catena-Poly[[(diaqua­zinc)-μ-3-carb­oxy­pyrazine-2-carboxyl­ato-κ4N1,O2;N4,O3] nitrate]

Starosta, W.; Leciejewicz, J.

doi:10.1107/S1600536811054031

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 (C-C) = 0.003 Å
R = 0.032
wR = 0.097
Data-to-parameter ratio = 16.2
Details

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

Wojciech Starosta ^a and Janusz Leciejewicz ^a ^*

^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 Zn^II 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-HO hydrogen bond. The coordinated water molecules are donors and the nitrate O atoms act as acceptors in a network of O-HO hydrogen bonds.

Related literature

For the crystal structures of Zn^II complexes with pyrazine-2,3-dicarboxylato and aqua ligands, see: Richard et al. (1974); Ptasiewicz-Bak & Leciejewicz (1999); Gryz et al. (2005).

Experimental

Crystal data

[Zn(C₆H₃N₂O₄)(H₂O)₂]NO₃
M_r = 330.52
Monoclinic, P 2₁ /n
a = 8.7431 (17) Å
b = 10.867 (2) Å
c = 11.412 (2) Å
= 100.48 (3)°
V = 1066.2 (4) Å³
Z = 4
Mo K radiation
= 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 $[Oxford Diffraction (2008). CrysAlis RED. Oxford Diffraction Ltd, Yarnton, England.]$ ) T_min = 0.636, T_max = 0.747
3232 measured reflections
3101 independent reflections
2397 reflections with I > 2(I)
R_int = 0.012
3 standard reflections every 200 reflections intensity decay: 1.6%

Refinement

R[F² > 2(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
_max = 0.81 e Å^-3
_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-HA	D-H	HA	DA	D-HA
O6-H61O13ⁱⁱ	0.84 (4)	1.90 (4)	2.732 (3)	176 (3)
O5-H52O12ⁱⁱⁱ	0.83 (4)	1.88 (4)	2.696 (3)	169 (4)
O6-H62O11ⁱⁱⁱ	0.72 (5)	2.04 (5)	2.758 (3)	175 (5)
O5-H51O3ⁱⁱ	0.73 (6)	2.37 (5)	2.983 (3)	142 (5)
O5-H51O11ⁱ	0.73 (6)	2.63 (6)	3.094 (4)	123 (5)
O2-H3O3	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); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); 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.
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.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.

metal-organic compounds

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