[Journal logo]

Volume 68 
Part 11 
Page m1429  
November 2012  

Received 1 October 2012
Accepted 24 October 2012
Online 31 October 2012

Key indicators
Single-crystal X-ray study
T = 150 K
Mean [sigma](C-C) = 0.003 Å
R = 0.033
wR = 0.089
Data-to-parameter ratio = 12.4
Details
Open access

Tetraaquabis[2-(pyridin-4-yl-[kappa]N)pyrimidine-5-carboxylato]zinc

aDepartment of Chemistry, CICECO, University of Aveiro, 3810-193 Portugal
Correspondence e-mail: zlin@ua.pt

In the title complex, [Zn(C10H6N3O2)2(H2O)4], the ZnII ion lies on an inversion center and is coordinated in a slightly distorted octahedral geometry by two N atoms from two 2-(pyridin-4-yl)pyrimidine-5-carboxylate ligands and four water molecules. In the symmetry-unique part of the molecule, the pyridine and pyrimidine rings form a dihedral angle of 7.0 (1)°. In the crystal, the coordinating water molecules act as donor groups and carboxylate O atoms act as acceptors in O-H...O hydrogen bonds, forming a three-dimensional network.

Related literature

For a general background to supramolecular chemistry, see: Collet et al. (1996[Collet, A. (1996). Comprehensive Supramolecular Chemistry, edited by J. L. Atwood, J. E. D. Davies, D. D. M. Nicol, F. Vögtle & J. M. Lehn, Vol. 6, pp. 281-303. Oxford: Pergamon.]). For general syntheses and applications of MOFs, see: Sen et al. (2012[Sen, R., Saha, D. & Koner, S. (2012). Chem. Eur. J. 18, 5979-5986.]); Saha et al. (2012[Saha, D., Sen, R., Maity, T. & Koner, S. (2012). Dalton Trans. 41, 7399-7408.]). For a related structure, see: Piao & Xuan (2011[Piao, Y.-A. & Xuan, Z.-Y. (2011). Acta Cryst. E67, m1072.]).

[Scheme 1]

Experimental

Crystal data
  • [Zn(C10H6N3O2)2(H2O)4]

  • Mr = 537.79

  • Triclinic, [P \overline 1]

  • a = 6.2764 (7) Å

  • b = 6.9208 (7) Å

  • c = 12.7810 (17) Å

  • [alpha] = 99.676 (7)°

  • [beta] = 92.638 (7)°

  • [gamma] = 112.639 (5)°

  • V = 501.36 (10) Å3

  • Z = 1

  • Mo K[alpha] radiation

  • [mu] = 1.29 mm-1

  • T = 150 K

  • 0.26 × 0.20 × 0.04 mm

Data collection
  • Bruker SMART CCD diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2008[Bruker (2008). SMART, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.730, Tmax = 0.950

  • 8143 measured reflections

  • 2184 independent reflections

  • 2030 reflections with I > 2[sigma](I)

  • Rint = 0.032

Refinement
  • R[F2 > 2[sigma](F2)] = 0.033

  • wR(F2) = 0.089

  • S = 1.14

  • 2184 reflections

  • 176 parameters

  • 4 restraints

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

  • [Delta][rho]max = 1.05 e Å-3

  • [Delta][rho]min = -0.61 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O1-H1A...O16i 0.83 (2) 1.98 (2) 2.805 (3) 175 (3)
O1-H1B...O17ii 0.82 (3) 1.81 (3) 2.631 (3) 175 (4)
O2-H2A...O16iii 0.83 (4) 2.04 (4) 2.840 (3) 162 (4)
O2-H2B...O17iv 0.83 (3) 1.94 (3) 2.767 (3) 173 (3)
Symmetry codes: (i) x-1, y-1, z-1; (ii) -x+1, -y, -z+1; (iii) x-1, y, z-1; (iv) x, y, z-1.

Data collection: SMART (Bruker, 2008[Bruker (2008). SMART, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2008[Bruker (2008). SMART, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; 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: Mercury (Macrae et al., 2006[Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). J. Appl. Cryst. 39, 453-457.]); software used to prepare material for publication: SHELXL97.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: LH5541 ).


Acknowledgements

RS wishes to thank FCT(SFRH/BPD/71798/2010) for a postdoctoral grant.

References

Bruker (2008). SMART, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
Collet, A. (1996). Comprehensive Supramolecular Chemistry, edited by J. L. Atwood, J. E. D. Davies, D. D. M. Nicol, F. Vögtle & J. M. Lehn, Vol. 6, pp. 281-303. Oxford: Pergamon.
Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). J. Appl. Cryst. 39, 453-457.  [ISI] [CrossRef] [ChemPort] [details]
Piao, Y.-A. & Xuan, Z.-Y. (2011). Acta Cryst. E67, m1072.  [CrossRef] [details]
Saha, D., Sen, R., Maity, T. & Koner, S. (2012). Dalton Trans. 41, 7399-7408.  [CrossRef] [ChemPort] [PubMed]
Sen, R., Saha, D. & Koner, S. (2012). Chem. Eur. J. 18, 5979-5986.  [CrossRef] [ChemPort] [PubMed]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]


Acta Cryst (2012). E68, m1429  [ doi:10.1107/S160053681204411X ]

This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.