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Volume 68 
Part 11 
Pages m1349-m1350  
November 2012  

Received 28 September 2012
Accepted 5 October 2012
Online 13 October 2012

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Key indicators
Single-crystal X-ray study
T = 298 K
Mean [sigma](C-C) = 0.005 Å
Disorder in main residue
R = 0.028
wR = 0.070
Data-to-parameter ratio = 12.5
Details
Open access

Poly[aqua([mu]2-pyrimidine-2-carboxylato-[kappa]4O,N:O',N')(nitrato-[kappa]O)cadmium]

Orrasa In-noi,a Kittipnog Chainokb* and David J. Hardingc

aDepartment of Chemistry, Faculty of Science, Ubon Ratchathani Ratjabhat University, Muang, Ubon Ratchathani 34000, Thailand,bDepartment of Chemistry, Faculty of Science, Naresuan University, Muang, Phitsanulok 65000, Thailand, and cMolecular Technology Research Unit, Department of Chemistry, Walailak University, Nakhon Si Thammarat 80161, Thailand
Correspondence e-mail: kittipongc@nu.ac.th

In the title polymer, [Cd(C5H3N2O2)(NO3)(H2O)]n, the CdII atom is seven-coordinate in a distorted capped octahedral geometry by two N atoms of two different pyrimidine dicarboxylate (pmc) ligands, three O atoms from three separate pmc ligands, and two O atoms of disordered nitrate anions or water molecules. The CdII atoms are bridged by the pmc ligands in a chelating/bridging bis-bidentate and chelating bidentate mode, forming sheets parallel to (20-1). The sheets are further linked into a three-dimensional supramolecular network via classical O-H...O hydrogen bonds involving the nitrate anions and coordinating water molecules. Intramolecular O-H...O hydrogen bonding is also observed. The non-coordinating nitrate O atoms are disordered over two sets of sites with occupancies of 0.57 (7) and 0.43 (7).

Related literature

For the synthesis, structures and properties of related cadmium coordination polymers with the pyrimidine dicarboxylate ligand, see: Sava et al. (2008[Sava, D. F., Kravtsov, V. Ch., Nouar, F., Wojtas, L., Eubank, J. F. & Eddaoudi, M. (2008). J. Am. Chem. Soc. 130, 3768-3770.]); Zhang et al. (2008[Zhang, J.-Y., Cheng, A.-L., Yue, Q., Sun, W.-W. & Gao, E.-Q. (2008). Chem. Commun. pp. 847-849.]); Rodríguez-Diéguez et al. (2007[Rodríguez-Diéguez, A., Cano, J., Kivekäs, R., Debdoubi, A. & Colacio, E. (2007). Inorg. Chem. 46, 2503-2510.]). For [pi]-[pi] interactions, see: Janiak (2000[Janiak, C. (2000). Dalton Trans. pp. 3885-3896.]).

[Scheme 1]

Experimental

Crystal data

  • [Cd(C5H3N2O2)(NO3)(H2O)]

  • Mr = 315.52

  • Monoclinic, P 21 /n

  • a = 8.1963 (2) Å

  • b = 10.1554 (3) Å

  • c = 11.0057 (3) Å

  • [beta] = 107.435 (3)°

  • V = 873.99 (4) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 2.52 mm-1

  • T = 298 K

  • 0.23 × 0.20 × 0.14 mm
Data collection

  • Bruker SMART APEX CCD area detector diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2001[Bruker (2001). SMART and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.596, Tmax = 0.720

  • 5450 measured reflections

  • 2030 independent reflections

  • 1780 reflections with I > 2[sigma](I)

  • Rint = 0.031
Refinement

  • R[F2 > 2[sigma](F2)] = 0.028

  • wR(F2) = 0.070

  • S = 1.04

  • 2030 reflections

  • 163 parameters

  • 56 restraints

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

  • [Delta][rho]max = 1.52 e Å-3

  • [Delta][rho]min = -0.64 e Å-3

Table 1
Selected bond lengths (Å)

Cd1-N1 2.376 (3)
Cd1-N2i 2.353 (3)
Cd1-O1 2.463 (2)
Cd1-O1ii 2.371 (2)
Cd1-O2i 2.411 (2)
Cd1-O3 2.382 (3)
Cd1-O4 2.339 (2)
Symmetry codes: (i) [x-{\script{1\over 2}}, -y+{\script{1\over 2}}, z-{\script{1\over 2}}]; (ii) -x+1, -y, -z+1.

Table 2
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O3-H3A...O4ii 0.90 (1) 1.98 (1) 2.871 (4) 173 (5)
O3-H3B...O5Aiii 0.90 (1) 2.17 (2) 3.045 (14) 164 (6)
O3-H3B...O5Biii 0.90 (1) 2.04 (3) 2.876 (13) 154 (6)
Symmetry codes: (ii) -x+1, -y, -z+1; (iii) x+1, y, z.

Data collection: SMART (Bruker, 2001[Bruker (2001). SMART and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2002[Bruker (2002). SAINT. 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: ORTEP-3 for Windows (Farrugia, 1997[Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.]) and DIAMOND (Brandenburg, 2006[Brandenburg, K. (2006). DIAMOND. Crystal Impact GbR, Bonn, Germany.]); software used to prepare material for publication: publCIF (Westrip, 2010[Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.]).

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: TK5156 ).

Acknowledgements

The authors thank Professor Ian D. Williams and Dr Herman H.-Y. Sung of the Department of Chemistry, The Hong Kong University of Science and Technology, for their kind help during the X-ray study and for valuable discussions. KC thanks the Thailand Research Funds (project approval No. MRG5480189) for financial support.

References

Brandenburg, K. (2006). DIAMOND. Crystal Impact GbR, Bonn, Germany.
Bruker (2001). SMART and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
Bruker (2002). SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.  [CrossRef] [details]
Janiak, C. (2000). Dalton Trans. pp. 3885-3896.
Rodríguez-Diéguez, A., Cano, J., Kivekäs, R., Debdoubi, A. & Colacio, E. (2007). Inorg. Chem. 46, 2503-2510.  [ISI] [PubMed]
Sava, D. F., Kravtsov, V. Ch., Nouar, F., Wojtas, L., Eubank, J. F. & Eddaoudi, M. (2008). J. Am. Chem. Soc. 130, 3768-3770.  [ISI] [CSD] [CrossRef] [PubMed] [ChemPort]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.  [ISI] [CrossRef] [ChemPort] [details]
Zhang, J.-Y., Cheng, A.-L., Yue, Q., Sun, W.-W. & Gao, E.-Q. (2008). Chem. Commun. pp. 847-849.  [CSD] [CrossRef]

Acta Cryst (2012). E68, m1349-m1350   [ doi:10.1107/S1600536812041645 ]

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