[Journal logo]

Volume 69 
Part 12 
Pages m643-m644  
December 2013  

Received 16 October 2013
Accepted 3 November 2013
Online 9 November 2013

Key indicators
Single-crystal X-ray study
T = 100 K
Mean [sigma](C-C) = 0.002 Å
R = 0.034
wR = 0.086
Data-to-parameter ratio = 35.0
Details
Open access

Hexa-[mu]-acetato-1:2[kappa]4O,O';1:2[kappa]2O:O;2:3[kappa]4O,O';2:3[kappa]2O:O-bis­(4,4'-dimethyl-2,2'-bi­pyridine)-1[kappa]2N,N';3[kappa]2N,N'-2-calcium-1,3-dizinc

aDepartment of Chemistry and Biochemistry, Jackson State University, Jackson, MS 39217, USA, and bDepartment of Chemistry, Louisiana State University, Baton Rouge, LA 70803, USA
Correspondence e-mail: alamgir.hossain@jsums.edu

In the centrosymmetric trinuclear ZnII...CaII...ZnII title complex, [CaZn2(CH3COO)6(C12H12N2)2], the CaII ion lies on an inversion centre and is octa­hedrally coordinated by six acetate O atoms. The ZnII ion is coordinated by two N atoms from a bidentate di­methyl­bipyridine ligand and three O atoms from acetate ligands bridging to the CaII ion, leading to a distorted square-pyramidal coordination sphere. The Zn...Ca distance is 3.4668 (5) Å.

Related literature

For a review of the coordination chemistry of metal carboxyl­ates, see: Rao et al. (2004[Rao, C. N. R., Natarajan, S. & Vaidhyanathan, R. (2004). Angew. Chem. Int. Ed. 43, 1466-1496.]). For applications of metal complexes in anion binding, see: Saeed et al. (2010[Saeed, M. A., Powell, D. R. & Hossain, M. A. (2010). Tetrahedron Lett. 51, 4904-4907.]); Mendy et al. (2010[Mendy, J. S., Saeed, M. A., Fronczek, F. R., Powell, D. R. & Hossain, M. A. (2010). Inorg. Chem. 49, 7223-7225.]). For multimetallic complexes involving azide, cyanide, isocyanate, isothiocyanate, hydroxide, oxide and carboxylate anions, see: Herold & Lippard (1997[Herold, S. & Lippard, S. J. (1997). Inorg. Chem. 36, 50-58.]). For coordin­ation modes of carboxyl­ate ions acting as bidentate ligands in metalloenzymes, see: Voegtli et al. (2000[Voegtli, W. C., Khidekel, N., Baldwin, J., Ley, B. A., Bollinger, J. M. & Rosenzweig, A. C. (2000). J. Am. Chem. Soc. 122, 3255-3261.]). For details of the synthesis, see: Hossain et al. (2010[Hossain, M. A., Saeed, M. A., Grynova, G., Powell, D. R. & Leszczynski, J. (2010). CrystEngComm, 12, 4042-4044.]).

[Scheme 1]

Experimental

Crystal data
  • [CaZn2(C2H3O2)6(C12H12N2)2]

  • Mr = 893.56

  • Triclinic, [P \overline 1]

  • a = 8.3356 (10) Å

  • b = 8.841 (1) Å

  • c = 13.696 (2) Å

  • [alpha] = 74.103 (7)°

  • [beta] = 83.263 (6)°

  • [gamma] = 83.560 (7)°

  • V = 960.6 (2) Å3

  • Z = 1

  • Mo K[alpha] radiation

  • [mu] = 1.45 mm-1

  • T = 100 K

  • 0.34 × 0.32 × 0.27 mm

Data collection
  • Nonius KappaCCD diffractometer

  • Absorption correction: multi-scan (SCALEPACK; Otwinowski & Minor, 1997[Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular Crystallography, Part A, edited by C. W. Carter Jr & R. M. Sweet, pp. 307-326. New York: Academic Press.]) Tmin = 0.639, Tmax = 0.699

  • 16096 measured reflections

  • 8962 independent reflections

  • 7497 reflections with I > 2[sigma](I)

  • Rint = 0.025

Refinement
  • R[F2 > 2[sigma](F2)] = 0.034

  • wR(F2) = 0.086

  • S = 1.05

  • 8962 reflections

  • 256 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.65 e Å-3

  • [Delta][rho]min = -0.78 e Å-3

Data collection: COLLECT (Nonius, 2000[Nonius (2000). COLLECT. Nonius BV, Delft, The Netherlands.]); cell refinement: SCALEPACK (Otwinowski & Minor, 1997[Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular Crystallography, Part A, edited by C. W. Carter Jr & R. M. Sweet, pp. 307-326. New York: Academic Press.]); data reduction: DENZO (Otwinowski & Minor, 1997[Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular Crystallography, Part A, edited by C. W. Carter Jr & R. M. Sweet, pp. 307-326. New York: Academic Press.]) and SCALEPACK; program(s) used to solve structure: SIR97 (Altomare et al., 1999[Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G. & Spagna, R. (1999). J. Appl. Cryst. 32, 115-119.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); 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: SHELXL97.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: FJ2647 ).


Acknowledgements

The National Science Foundation is acknowledged for a CAREER award (CHE-1056927) to MAH. The NMR core facility at Jackson State University is supported by the National Institutes of Health (G12RR013459). Purchase of the diffractometer was made possible by grant No. LEQSF (1999-2000)-ENH-TR-13, administered by the Louisiana Board of Regents.

References

Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G. & Spagna, R. (1999). J. Appl. Cryst. 32, 115-119.  [Web of Science] [CrossRef] [ChemPort] [IUCr Journals]
Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.  [Web of Science] [CrossRef] [ChemPort] [IUCr Journals]
Herold, S. & Lippard, S. J. (1997). Inorg. Chem. 36, 50-58.  [CSD] [CrossRef] [ChemPort] [Web of Science]
Hossain, M. A., Saeed, M. A., Grynova, G., Powell, D. R. & Leszczynski, J. (2010). CrystEngComm, 12, 4042-4044.  [Web of Science] [CSD] [CrossRef] [ChemPort]
Mendy, J. S., Saeed, M. A., Fronczek, F. R., Powell, D. R. & Hossain, M. A. (2010). Inorg. Chem. 49, 7223-7225.  [Web of Science] [CSD] [CrossRef] [ChemPort] [PubMed]
Nonius (2000). COLLECT. Nonius BV, Delft, The Netherlands.
Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular Crystallography, Part A, edited by C. W. Carter Jr & R. M. Sweet, pp. 307-326. New York: Academic Press.
Rao, C. N. R., Natarajan, S. & Vaidhyanathan, R. (2004). Angew. Chem. Int. Ed. 43, 1466-1496.  [Web of Science] [CrossRef] [ChemPort]
Saeed, M. A., Powell, D. R. & Hossain, M. A. (2010). Tetrahedron Lett. 51, 4904-4907.  [Web of Science] [CSD] [CrossRef] [ChemPort] [PubMed]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [ChemPort] [IUCr Journals]
Voegtli, W. C., Khidekel, N., Baldwin, J., Ley, B. A., Bollinger, J. M. & Rosenzweig, A. C. (2000). J. Am. Chem. Soc. 122, 3255-3261.  [Web of Science] [CrossRef] [ChemPort]


Acta Cryst (2013). E69, m643-m644   [ doi:10.1107/S1600536813030122 ]

This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.