II)]-[mu]-{bis[5-methyl-3-(pyridin-2-yl)-1H-pyrazol-4-yl]selenide}-[diaqua(nitrato-[kappa]O)copper(II)] nitrate monohydrate

aDepartment of Chemistry, National Taras Shevchenko University, Volodymyrska Street 64, 01601 Kyiv, Ukraine,bInstitut de Ciencia Molecular (ICMol), Departament de Quimica Inorganica, Universitat de Valencia, C/ Catedratico Jose Beltran Martinez, 2, 46980 Paterna (Valencia), Spain, and cFaculty of Chemistry, University of Wroclaw, 14, F. Joliot-Curie Street, 50383 Wroclaw, Poland
Correspondence e-mail: pavlenko_vadim@univ.kiev.ua

In the title binuclear complex, [Cu2(NO3)3(C18H16N6Se)(H2O)3]NO3·H2O, the CuII ions are pentacoordinated in a tetragonal-pyramidal geometry. In both cases, the equatorial planes are formed by a chelating pyrazole-pyridine group, a water molecule and a nitrate O atom, whereas the apical positions are occupied by a water molecule for one CuII ion and a nitrate O atom for the other. The organic selenide ligand adopts a trans configuration with respect to the C-Se-C plane. Numerous intermolecular O-H...O and N-H...O hydrogen bonds between the coordinating and lattice water molecules, nitrate anions and pyrazole groups are observed. [pi]-[pi] stacking interactions between the pyridine rings [averaged centroid-centroid distance = 3.652 (5) Å] are also present. The lattice water molecule is equally disordered over two sets of sites.

Related literature

For details and applications of related pyrazole compounds, see: Fritsky et al. (2003[Fritsky, I. O., Ott, R., Pritzkow, H. & Krämer, R. (2003). Inorg. Chim. Acta, 346, 111-118.]); Kovbasyuk et al. (2004[Kovbasyuk, L., Pritzkow, H., Krämer, R. & Fritsky, I. O. (2004). Chem. Commun. pp. 880-881.]); Krämer et al. (2002[Krämer, R., Fritsky, I. O., Pritzkow, H. & Kovbasyuk, L. A. (2002). J. Chem. Soc. Dalton Trans. pp. 1307-1314.]); Krämer & Fritsky (2000[Krämer, R. & Fritsky, I. O. (2000). Eur. J. Org. Chem. pp. 3505-3510.]); Penkova et al. (2009[Penkova, L. V., Maciag, A., Rybak-Akimova, E. V., Haukka, M., Pavlenko, V. A., Iskenderov, T. S., Kozlowski, H., Meyer, F. & Fritsky, I. O. (2009). Inorg. Chem. 48, 6960-6971.]); Sachse et al. (2008[Sachse, A., Penkova, L., Noel, G., Dechert, S., Varzatskii, O. A., Fritsky, I. O. & Meyer, F. (2008). Synthesis, 5, 800-806.]). For structural studies of related pyrazolylselenides, see: Seredyuk et al. (2010a[Seredyuk, M., Fritsky, I. O., Krämer, R., Kozlowski, H., Haukka, M. & Gütlich, P. (2010a). Tetrahedron, 66, 8772-8777.], 2011[Seredyuk, M., Znovjyak, K. O., Sliva, T. Y., Haukka, M. & Fritsky, I. O. (2011). Acta Cryst. E67, o3083.], 2012[Seredyuk, M., Pavlenko, V. A., Znovjyak, K. O., Gumienna-Kontecka, E. & Penkova, L. (2012). Acta Cryst. E68, o2068.]). For structural studies of d-metal complexes with bis(3,5-dimethyl-1H-pyrazol-4-yl)selenide, see: Seredyuk et al. (2007[Seredyuk, M., Haukka, M., Fritsky, I. O., Kozlowski, H., Krämer, R., Pavlenko, V. A. & Gütlich, P. (2007). Dalton Trans. pp. 3183-3194.], 2009[Seredyuk, M., Haukka, M., Pavlenko, V. A. & Fritsky, I. O. (2009). Acta Cryst. E65, m1396.], 2010b[Seredyuk, M., Moroz, Y. S., Znovjyak, K. O., Pavlenko, V. A. & Fritsky, I. O. (2010b). Acta Cryst. E66, m363.],c[Seredyuk, M., Znovjyak, K. O., Moroz, Y. S., Pavlenko, V. A. & Fritsky, I. O. (2010c). Acta Cryst. E66, m527.]). For related structures, see: Fritsky et al. (2004[Fritsky, I. O., Swiatek-Kozlowska, J., Dobosz, A., Sliva, T. Yu. & Dudarenko, N. M. (2004). Inorg. Chim. Acta, 357, 3746-3752.]); Kanderal et al. (2005[Kanderal, O. M., Kozlowski, H., Dobosz, A., Swiatek-Kozlowska, J., Meyer, F. & Fritsky, I. O. (2005). Dalton Trans. pp. 1428-1437.]); Moroz et al. (2010[Moroz, Y. S., Szyrweil, L., Demeshko, S., Kozlowski, H., Meyer, F. & Fritsky, I. O. (2010). Inorg. Chem. 49, 4750-4752.], 2012[Moroz, Y. S., Demeshko, S., Haukka, M., Mokhir, A., Mitra, U., Stocker, M., Müller, P., Meyer, F. & Fritsky, I. O. (2012). Inorg. Chem. 51, 7445-7447.]). For the treatment of disordered water molecules, see: Nardelli (1999[Nardelli, M. (1999). J. Appl. Cryst. 32, 563-571.]).

