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Volume 70 
Part 5 
Pages m174-m175  
May 2014  

Received 13 March 2014
Accepted 4 April 2014
Online 9 April 2014

Key indicators
Single-crystal X-ray study
T = 110 K
Mean [sigma](C-C) = 0.002 Å
R = 0.027
wR = 0.067
Data-to-parameter ratio = 15.5
Details
Open access

Poly[diaquatris([mu]6-4,6-dioxo-1,4,5,6-tetra­hydro-1,3,5-triazine-2-carboxylato)tripotassium]

aLaboratoire de Chimie des Matériaux, Faculté des sciences de Bizerte, 7021 Zarzouna, Tunisie,bCristallographie, Résonance Magnétique et Modélisations (CRM2), UMR CNRS 7036, Institut Jean Barriol, Université de Lorraine, BP 70239, Bd des Aiguillettes, 54506 Vandoeuvre-les-Nancy, France, and cUniversité Joseph Fourier, Institut Néel, CNRS, Département MCMF, 25 rue des Martyrs, 39042 Grenoble cedex 9, France
Correspondence e-mail: cherif_bennasr@yahoo.fr

The asymmetric unit of the title compound, [K3(C4H2N3O4)3(H2O)2]n, contains two potassium cations (one in general position, one located on a twofold rotation axis), one and a half oxonate anions (the other half generated by twofold symmetry) and one water mol­ecule. As a result of the twofold symmetry, one H atom of the symmetric anion is statistically occupied. Both potassium cations are surrounded by eight oxygen atoms in the form of distorted polyhedra. Adjacent cations are inter­connected by oxygen bridges, generating layers parallel to (100). The aromatic ring system of the oxonate anions link these layers into a network structure. The crystal packing is stabilized by N-H...O, O-H...O and O-H...N hydrogen bonds, three of which are bifurcated. In addition, inter­molecular [pi]-[pi] stacking inter­actions exist between neighboring aromatic rings with a centroid-centroid distance of 3.241 (2) Å.

Related literature

For applications of metal-organic coordination materials, see: Yaghi et al. (2003[Yaghi, O. M., O'Keeffe, M., Ockwig, N. W., Chae, H. K., Eddaoudi, M. & Kim, J. (2003). Nature, 423, 705-714.]); Janiak (2003[Janiak, C. (2003). Dalton Trans. pp. 2781-2804.]); Lalart et al. (1981[Lalart, D., Dodin, G. & Dubois, J.-E. (1981). J. Inorg. Nucl. Chem. 43, 2429-2432.]); Mori et al. (2005[Mori, W., Sato, T., Ohmura, T., Kato, C. N. & Takei, T. (2005). J. Solid State Chem. 178, 2555-2573.], 2006[Mori, F., Nyui, T., Ishida, T., Nogami, T., Choi, K.-Y. & Nojiri, H. (2006). J. Am. Chem. Soc. 128, 1440-1441.]); Dybtsev et al. (2004[Dybtsev, D. N., Chun, H., Yoon, S. H., Kim, D. & Kim, K. (2004). J. Am. Chem. Soc. 126, 32-33.]). For studies and properties of oxonic acid, see: Lalart et al. (1981[Lalart, D., Dodin, G. & Dubois, J.-E. (1981). J. Inorg. Nucl. Chem. 43, 2429-2432.]); Pancheva (1977[Pancheva, S. (1977). Acta Microbiol. Virol. Immunol. (Sofiia), 6, 55-62.]); Cihak et al. (1968[Cihak, A., Vesely, J. & Sorm, F. (1968). Collect. Czech. Chem. Commun. 33, 1778-1781.]). For comparable inter­atomic distances in related structures, see: Sheldrick & Poonia (1986[Sheldrick, W. S. & Poonia, N. S. (1986). J. Incl. Phenom. Macrocyclic Chem. 4, 93-98.]); Cuesta et al. (2003[Cuesta, R., Glidewell, C., López, R. & Low, J. N. (2003). Acta Cryst. C59, m315-m318.]); Pike (1976[Pike, R. K. (1976). Magn. Reson. Chem. 6, 224-225.]). For [pi]-[pi] stacking inter­actions, see: Janiak (2000[Janiak, C. (2000). J. Chem. Soc. Dalton Trans. pp. 3885-3896.]). For a multipolar atom model transfered from the ELMAM2 electron density database, see: Domagala et al. (2012[Domagala, S., Fournier, B., Liebschner, D., Guillot, B. & Jelsch, C. (2012). Acta Cryst. A68, 337-351.]). For fractal analysis of the residual electron density, see: Meindl & Henn (2008[Meindl, K. & Henn, J. (2008). Acta Cryst. A64, 404-418.]).

