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Volume 69 
Part 11 
Pages m593-m594  
November 2013  

Received 10 September 2013
Accepted 24 September 2013
Online 12 October 2013

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.002 Å
Disorder in main residue
R = 0.048
wR = 0.139
Data-to-parameter ratio = 14.5
Details
Open access

catena-Poly[[di­aqua­bis­([mu]3-5-carboxyl­ato-1H-pyrazole-3-carb­oxy­lic acid-[kappa]3O3:O3;O5)dilithium(I)] monohydrate]

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

The basic structural unit of the title polymeric ribbon, {[Li2(C5H3N2O2)2(H2O)2]·H2O}n, is a centrosymmetric dinuclear complex in which the two LiI ions are bridged by two carboxyl­ato O atoms, to generate a centrosymmetric Li2O2 core. These are connected into a chain along [01-1] by carboxylic acid-carbonyl-O bonds. The tetra­hedral coordination of the LiI cation is completed by an aqua ligand. The carboxylic acid is involved in an intra-ribbon hydrogen bond. A solvate water molecule showing positional (50:50) disorder is observed. Polymeric ribbons along [01-1] are connected by O-H...O, N-H...O and O-H...N hydrogen bonds into a three-dimensional architecture.

Related literature

For the structure of the pyrazole-3,5-di­carb­oxy­lic acid hydrate, see: Ching et al. (2000[Ching, N., Pan, L., Huang, X. & Li, J. (2000). Acta Cryst. C56, 1124-1125.]).

[Scheme 1]

Experimental

Crystal data
  • [Li2(C5H3N2O2)2(H2O)2]·H2O

  • Mr = 378.12

  • Triclinic, [P \overline 1]

  • a = 7.2610 (15) Å

  • b = 7.5835 (15) Å

  • c = 8.5751 (17) Å

  • [alpha] = 68.38 (3)°

  • [beta] = 89.07 (3)°

  • [gamma] = 63.66 (3)°

  • V = 387.19 (13) Å3

  • Z = 1

  • Mo K[alpha] radiation

  • [mu] = 0.15 mm-1

  • T = 293 K

  • 0.32 × 0.19 × 0.15 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 = 0.963, Tmax = 0.983

  • 2319 measured reflections

  • 2139 independent reflections

  • 1631 reflections with I > 2[sigma](I)

  • Rint = 0.051

  • 3 standard reflections every 200 reflections intensity decay: 3.2%

Refinement
  • R[F2 > 2[sigma](F2)] = 0.048

  • wR(F2) = 0.139

  • S = 1.04

  • 2139 reflections

  • 148 parameters

  • 4 restraints

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

  • [Delta][rho]max = 0.36 e Å-3

  • [Delta][rho]min = -0.43 e Å-3

Table 1
Selected bond lengths (Å)

Li1-O1 1.948 (3)
Li1-O4i 1.910 (3)
Li1-O1ii 1.930 (3)
Li1-O5 1.981 (3)
Symmetry codes: (i) x, y-1, z+1; (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-H3...O2iii 0.82 1.73 2.5159 (16) 160
N1-H1...O5iv 0.84 (2) 2.02 (2) 2.8233 (17) 161 (2)
O5-H52...O6 0.89 (3) 1.94 (3) 2.749 (3) 150 (3)
O5-H52...O6v 0.89 (3) 2.01 (3) 2.851 (3) 157 (3)
O5-H51...N2vi 0.93 (3) 1.89 (3) 2.810 (2) 169 (3)
O5-H51...O3vi 0.93 (3) 2.60 (3) 3.1235 (16) 116 (2)
O6-H62...O2iv 0.87 (2) 2.03 (3) 2.886 (3) 167 (7)
Symmetry codes: (iii) x, y+1, z-1; (iv) -x, -y+1, -z+1; (v) -x+1, -y+1, -z+1; (vi) x+1, y-1, z+1.

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: KP2459 ).


References

Ching, N., Pan, L., Huang, X. & Li, J. (2000). Acta Cryst. C56, 1124-1125.  [CSD] [CrossRef] [IUCr Journals]
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] [IUCr Journals]


Acta Cryst (2013). E69, m593-m594   [ doi:10.1107/S1600536813026408 ]

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