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Volume 68 
Part 11 
Pages m1369-m1370  
November 2012  

Received 27 September 2012
Accepted 7 October 2012
Online 20 October 2012

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.003 Å
R = 0.044
wR = 0.147
Data-to-parameter ratio = 18.5
Details
Open access

catena-Poly[[tetraaqua-[mu]-aqua-bis([mu]4-pyrimidine-2-carboxylato)tetralithium] dichloride]

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

The asymmetric unit of the title compound, [Li4(C5H3N2O2)2(H2O)5]Cl2, contains two LiI cations, one with a distorted trigonal-bipyramidal and the other with a distorted tetrahedral coordination geometry. Two symmetry-related asymmetric units constitute a building block of the structure, in which both ligand carboxylate O atoms are bidentate and bridge the metal ions, forming a divalent cation. Charge balance is maintained by two chloride anions. The building blocks, bridged by LiI cations, form cationic ribbons with chloride anions in the space between them. The ribbons propagate in [010] and are held together by a network of weak O-H...O hydrogen bonds which operate in the space between adjacent ribbons.

Related literature

For the structure of a Li complex with pyrimidine-2-carboxylate and nitrate ligands, see: Starosta & Leciejewicz (2011[Starosta, W. & Leciejewicz, J. (2011). Acta Cryst. E67, m818.]). The structure of a LiI complex with pyrimidine-4-carboxylate and water ligands was reported recently by Starosta & Leciejewicz (2012[Starosta, W. & Leciejewicz, J. (2012). Acta Cryst. E68, m1065-m1066.]).

[Scheme 1]

Experimental

Crystal data
  • [Li4(C5H3N2O2)2(H2O)5]Cl2

  • Mr = 434.93

  • Monoclinic, C 2/c

  • a = 22.084 (4) Å

  • b = 8.0773 (16) Å

  • c = 10.814 (2) Å

  • [beta] = 94.08 (3)°

  • V = 1924.1 (7) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 0.39 mm-1

  • T = 293 K

  • 0.37 × 0.24 × 0.18 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 = 0.917, Tmax = 0.935

  • 2964 measured reflections

  • 2819 independent reflections

  • 1781 reflections with I > 2[sigma](I)

  • Rint = 0.029

  • 3 standard reflections every 200 reflections intensity decay: 2.3%

Refinement
  • R[F2 > 2[sigma](F2)] = 0.044

  • wR(F2) = 0.147

  • S = 1.02

  • 2819 reflections

  • 152 parameters

  • 4 restraints

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

  • [Delta][rho]max = 0.51 e Å-3

  • [Delta][rho]min = -0.36 e Å-3

Table 1
Selected bond lengths (Å)

Li1-O1 2.069 (3)
Li1-N1 2.175 (4)
Li1-O3 1.987 (4)
Li1-O2i 2.029 (4)
Li1-N3i 2.221 (4)
Li2-O21 2.140 (6)
Li2-O22 1.915 (4)
Li2-O2ii 1.968 (4)
Li2-O1 1.993 (4)
Symmetry codes: (i) [x, -y+2, z+{\script{1\over 2}}]; (ii) [-x, y, -z+{\script{1\over 2}}].

Table 2
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O22-H222...O3 0.89 (2) 2.16 (3) 2.841 (3) 133 (3)
O22-H221...Cl1iii 0.87 (2) 2.36 (2) 3.212 (2) 167 (3)
O3-H31...Cl1 0.83 (4) 2.35 (4) 3.1381 (19) 158 (3)
O3-H32...Cl1iv 0.86 (4) 2.29 (4) 3.1429 (19) 168 (4)
O21-H211...Cl1v 0.84 (3) 2.45 (3) 3.288 (2) 175 (3)
Symmetry codes: (iii) [-x, y, -z+{\script{3\over 2}}]; (iv) [x, -y+1, z-{\script{1\over 2}}]; (v) -x, -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: QM2084 ).


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] [details]
Starosta, W. & Leciejewicz, J. (2011). Acta Cryst. E67, m818.  [CSD] [CrossRef] [details]
Starosta, W. & Leciejewicz, J. (2012). Acta Cryst. E68, m1065-m1066.  [CSD] [CrossRef] [details]


Acta Cryst (2012). E68, m1369-m1370   [ doi:10.1107/S1600536812041955 ]

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