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Volume 67 
Part 6 
Page m687  
June 2011  

Received 8 April 2011
Accepted 25 April 2011
Online 7 May 2011

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Key indicators
Single-crystal X-ray study
T = 296 K
Mean [sigma](C-C) = 0.003 Å
R = 0.028
wR = 0.071
Data-to-parameter ratio = 10.8
Details
Open access

Aqua(di-2-pyridylamine-[kappa]2N2,N2')(pyridine-2,6-dicarboxylato-[kappa]3O2,N,O6)zinc monohydrate

Figen Durkaya,a* Necmi Dege,b Günes Demirtasb and Ibrahim Uçarb

aDepartment of Elementary Education, Elementary Science Education, Faculty of Education, Kirikkale University, 71450 Yahsihan/Kirikkale, Turkey, and bDepartment of Physics, Faculty of Arts and Sciences, Ondokuz Mayis University, 55139 Samsun, Turkey
Correspondence e-mail: durankayafigen@gmail.com

In the title compound, [Zn(C7H3NO4)(C10H9N3)(H2O)]·H2O, the ZnII atom has a distorted octahedral coordination geometry. One of the water molecules is coordinated with the ZnII ion and this molecule forms an O-H...O interaction with the lattice water molecule. The pyridine-2,6-dicarboxylate ligand is almost planar (r.m.s. deviation = 0.0242 Å). In the crystal, C-H...O, C-H...N, O-H...O and N-H...O hydrogen bonds are present.

Related literature

For the biological activity of 2,6-pyridinedicarboxylic acid, see: Chung et al. (1971[Chung, L., Rajan, K. S., Merdinger, E. & Grecz, N. (1971). Biophys. J. 11, 470-482.]); Tang et al. (1968[Tang, T., Rajan, K. S. & Grecz, N. (1968). Biophys. J. 8, 1458-1474.]). For the crystal structures of pyridine-2,6-dicarboxylate derivatives, see: Uçar et al. (2007a[Uçar, I., Bulut, A. & Büyükgüngör, O. (2007a). J. Phys. Chem. Solids, 68, 2271-2277.],b[Uçar, I., Karabulut, B., Bulut, A. & Büyükgüngör, O. (2007b). J. Mol. Struct. 834-836, 336-344.]); Uçar et al. (2009[Uçar, I., Bulut, I., Bulut, A. & Karadag, A. (2009). Struct. Chem. 20, 825-838.]); Cui et al. (2011[Cui, G.-H., Liu, T.-F. & Peng, X. (2011). J. Chem. Crystallogr. 41, 322-327.]). For C-H...O interactions, see: Desiraju & Steiner (1999[Desiraju, G. R. & Steiner, T. (1999). The Weak Hydrogen Bond in Structural Chemistry and Biology. New York: Oxford University Press.]).

[Scheme 1]

Experimental

Crystal data

  • [Zn(C7H3NO4)(C10H9N3)(H2O)]·H2O

  • Mr = 437.71

  • Triclinic, [P \overline 1]

  • a = 6.8349 (5) Å

  • b = 11.1246 (8) Å

  • c = 12.1910 (9) Å

  • [alpha] = 96.109 (6)°

  • [beta] = 96.404 (6)°

  • [gamma] = 107.381 (6)°

  • V = 869.51 (11) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 1.46 mm-1

  • T = 296 K

  • 0.44 × 0.27 × 0.13 mm
Data collection

  • Stoe IPDS 2 diffractometer

  • Absorption correction: integration (X-RED32; Stoe & Cie, 2002[Stoe & Cie (2002). X-AREA and X-RED32. Stoe & Cie, Darmstadt, Germany.]) Tmin = 0.598, Tmax = 0.833

  • 7786 measured reflections

  • 3398 independent reflections

  • 3093 reflections with I > 2[sigma](I)

  • Rint = 0.019
Refinement

  • R[F2 > 2[sigma](F2)] = 0.028

  • wR(F2) = 0.071

  • S = 1.05

  • 3398 reflections

  • 315 parameters

  • 3 restraints

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

  • [Delta][rho]max = 0.36 e Å-3

  • [Delta][rho]min = -0.51 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
C10-H10...N4 0.93 (3) 2.59 (3) 3.189 (3) 123 (2)
O5-H5B...O6 0.82 (4) 1.95 (4) 2.750 (3) 166 (4)
N2-H5...O3i 0.75 (3) 2.08 (3) 2.823 (2) 172 (3)
O6-H6B...O1ii 0.86 (2) 2.05 (2) 2.832 (3) 151 (2)
O5-H5A...O2iii 0.83 (4) 1.97 (4) 2.804 (3) 176 (3)
C2-H2...O2ii 0.94 (3) 2.56 (3) 3.432 (3) 155 (2)
C3-H3...O4iv 0.86 (3) 2.41 (3) 3.117 (3) 140 (2)
C15-H15...O2v 0.88 (3) 2.57 (3) 3.309 (3) 142 (2)
Symmetry codes: (i) -x+2, -y+1, -z+1; (ii) -x+1, -y+1, -z; (iii) x+1, y, z; (iv) x, y+1, z; (v) -x, -y, -z.

Data collection: X-AREA (Stoe & Cie, 2002[Stoe & Cie (2002). X-AREA and X-RED32. Stoe & Cie, Darmstadt, Germany.]); cell refinement: X-AREA; data reduction: X-RED32 (Stoe & Cie, 2002[Stoe & Cie (2002). X-AREA and X-RED32. Stoe & Cie, Darmstadt, Germany.]); 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: ORTEP-3 for Windows (Farrugia, 1997[Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.]); software used to prepare material for publication: WinGX (Farrugia, 1999[Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.]) and PLATON (Spek, 2009[Spek, A. L. (2009). Acta Cryst. D65, 148-155.]).

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: ZJ2009 ).

Acknowledgements

The authors thank the Ondokuz Mayis University Research Fund for financial support.

References

Chung, L., Rajan, K. S., Merdinger, E. & Grecz, N. (1971). Biophys. J. 11, 470-482.
Cui, G.-H., Liu, T.-F. & Peng, X. (2011). J. Chem. Crystallogr. 41, 322-327.  [ChemPort]
Desiraju, G. R. & Steiner, T. (1999). The Weak Hydrogen Bond in Structural Chemistry and Biology. New York: Oxford University Press.
Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.  [CrossRef] [details]
Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.  [CrossRef] [ChemPort] [details]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Spek, A. L. (2009). Acta Cryst. D65, 148-155.  [ISI] [CrossRef] [details]
Stoe & Cie (2002). X-AREA and X-RED32. Stoe & Cie, Darmstadt, Germany.
Tang, T., Rajan, K. S. & Grecz, N. (1968). Biophys. J. 8, 1458-1474.  [ChemPort] [PubMed] [ISI]
Uçar, I., Bulut, I., Bulut, A. & Karadag, A. (2009). Struct. Chem. 20, 825-838.
Uçar, I., Bulut, A. & Büyükgüngör, O. (2007a). J. Phys. Chem. Solids, 68, 2271-2277.
Uçar, I., Karabulut, B., Bulut, A. & Büyükgüngör, O. (2007b). J. Mol. Struct. 834-836, 336-344.

Acta Cryst (2011). E67, m687  [ doi:10.1107/S1600536811015571 ]

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