[Scheme 1]

Experimental

Crystal data
  • [K3(C4H2N3O4)3(H2O)2]

  • Mr = 621.55

  • Monoclinic, P 2/c

  • a = 7.0284 (2) Å

  • b = 7.6736 (2) Å

  • c = 19.2668 (4) Å

  • [beta] = 99.355 (2)°

  • V = 1025.30 (5) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 0.77 mm-1

  • T = 110 K

  • 0.16 × 0.13 × 0.07 mm

Data collection
  • Bruker APEXII CCD diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2012[Bruker (2012). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.887, Tmax = 0.948

  • 34196 measured reflections

  • 2953 independent reflections

  • 2637 reflections with > 2.0[sigma](I)

  • Rint = 0.038

Refinement
  • R[F2 > 2[sigma](F2)] = 0.027

  • wR(F2) = 0.067

  • S = 0.93

  • 2953 reflections

  • 190 parameters

  • 14 restraints

  • Only H-atom coordinates refined

  • [Delta][rho]max = 0.50 e Å-3

  • [Delta][rho]min = -0.36 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
N3_3-H3_3...O9_3 1.02 (1) 2.20 (1) 2.6086 (7) 102 (1)
N5_3-H5_3...O8_3i 1.02 (1) 1.93 (1) 2.9070 (7) 162 (1)
N5_3-H5_3...O9_3i 1.02 (1) 2.56 (1) 3.3977 (6) 140 (1)
N12_4-H12_4...O18_5 1.016 (5) 1.984 (8) 2.9628 (7) 160.9 (4)
N12_4-H12_4...O18_5ii 1.016 (5) 2.659 (9) 3.1515 (8) 110 (2)
N14_4-H14_4...O16_4iii 1.03 (1) 2.23 (1) 3.1553 (6) 150 (2)
N14_4-H14_4...O16_4iv 1.03 (1) 2.23 (1) 3.1553 (7) 150 (2)
O18_5-H18B_5...O16_4v 0.96 (1) 2.58 (1) 3.3013 (8) 133 (2)
O18_5-H18A_5...N1_3i 0.97 (1) 1.93 (1) 2.8927 (9) 173 (1)
Symmetry codes: (i) x, y+1, z; (ii) [-x+2, y, -z+{\script{1\over 2}}]; (iii) x, y-1, z; (iv) [-x+1, y-1, -z+{\script{1\over 2}}]; (v) [-x+1, y, -z+{\script{1\over 2}}].

Data collection: APEX2 (Bruker, 2012[Bruker (2012). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2012[Bruker (2012). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; program(s) used to solve structure: MoPro (Jelsch et al., 2005[Jelsch, C., Guillot, B., Lagoutte, A. & Lecomte, C. (2005). J. Appl. Cryst. 38, 38-54.]); program(s) used to refine structure: MoPro; molecular graphics: ORTEP-3 for Windows (Farrugia, 2012[Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.]); software used to prepare material for publication: MoPro.


Supporting information for this paper is available from the IUCr electronic archives (Reference: WM5013 ).


Acknowledgements

We would like to acknowledge the support provided by the Secretary of State for Scientific Research and Technology of Tunisia.

References

Bruker (2012). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
Cihak, A., Vesely, J. & Sorm, F. (1968). Collect. Czech. Chem. Commun. 33, 1778-1781.  [ChemPort]
Cuesta, R., Glidewell, C., López, R. & Low, J. N. (2003). Acta Cryst. C59, m315-m318.  [CSD] [CrossRef] [IUCr Journals]
Domagala, S., Fournier, B., Liebschner, D., Guillot, B. & Jelsch, C. (2012). Acta Cryst. A68, 337-351.  [CrossRef] [IUCr Journals]
Dybtsev, D. N., Chun, H., Yoon, S. H., Kim, D. & Kim, K. (2004). J. Am. Chem. Soc. 126, 32-33.  [Web of Science] [CrossRef] [PubMed] [ChemPort]
Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.  [Web of Science] [CrossRef] [ChemPort] [IUCr Journals]
Janiak, C. (2000). J. Chem. Soc. Dalton Trans. pp. 3885-3896.  [CrossRef]
Janiak, C. (2003). Dalton Trans. pp. 2781-2804.  [CrossRef]
Jelsch, C., Guillot, B., Lagoutte, A. & Lecomte, C. (2005). J. Appl. Cryst. 38, 38-54.  [Web of Science] [CrossRef] [IUCr Journals]
Lalart, D., Dodin, G. & Dubois, J.-E. (1981). J. Inorg. Nucl. Chem. 43, 2429-2432.  [CrossRef] [ChemPort] [Web of Science]
Meindl, K. & Henn, J. (2008). Acta Cryst. A64, 404-418.  [CrossRef] [ChemPort] [IUCr Journals]
Mori, F., Nyui, T., Ishida, T., Nogami, T., Choi, K.-Y. & Nojiri, H. (2006). J. Am. Chem. Soc. 128, 1440-1441.  [Web of Science] [CSD] [CrossRef] [PubMed] [ChemPort]
Mori, W., Sato, T., Ohmura, T., Kato, C. N. & Takei, T. (2005). J. Solid State Chem. 178, 2555-2573.  [Web of Science] [CrossRef] [ChemPort]
Pancheva, S. (1977). Acta Microbiol. Virol. Immunol. (Sofiia), 6, 55-62.  [ChemPort] [PubMed]
Pike, R. K. (1976). Magn. Reson. Chem. 6, 224-225.
Sheldrick, W. S. & Poonia, N. S. (1986). J. Incl. Phenom. Macrocyclic Chem. 4, 93-98.  [CSD] [CrossRef] [ChemPort]
Yaghi, O. M., O'Keeffe, M., Ockwig, N. W., Chae, H. K., Eddaoudi, M. & Kim, J. (2003). Nature, 423, 705-714.  [Web of Science] [CrossRef] [PubMed] [ChemPort]


Acta Cryst (2014). E70, m174-m175   [ doi:10.1107/S1600536814007569 ]

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