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Volume 67 
Part 7 
Pages m826-m827  
July 2011  

Received 9 May 2011
Accepted 20 May 2011
Online 4 June 2011

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Key indicators
Single-crystal X-ray study
T = 298 K
Mean [sigma](C-C) = 0.006 Å
Disorder in solvent or counterion
R = 0.030
wR = 0.071
Data-to-parameter ratio = 11.7
Details
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Poly[[(1,10-phenanthroline){[mu]3-2,2',2''-[1,3,5-triazine-2,4,6-triyltris(sulfanediyl)]triacetato}cadmium] 0.42-hydrate]

Chun-Jing Chi,a Yan-Qiang Peng,a Su-Yuan Zenga and De-Zhi Suna*

aCollege of Chemistry and Chemical Engineering, Liaocheng University, Shandong 252059, People's Republic of China
Correspondence e-mail: sundezhi@lcu.edu.cn

The asymmetric unit of the title complex, {[Cd(C9H7N3O6S3)(C12H8N2)]·0.42H2O}n, contains a CdII atom, one doubly deprotonated 2,2',2''-[1,3,5-triazine-2,4,6-triyltris(sulfanediyl)]triacetic acid ligand (HTTTA2-), a 1,10-phenanthroline (phen) ligand and a fractionally occupied water molecule [site occupancy = 0.421 (15)]. The CdII atom is six-coordinated within a distorted octahedral coordination geometry. Six coordination arises from four O atoms derived from three different HTTTA2- ligands, and two N atoms of the chelating phen molecule. The incompletely deprotonated triazine ligand adopts a [mu]3-[eta]1:[eta]1:[eta]2 coordination mode, resulting in the formation of chains along the c axis based on Cd2O2 dimeric units. Adjacent chains are stacked through [pi]-[pi] stacking [3.533 (2) Å between phen and triazine rings] and C-H...O interactions, forming supramolecular sheets in the ab plane. Intra-and intermolecular O-H...O hydrogen bonds are also observed.

Related literature

For background to metal-organic frameworks, see: Rao et al. (2004[Rao, C. N. R., Natarajan, S. & Vaidhyanathan, R. (2004). Angew. Chem. Int. Ed. 43, 1466-1496.]); Rowsell & Yaghi (2005[Rowsell, J. L. C. & Yaghi, O. M. (2005). Angew. Chem. Int. Ed. 44, 4670-4679.]); Wu et al. (2009[Wu, S., Ma, L., Long, L., Zheng, L. & Lin, W. (2009). Inorg. Chem. 48, 2436-2442.]). For similar structures, see: Lu et al. (2010[Lu, Q., Wang, D. & Wang, S. (2010). Acta Cryst. C66, m351-m354.]); Wang et al. (2007[Wang, S. N., Sun, R., Wang, X. S., Li, Y. Z., Pan, Y., Bai, J. F., Scheer, M. & You, X. Z. (2007). CrystEngComm, 9, 1051-1061.]).

[Scheme 1]

Experimental

Crystal data

  • [Cd(C9H7N3O6S3)(C12H8N2)]·0.42H2O

  • Mr = 649.53

  • Triclinic, [P \overline 1]

  • a = 10.618 (2) Å

  • b = 10.987 (2) Å

  • c = 12.601 (2) Å

  • [alpha] = 95.815 (3)°

  • [beta] = 114.197 (2)°

  • [gamma] = 113.909 (2)°

  • V = 1161.1 (4) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 1.26 mm-1

  • T = 298 K

  • 0.30 × 0.28 × 0.26 mm
Data collection

  • Bruker APEX CCD area-detector diffractometer

  • Absorption correction: multi-scan (SADABS; Sheldrick, 1996[Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.]) Tmin = 0.691, Tmax = 0.720

  • 6114 measured reflections

  • 4024 independent reflections

  • 3322 reflections with I > 2[sigma](I)

  • Rint = 0.018
Refinement

  • R[F2 > 2[sigma](F2)] = 0.030

  • wR(F2) = 0.071

  • S = 1.07

  • 4024 reflections

  • 343 parameters

  • 3 restraints

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

  • [Delta][rho]max = 0.44 e Å-3

  • [Delta][rho]min = -0.47 e Å-3

Table 1
Selected bond lengths (Å)

Cd1-O1 2.447 (2)
Cd1-O1i 2.274 (2)
Cd1-O4i 2.490 (3)
Cd1-O5ii 2.295 (2)
Cd1-N4 2.331 (3)
Cd1-N5 2.320 (3)
Symmetry codes: (i) -x+1, -y+2, -z+2; (ii) -x+1, -y+1, -z+2.

Table 2
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O3-H3...O6iii 0.82 1.68 2.439 (4) 154
O7-H71...O2iv 0.75 (2) 2.35 (12) 2.984 (11) 142 (18)
C15-H15...O2v 0.93 2.50 3.294 (6) 143
C17-H17...O2v 0.93 2.57 3.353 (6) 142
Symmetry codes: (iii) x, y+1, z; (iv) -x+2, -y+2, -z+2; (v) x-1, y-1, z.

Data collection: SMART (Bruker, 2000[Bruker (2000). SMART and SAINT-Plus. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT-Plus (Bruker, 2000[Bruker (2000). SMART and SAINT-Plus. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT-Plus; 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: TK2743 ).

Acknowledgements

This project was supported by the Foundation of Shandong Natural Science (grant No. ZR2010BL020).

References

Bruker (2000). SMART and SAINT-Plus. Bruker AXS Inc., Madison, Wisconsin, USA.
Lu, Q., Wang, D. & Wang, S. (2010). Acta Cryst. C66, m351-m354.  [CrossRef] [details]
Rao, C. N. R., Natarajan, S. & Vaidhyanathan, R. (2004). Angew. Chem. Int. Ed. 43, 1466-1496.  [ISI] [CrossRef] [ChemPort]
Rowsell, J. L. C. & Yaghi, O. M. (2005). Angew. Chem. Int. Ed. 44, 4670-4679.  [ISI] [CrossRef] [ChemPort]
Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Wang, S. N., Sun, R., Wang, X. S., Li, Y. Z., Pan, Y., Bai, J. F., Scheer, M. & You, X. Z. (2007). CrystEngComm, 9, 1051-1061.  [ISI] [CSD] [CrossRef]
Wu, S., Ma, L., Long, L., Zheng, L. & Lin, W. (2009). Inorg. Chem. 48, 2436-2442.  [ISI] [PubMed] [ChemPort]

Acta Cryst (2011). E67, m826-m827   [ doi:10.1107/S1600536811019210 ]

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