catena-Poly[[diaqua­(1,2,3-benzothia­diazole-7-carboxyl­ato-κO)copper(II)]-μ-1,2,3-benzothia­diazole-7-carboxyl­ato-κ2N2:O]

Zhang, G.-Y.; Zhang, X.; Xu, H.-Z.

doi:10.1107/S1600536809032036

Volume 65
Part 10
Pages m1181-m1182
October 2009

Received 12 July 2009
Accepted 13 August 2009
Online 9 September 2009

Key indicators
Single-crystal X-ray study
T = 294 K
Mean (C-C) = 0.005 Å
R = 0.036
wR = 0.083
Data-to-parameter ratio = 12.7
Details

catena-Poly[[diaqua(1,2,3-benzothiadiazole-7-carboxylato-O)copper(II)]--1,2,3-benzothiadiazole-7-carboxylato-²N²:O]

Guo-Ying Zhang,^a ^* Xin Zhang ^a and Hai-Zhen Xu ^a

^aCollege of Chemistry and Life Science, Tianjin Normal University, Tianjin 300074, People's Republic of China
Correspondence e-mail: hsxyzgy@mail.tjnu.edu.cn

In the polymeric title complex, [Cu(C₇H₃N₂O₂S)₂(H₂O)₂]_n, the Cu^II centre is surrounded by three 1,2,3-benzothiadiazole-7-carboxylate and two water molecules. A 1,2,3-benzothiadiazole-7-carboxylate ligand bridges two Cu^II centres, with a CuCu distance of 9.006 (2) Å. The four O atoms in the equatorial planes around each Cu^II centre form a distorted square-planar arrangement, while the distorted square-pyramidal coordination is completed by the symmetry-related N atoms of the bridging 1,2,3-benzothiadiazole-7-carboxylate ligands. In the crystal structure, intermolecular O-HO and O-HN hydrogen bonds link the molecules into a three-dimensional supramolecular network.

Related literature

For general background, see: Addison et al. (1984); Hou et al. (2004); Lan et al. (2009); Wang et al. (2008). For related structures, see: Batzel & Boese (1981); Fan et al. (2005); Lukashuk et al. (2007); Qin et al. (2009); Richardson & Steel (2002); Walter & Beat (1997).

Experimental

Crystal data

[Cu(C₇H₃N₂O₂S)₂(H₂O)₂]
M_r = 457.95
Triclinic, $[P \overline 1]$
a = 9.0061 (18) Å
b = 9.4989 (19) Å
c = 11.274 (2) Å
= 86.62 (3)°
= 70.00 (3)°
= 76.69 (3)°
V = 881.8 (4) Å³
Z = 2
Mo K radiation
= 1.52 mm^-1
T = 294 K
0.28 × 0.26 × 0.24 mm

Data collection

Rigaku R-AXIS RAPID-S diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 1998) T_min = 0.676, T_max = 0.712
7632 measured reflections
3089 independent reflections
2767 reflections with I > 2(I)
R_int = 0.027

Refinement

R[F² > 2(F²)] = 0.036
wR(F²) = 0.083
S = 1.08
3089 reflections
244 parameters
H-atom parameters constrained
_max = 0.72 e Å^-3
_min = -0.70 e Å^-3

Table 1
Selected geometric parameters (Å, °)

Cu1-O4ⁱ	1.9405 (19)
Cu1-O1	1.945 (2)
Cu1-O1W	1.991 (2)
Cu1-O2W	1.980 (2)
Cu1-N4	2.311 (2)
Symmetry code: (i) x-1, y, z.

Table 2
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
O1w-H1wAN3ⁱⁱ	0.85	2.02	2.859 (4)	169
O1w-H1wBN1ⁱⁱⁱ	0.85	2.12	2.957 (4)	170
O2w-H2wAO3^iv	0.85	1.84	2.680 (3)	172
O2w-H2wBO2^v	0.85	1.84	2.684 (3)	172
Symmetry codes: (ii) -x, -y+1, -z+1; (iii) -x, -y, -z+2; (iv) -x+1, -y, -z+1; (v) -x, -y, -z+1.

Data collection: CrystalClear (Rigaku/MSC, 2005); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL.

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: HK2737 ).

Acknowledgements

We are grateful for financial support from the Program for Excellent Introduced Talents of Tianjin Normal University (grant No. 5RL052).

References

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