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Volume 69 
Part 8 
Page m438  
August 2013  

Received 25 June 2013
Accepted 2 July 2013
Online 6 July 2013

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.003 Å
R = 0.042
wR = 0.119
Data-to-parameter ratio = 8.7
Details
Open access

Triaqua(pyrazole-4-carboxylato-[kappa]N1)lithium

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

In the monomeric title complex, [Li(C4H3N2O2)(H2O)3], the Li+ cation is coordinated by a pyrazole N atom and three water molecules in a distorted tetrahedral geometry. The carboxylate group is deprotonated. The complex molecules are involved in O-H...O and N-H...O hydrogen bonding, forming layers stacked along the b axis.

Related literature

For the structure of pyrazole-4-carboxylic acid, see: Foces-Foces et al. (2001[Foces-Foces, G., Echevarria, A., Jagerovic, N., Alkorta, I., Elguero, L., Langer, U., Klein, O., Minguet-Banvehi, M. & Limbach, H.-H. (2001). J. Am. Chem. Soc. 123, 7898-7906.]).

[Scheme 1]

Experimental

Crystal data
  • [Li(C4H3N2O2)(H2O)3]

  • Mr = 172.07

  • Orthorhombic, P n a 21

  • a = 7.2817 (15) Å

  • b = 6.9635 (14) Å

  • c = 15.186 (3) Å

  • V = 770.0 (3) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 0.13 mm-1

  • T = 293 K

  • 0.25 × 0.18 × 0.12 mm

Data collection
  • Kuma KM4 four-circle diffractometer

  • Absorption correction: analytical (CrysAlis RED; Oxford Diffraction, 2008[Oxford Diffraction (2008). CrysAlis RED. Oxford Diffraction Ltd., Yarnton, England.]) Tmin = 0.967, Tmax = 0.983

  • 1161 measured reflections

  • 1161 independent reflections

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

  • 3 standard reflections every 200 reflections intensity decay: 5.9%

Refinement
  • R[F2 > 2[sigma](F2)] = 0.042

  • wR(F2) = 0.119

  • S = 1.01

  • 1161 reflections

  • 133 parameters

  • 7 restraints

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

  • [Delta][rho]max = 0.34 e Å-3

  • [Delta][rho]min = -0.44 e Å-3

Table 1
Selected bond lengths (Å)

Li1-N2 2.053 (5)
Li1-O3 1.905 (5)
Li1-O5 1.909 (4)
Li1-O4 1.960 (5)

Table 2
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O3-H32...O1i 0.84 (2) 1.87 (3) 2.666 (3) 159 (4)
O4-H41...O2ii 0.81 (2) 1.88 (2) 2.684 (2) 171 (4)
O5-H52...O2iii 0.80 (2) 2.04 (3) 2.813 (3) 163 (5)
O4-H42...O2iv 0.84 (2) 1.94 (2) 2.770 (3) 174 (4)
O3-H31...O4v 0.82 (2) 2.05 (3) 2.820 (3) 156 (4)
O5-H51...O3vi 0.83 (2) 1.98 (2) 2.804 (3) 172 (4)
N1-H1...O1i 0.86 1.96 2.776 (3) 159
Symmetry codes: (i) x-1, y, z; (ii) [-x+1, -y+1, z-{\script{1\over 2}}]; (iii) [-x+{\script{1\over 2}}, y-{\script{1\over 2}}, z-{\script{1\over 2}}]; (iv) [-x+{\script{1\over 2}}, y+{\script{1\over 2}}, z-{\script{1\over 2}}]; (v) [x-{\script{1\over 2}}, -y+{\script{3\over 2}}, z]; (vi) [x+{\script{1\over 2}}, -y+{\script{1\over 2}}, 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: KP2455 ).


References

Foces-Foces, G., Echevarria, A., Jagerovic, N., Alkorta, I., Elguero, L., Langer, U., Klein, O., Minguet-Banvehi, M. & Limbach, H.-H. (2001). J. Am. Chem. Soc. 123, 7898-7906.  [Web of Science] [PubMed] [ChemPort]
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, m438  [ doi:10.1107/S160053681301831X ]

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