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

Sen, R.; Mal, D.; Brandao, P.; Lin, Z.

doi:10.1107/S160053681204411X

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 (C-C) = 0.003 Å
R = 0.033
wR = 0.089
Data-to-parameter ratio = 12.4
Details

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

Rupam Sen,^a Dasarath Mal,^a Paula Brandao ^a and Zhi Lin ^a ^*

^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 Zn^II 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-HO hydrogen bonds, forming a three-dimensional network.

Related literature

For a general background to supramolecular chemistry, see: Collet et al. (1996). For general syntheses and applications of MOFs, see: Sen et al. (2012); Saha et al. (2012). For a related structure, see: Piao & Xuan (2011).

Experimental

Crystal data

[Zn(C₁₀H₆N₃O₂)₂(H₂O)₄]
M_r = 537.79
Triclinic, $[P \overline 1]$
a = 6.2764 (7) Å
b = 6.9208 (7) Å
c = 12.7810 (17) Å
= 99.676 (7)°
= 92.638 (7)°
= 112.639 (5)°
V = 501.36 (10) Å³
Z = 1
Mo K radiation
= 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) T_min = 0.730, T_max = 0.950
8143 measured reflections
2184 independent reflections
2030 reflections with I > 2(I)
R_int = 0.032

Refinement

R[F² > 2(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
_max = 1.05 e Å^-3
_min = -0.61 e Å^-3

Table 1
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
O1-H1AO16ⁱ	0.83 (2)	1.98 (2)	2.805 (3)	175 (3)
O1-H1BO17ⁱⁱ	0.82 (3)	1.81 (3)	2.631 (3)	175 (4)
O2-H2AO16ⁱⁱⁱ	0.83 (4)	2.04 (4)	2.840 (3)	162 (4)
O2-H2BO17^iv	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); cell refinement: SAINT (Bruker, 2008); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: Mercury (Macrae et al., 2006); 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.
Piao, Y.-A. & Xuan, Z.-Y. (2011). Acta Cryst. E67, m1072.
Saha, D., Sen, R., Maity, T. & Koner, S. (2012). Dalton Trans. 41, 7399-7408.
Sen, R., Saha, D. & Koner, S. (2012). Chem. Eur. J. 18, 5979-5986.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.

metal-organic compounds