[Scheme 1]

Experimental

Crystal data
  • [Cu2(NO3)3(C18H16N6Se)(H2O)3]NO3·H2O

  • Mr = 842.51

  • Triclinic, [P \overline 1]

  • a = 10.102 (2) Å

  • b = 11.629 (2) Å

  • c = 12.796 (3) Å

  • [alpha] = 98.56 (3)°

  • [beta] = 93.07 (3)°

  • [gamma] = 93.04 (3)°

  • V = 1481.5 (5) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 2.76 mm-1

  • T = 100 K

  • 0.27 × 0.23 × 0.13 mm

Data collection
  • Bruker APEXII CCD diffractometer

  • Absorption correction: multi-scan (SADABS; Sheldrick, 1996[Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.]) Tmin = 0.476, Tmax = 0.716

  • 11167 measured reflections

  • 6511 independent reflections

  • 5817 reflections with I > 2[sigma](I)

  • Rint = 0.073

Refinement
  • R[F2 > 2[sigma](F2)] = 0.080

  • wR(F2) = 0.223

  • S = 1.02

  • 6511 reflections

  • 418 parameters

  • 39 restraints

  • H-atom parameters constrained

  • [Delta][rho]max = 2.05 e Å-3

  • [Delta][rho]min = -1.35 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O1-H1O1...O4 0.85 1.86 2.710 (12) 176
O1-H2O1...O15i 1.00 1.77 2.763 (9) 174
O8-H1O8...O14 0.85 2.02 2.744 (9) 142
O8-H2O8...O2ii 0.94 1.88 2.772 (9) 156
O9-H1O9...O13 0.85 1.88 2.732 (9) 173
O9-H2O9...O9iii 0.85 1.94 2.794 (9) 175
O9-H3O9...O1WAiii 0.85 2.40 3.024 (18) 131
O9-H3O9...O1WBiii 0.85 1.91 2.723 (16) 159
N2-H1N2...O14iv 0.80 2.08 2.822 (10) 155
N5-H1N...O1WA 0.86 2.04 2.878 (18) 166
O1WA-H1WA...O5ii 0.89 2.44 3.320 (17) 169
O1WA-H2WA...O1WAv 0.91 2.02 2.92 (3) 169
O1WB-H2WB...O7ii 0.88 1.56 2.441 (19) 175
Symmetry codes: (i) x+1, y, z-1; (ii) x, y, z+1; (iii) -x, -y, -z+1; (iv) x, y, z-1; (v) -x+1, -y, -z+1.

