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Volume 69 
Part 5 
Page m283  
May 2013  

Received 9 April 2013
Accepted 17 April 2013
Online 20 April 2013

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.007 Å
R = 0.040
wR = 0.085
Data-to-parameter ratio = 12.5
Details
Open access

catena-Poly[[tetraaquacadmium]-[mu]-5,5'-(1,4-phenylene)di(tetrazol-2-ido)-[kappa]2N2:N2']

aSchool of Chemistry & Material Science, Shanxi Normal University, Linfen 041004, People's Republic of China
Correspondence e-mail: dangqq820116@yahoo.cn

In the title compound, [Cd(C8H4N8)(H2O)4]n, 5,5'-(1,4-phenylene)di(tetrazol-2-ide) (L) ligands bridge CdII atoms into polymeric chains along [201]. The CdII atom is situated on an inversion centre and is coordinated by two N atoms from two L ligands and by four water O atoms in a distorted octahedral geometry. In the L ligand, the benzene ring resides on an inversion centre and the tetrazole rings are twisted from its plane by 22.3 (1)°. An extensive hydrogen-bonding network formed by classical O-H...N and O-H...O interactions consolidates the crystal packing, linking the poymeric chains into a three-dimensional structure.

Related literature

For background to coordination frameworks, see: Yaghi et al. (2003[Yaghi, O. M., O'Keeffe, M., Ockwig, N. W., Chae, H. K., Eddaoudi, M. & Kim, J. (2003). Nature, 423, 705-714.]); Kitagawa et al. (2004[Kitagawa, S., Kitaura, R. & Noro, S. I. (2004). Angew. Chem. Int. Ed. 43, 2334-2375.]); Ockwig et al. (2005[Ockwig, N. W., Delgado-Friedrichs, O., O'Keeffe, M. & Yaghi, O. M. (2005). Acc. Chem. Res. 38, 176-182.]). For details of the synthesis of 1,4-bis(tetrazole-5-yl)benzene, see: Tao et al. (2004[Tao, J., Ma, Z. J., Huang, R. B. & Zheng, L. S. (2004). Inorg. Chem. 43, 6133-6135.]). For the crystal structures of coordination polymers containing the 1,4-bis(tetrazole-5-yl)benzene ligand, see: Dinca et al. (2006[Dinca, M., Yu, A. F. & Long, J. R. (2006). J. Am. Chem. Soc. 128, 8904-8913.]); Ouellette et al. (2009[Ouellette, W., Prosvirin, A. V., Whitenack, K., Dunbar, K. R. & Zubieta, J. (2009). Angew. Chem. Int. Ed. 48, 2140-2143.]); Liu et al. (2012[Liu, W. T., Li, J. Y., Ni, Z. P., Bao, X., Ou, Y. C., Leng, J. D., Liu, J. L. & Tong, M. L. (2012). Cryst. Growth Des. 12, 1482-1488.]).

[Scheme 1]

Experimental

Crystal data
  • [Cd(C8H4N8)(H2O)4]

  • Mr = 396.66

  • Monoclinic, P 21 /n

  • a = 5.3188 (4) Å

  • b = 11.1525 (14) Å

  • c = 12.0279 (8) Å

  • [beta] = 101.256 (7)°

  • V = 699.75 (11) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 1.59 mm-1

  • T = 293 K

  • 0.25 × 0.20 × 0.15 mm

Data collection
  • Agilent Xcalibur (Eos, Gemini) diffractometer

  • Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2012[Agilent (2012). CrysAlis PRO and CrysAlis RED. Agilent Technologies Ltd, Yarnton, England.]) Tmin = 0.692, Tmax = 0.796

  • 2351 measured reflections

  • 1237 independent reflections

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

  • Rint = 0.033

Refinement
  • R[F2 > 2[sigma](F2)] = 0.040

  • wR(F2) = 0.085

  • S = 1.05

  • 1237 reflections

  • 99 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.62 e Å-3

  • [Delta][rho]min = -0.53 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O1-H1B...N1i 0.86 1.93 2.779 (5) 167
O1-H1A...N4ii 0.86 1.99 2.836 (6) 166
O2-H2A...N3iii 0.85 2.49 3.121 (6) 131
O2-H2B...O1iv 0.85 2.39 3.035 (6) 133
Symmetry codes: (i) x+1, y, z; (ii) [-x+{\script{1\over 2}}, y+{\script{1\over 2}}, -z+{\script{1\over 2}}]; (iii) -x+1, -y+1, -z+1; (iv) x-1, y, z.

Data collection: CrysAlis PRO (Agilent, 2012[Agilent (2012). CrysAlis PRO and CrysAlis RED. Agilent Technologies Ltd, Yarnton, England.]); cell refinement: CrysAlis PRO; data reduction: CrysAlis PRO; 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: DIAMOND (Brandenburg & Putz, 2006[Brandenburg, K. & Putz, H. (2006). DIAMOND. Crystal Impact, Bonn, Germany.]); software used to prepare material for publication: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]).


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: CV5403 ).


Acknowledgements

The author thank the Shanxi Province Science Foundation for Youths (grant No. 2012021008-2), the National Natural Science Foundation of China (grant No. 21101102) and the National Science Fund for Distinguished Young Scholars (grant No. 20925101).

References

Agilent (2012). CrysAlis PRO and CrysAlis RED. Agilent Technologies Ltd, Yarnton, England.
Brandenburg, K. & Putz, H. (2006). DIAMOND. Crystal Impact, Bonn, Germany.
Dinca, M., Yu, A. F. & Long, J. R. (2006). J. Am. Chem. Soc. 128, 8904-8913.  [ISI] [PubMed] [ChemPort]
Kitagawa, S., Kitaura, R. & Noro, S. I. (2004). Angew. Chem. Int. Ed. 43, 2334-2375.  [ISI] [CrossRef] [ChemPort]
Liu, W. T., Li, J. Y., Ni, Z. P., Bao, X., Ou, Y. C., Leng, J. D., Liu, J. L. & Tong, M. L. (2012). Cryst. Growth Des. 12, 1482-1488.  [CSD] [CrossRef]
Ockwig, N. W., Delgado-Friedrichs, O., O'Keeffe, M. & Yaghi, O. M. (2005). Acc. Chem. Res. 38, 176-182.  [ISI] [CrossRef] [PubMed] [ChemPort]
Ouellette, W., Prosvirin, A. V., Whitenack, K., Dunbar, K. R. & Zubieta, J. (2009). Angew. Chem. Int. Ed. 48, 2140-2143.  [ISI] [CSD] [CrossRef] [ChemPort]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [ChemPort] [details]
Tao, J., Ma, Z. J., Huang, R. B. & Zheng, L. S. (2004). Inorg. Chem. 43, 6133-6135.  [ISI] [CSD] [CrossRef] [PubMed] [ChemPort]
Yaghi, O. M., O'Keeffe, M., Ockwig, N. W., Chae, H. K., Eddaoudi, M. & Kim, J. (2003). Nature, 423, 705-714.  [ISI] [CrossRef] [PubMed] [ChemPort]


Acta Cryst (2013). E69, m283  [ doi:10.1107/S1600536813010441 ]

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