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Volume 68 
Part 1 
Page m75  
January 2012  

Received 7 December 2011
Accepted 15 December 2011
Online 21 December 2011

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.003 Å
R = 0.032
wR = 0.097
Data-to-parameter ratio = 16.2
Details
Open access

catena-Poly[[(diaquazinc)-[mu]-3-carboxypyrazine-2-carboxylato-[kappa]4N1,O2;N4,O3] nitrate]

aInstitute of Nuclear Chemistry and Technology, ul. Dorodna 16, 03-195 Warszawa, Poland
Correspondence e-mail: j.leciejewicz@ichtj.waw.pl

The crystal structure of the title compound, {[Zn(C6H3N2O4)(H2O)2]NO3}n, is built of zigzag cationic chains propagating in [010] with nitrate anions located in the space between the chains. The ZnII ion is coordinated by N and O atoms of two symmetry-related ligands in equatorial sites, and by two water O atoms at the axial sites of a distorted octahedron. One carboxylate group of the ligand remains protonated, serving as a donor in a short intramolecular O-H...O hydrogen bond. The coordinated water molecules are donors and the nitrate O atoms act as acceptors in a network of O-H...O hydrogen bonds.

Related literature

For the crystal structures of ZnII complexes with pyrazine-2,3-dicarboxylato and aqua ligands, see: Richard et al. (1974[Richard, P., Tranqui, D. & Bertaut, E. F. (1974). Acta Cryst. B30, 628-633.]); Ptasiewicz-Bak & Leciejewicz (1999[Ptasiewicz-Bak, H. & Leciejewicz, J. (1999). Pol. J. Chem. 73, 1887-1893.]); Gryz et al. (2005[Gryz, M., Starosta, W. & Leciejewicz, J. (2005). J. Coord. Chem. 58, 931-935.]).

[Scheme 1]

Experimental

Crystal data
  • [Zn(C6H3N2O4)(H2O)2]NO3

  • Mr = 330.52

  • Monoclinic, P 21 /n

  • a = 8.7431 (17) Å

  • b = 10.867 (2) Å

  • c = 11.412 (2) Å

  • [beta] = 100.48 (3)°

  • V = 1066.2 (4) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 2.36 mm-1

  • T = 293 K

  • 0.20 × 0.19 × 0.15 mm

Data collection
  • Kuma KM-4 four-circle diffractometer

  • Absorption correction: analytical (CrysAlis RED; Oxford Diffraction, 2008[Oxford Diffraction (2008). CrysAlis RED. Oxford Diffraction Ltd, Yarnton, England.]) Tmin = 0.636, Tmax = 0.747

  • 3232 measured reflections

  • 3101 independent reflections

  • 2397 reflections with I > 2[sigma](I)

  • Rint = 0.012

  • 3 standard reflections every 200 reflections intensity decay: 1.6%

Refinement
  • R[F2 > 2[sigma](F2)] = 0.032

  • wR(F2) = 0.097

  • S = 1.03

  • 3101 reflections

  • 192 parameters

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

  • [Delta][rho]max = 0.81 e Å-3

  • [Delta][rho]min = -0.48 e Å-3

Table 1
Selected bond lengths (Å)

Zn1-O6 2.052 (2)
Zn1-O5 2.069 (2)
Zn1-O4i 2.0769 (18)
Zn1-O1 2.0816 (17)
Zn1-N1 2.1663 (18)
Zn1-N2i 2.1946 (19)
Symmetry code: (i) [-x+{\script{1\over 2}}, y+{\script{1\over 2}}, -z+{\script{1\over 2}}].

Table 2
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O6-H61...O13ii 0.84 (4) 1.90 (4) 2.732 (3) 176 (3)
O5-H52...O12iii 0.83 (4) 1.88 (4) 2.696 (3) 169 (4)
O6-H62...O11iii 0.72 (5) 2.04 (5) 2.758 (3) 175 (5)
O5-H51...O3ii 0.73 (6) 2.37 (5) 2.983 (3) 142 (5)
O5-H51...O11i 0.73 (6) 2.63 (6) 3.094 (4) 123 (5)
O2-H3...O3 1.20 (5) 1.22 (5) 2.404 (2) 170 (4)
Symmetry codes: (i) [-x+{\script{1\over 2}}, y+{\script{1\over 2}}, -z+{\script{1\over 2}}]; (ii) [x-{\script{1\over 2}}, -y+{\script{3\over 2}}, z+{\script{1\over 2}}]; (iii) x-1, y, z.

Data collection: KM-4 Software (Kuma, 1996[Kuma (1996). KM-4 Software. Kuma Diffraction Ltd, Wroclaw, Poland.]); cell refinement: KM-4 Software; data reduction: DATAPROC (Kuma, 2001[Kuma (2001). DATAPROC. Kuma Diffraction Ltd, Wroclaw, Poland.]); 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: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); software used to prepare material for publication: SHELXTL.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: KP2377 ).


References

Gryz, M., Starosta, W. & Leciejewicz, J. (2005). J. Coord. Chem. 58, 931-935.  [ISI] [CSD] [CrossRef] [ChemPort]
Kuma (1996). KM-4 Software. Kuma Diffraction Ltd, Wroclaw, Poland.
Kuma (2001). DATAPROC. Kuma Diffraction Ltd, Wroclaw, Poland.
Oxford Diffraction (2008). CrysAlis RED. Oxford Diffraction Ltd, Yarnton, England.
Ptasiewicz-Bak, H. & Leciejewicz, J. (1999). Pol. J. Chem. 73, 1887-1893.
Richard, P., Tranqui, D. & Bertaut, E. F. (1974). Acta Cryst. B30, 628-633.  [CrossRef] [ChemPort] [details] [ISI]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]


Acta Cryst (2012). E68, m75  [ doi:10.1107/S1600536811054031 ]

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