Data collection: APEX2 (Bruker, 2007[Bruker (2007). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2007[Bruker (2007). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; program(s) used to solve structure: SIR2004 (Burla et al., 2005[Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G. L., De Caro, L., Giacovazzo, C., Polidori, G. & Spagna, R. (2005). J. Appl. Cryst. 38, 381-388.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: DIAMOND (Brandenburg, 1999[Brandenburg, K. (1999). DIAMOND. Crystal Impact GbR, Bonn, Germany.]); software used to prepare material for publication: SHELXL97.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: HY2595 ).


Acknowledgements

Financial support from the State Fund for Fundamental Researches of Ukraine (grant No. F40.3/041) and the Swedish Institute (Visby Program) is gratefully acknowledged. MS thanks the EU for a Marie Curie fellowship (IIF-253254). We also thank Professor Igor O. Fritsky for helpful discussions.

References

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Kanderal, O. M., Kozlowski, H., Dobosz, A., Swiatek-Kozlowska, J., Meyer, F. & Fritsky, I. O. (2005). Dalton Trans. pp. 1428-1437.  [CrossRef]
Kovbasyuk, L., Pritzkow, H., Krämer, R. & Fritsky, I. O. (2004). Chem. Commun. pp. 880-881.  [CrossRef]
Krämer, R. & Fritsky, I. O. (2000). Eur. J. Org. Chem. pp. 3505-3510.
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Moroz, Y. S., Demeshko, S., Haukka, M., Mokhir, A., Mitra, U., Stocker, M., Müller, P., Meyer, F. & Fritsky, I. O. (2012). Inorg. Chem. 51, 7445-7447.  [ISI] [CSD] [CrossRef] [ChemPort] [PubMed]
Moroz, Y. S., Szyrweil, L., Demeshko, S., Kozlowski, H., Meyer, F. & Fritsky, I. O. (2010). Inorg. Chem. 49, 4750-4752.  [ISI] [CSD] [CrossRef] [ChemPort] [PubMed]
Nardelli, M. (1999). J. Appl. Cryst. 32, 563-571.  [ISI] [CrossRef] [ChemPort] [details]
Penkova, L. V., Maciag, A., Rybak-Akimova, E. V., Haukka, M., Pavlenko, V. A., Iskenderov, T. S., Kozlowski, H., Meyer, F. & Fritsky, I. O. (2009). Inorg. Chem. 48, 6960-6971.  [ISI] [CSD] [CrossRef] [PubMed] [ChemPort]
Sachse, A., Penkova, L., Noel, G., Dechert, S., Varzatskii, O. A., Fritsky, I. O. & Meyer, F. (2008). Synthesis, 5, 800-806.
Seredyuk, M., Fritsky, I. O., Krämer, R., Kozlowski, H., Haukka, M. & Gütlich, P. (2010a). Tetrahedron, 66, 8772-8777.  [ISI] [CSD] [CrossRef] [ChemPort]
Seredyuk, M., Haukka, M., Fritsky, I. O., Kozlowski, H., Krämer, R., Pavlenko, V. A. & Gütlich, P. (2007). Dalton Trans. pp. 3183-3194.  [CSD] [CrossRef] [PubMed]
Seredyuk, M., Haukka, M., Pavlenko, V. A. & Fritsky, I. O. (2009). Acta Cryst. E65, m1396.  [CrossRef] [details]
Seredyuk, M., Moroz, Y. S., Znovjyak, K. O., Pavlenko, V. A. & Fritsky, I. O. (2010b). Acta Cryst. E66, m363.  [CrossRef] [details]
Seredyuk, M., Pavlenko, V. A., Znovjyak, K. O., Gumienna-Kontecka, E. & Penkova, L. (2012). Acta Cryst. E68, o2068.  [CSD] [CrossRef] [details]
Seredyuk, M., Znovjyak, K. O., Moroz, Y. S., Pavlenko, V. A. & Fritsky, I. O. (2010c). Acta Cryst. E66, m527.  [CSD] [CrossRef] [details]
Seredyuk, M., Znovjyak, K. O., Sliva, T. Y., Haukka, M. & Fritsky, I. O. (2011). Acta Cryst. E67, o3083.  [CSD] [CrossRef] [details]
Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]


Acta Cryst (2012). E68, m1472-m1473   [ doi:10.1107/S1600536812045217 ]

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