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Volume 69 
Part 9 
Pages m515-m516  
September 2013  

Received 13 August 2013
Accepted 18 August 2013
Online 23 August 2013

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.002 Å
R = 0.057
wR = 0.151
Data-to-parameter ratio = 14.5
Details
Open access

Di-[mu]-aqua-bis[aqua(5-carboxylato-1H-1,2,3-triazole-4-carboxylic acid-[kappa]2N3,O4)lithium]

aInstitute of Nuclear Chemistry and Technology, ul.Dorodna 16, 03-195 Warszawa, Poland
Correspondence e-mail: j.leciejewicz@ichtj.waw.pl

The crystal structure of the title compound, [Li2(C4H2N3O4)2(H2O)4], contains centrosymmetric dinuclear molecules in which two LiI ions are bridged by two water O atoms. The metal ion is coordinated by one N,O-bidentate ligand and three water O atoms (one of them is symmetry generated), with one of the bridging water O atoms in the apical position of a distorted square pyramid. The carboxylate group that participates in coordination to the metal ion remains protonated; the other is deprotonated and coordination inactive. An intramolecular O-H...O hydrogen bond between carboxylate groups is observed. In the crystal, dimers are linked by O-H...O, O-H...N and N-H...O hydrogen bonds, generating a three-dimensional network.

Related literature

For the structures of Co and Ni complexes with the 1,2,3-trizole-4,5-dicarboxylate ligand, see: Tong et al. (2011[Tong, X.-L., Xin, J.-H., Guo, V.-H. & Zhu, X.-P. (2011). J. Coord. Chem. 64, 2984-2994.]).

[Scheme 1]

Experimental

Crystal data
  • [Li2(C4H2N3O4)2(H2O)4]

  • Mr = 398.12

  • Triclinic, [P \overline 1]

  • a = 5.1264 (10) Å

  • b = 8.0350 (16) Å

  • c = 10.040 (2) Å

  • [alpha] = 68.60 (3)°

  • [beta] = 77.64 (3)°

  • [gamma] = 85.16 (3)°

  • V = 376.12 (13) Å3

  • Z = 1

  • Mo K[alpha] radiation

  • [mu] = 0.16 mm-1

  • T = 293 K

  • 0.45 × 0.26 × 0.22 mm

Data collection
  • Kuma KM-4 four-circle diffractometer

  • Absorption correction: analytical (CrysAlis RED; Oxford Diffraction, 2008[Oxford Diffraction (2008). CrysAlis RED. Oxford Diffraction Ltd, Yarnton, England.]) Tmin = 0.951, Tmax = 0.966

  • 2414 measured reflections

  • 2185 independent reflections

  • 1695 reflections with I > 2[sigma](I)

  • Rint = 0.110

  • 3 standard reflections every 200 reflections intensity decay: 3.7%

Refinement
  • R[F2 > 2[sigma](F2)] = 0.057

  • wR(F2) = 0.151

  • S = 1.04

  • 2185 reflections

  • 151 parameters

  • All H-atom parameters refined

  • [Delta][rho]max = 0.62 e Å-3

  • [Delta][rho]min = -0.43 e Å-3

Table 1
Selected bond lengths (Å)

Li1-O1 2.156 (3)
Li1-O5 2.089 (3)
Li1-O5i 2.029 (3)
Li1-O6 1.916 (3)
Li1-N3 2.234 (3)
Symmetry code: (i) -x+1, -y+1, -z+1.

Table 2
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O5-H52...O1ii 0.86 (2) 1.93 (2) 2.7873 (16) 172 (2)
O6-H61...N2iii 0.84 (4) 2.30 (4) 3.0545 (19) 150 (4)
O5-H51...O3iv 0.90 (2) 1.98 (3) 2.8834 (16) 174 (2)
O6-H62...O4v 0.91 (5) 1.83 (5) 2.7343 (16) 176 (4)
N1-H1...O4vi 0.86 (2) 1.92 (2) 2.7522 (17) 162 (2)
O2-H2...O3 0.93 (5) 1.63 (5) 2.5380 (16) 167 (4)
Symmetry codes: (ii) x+1, y, z; (iii) -x+2, -y, -z+1; (iv) -x+1, -y+1, -z; (v) x, y, z+1; (vi) -x+2, -y, -z.

Data collection: KM-4 Software (Kuma, 1996[Kuma (1996). KM-4 Software. Kuma Diffraction Ltd, Wroclaw, Poland.]); cell refinement: KM-4 Software; data reduction: DATAPROC (Kuma, 2001[Kuma (2001). DATAPROC. Kuma Diffraction Ltd, Wroclaw, Poland.]); 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: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); software used to prepare material for publication: SHELXTL.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: HB7130 ).


References

Kuma (1996). KM-4 Software. Kuma Diffraction Ltd, Wroclaw, Poland.
Kuma (2001). DATAPROC. Kuma Diffraction Ltd, Wroclaw, Poland.
Oxford Diffraction (2008). CrysAlis RED. Oxford Diffraction Ltd, Yarnton, England.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [ChemPort] [details]
Tong, X.-L., Xin, J.-H., Guo, V.-H. & Zhu, X.-P. (2011). J. Coord. Chem. 64, 2984-2994.  [ISI] [CSD] [CrossRef] [ChemPort]


Acta Cryst (2013). E69, m515-m516   [ doi:10.1107/S1600536813023167 ]

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