Poly[μ2-aqua-bis­[μ4-2-(1H-1,2,3-benzotriazol-1-yl)acetato]­dipotassium]

Liu, Q.

doi:10.1107/S1600536812008963

Volume 68
Part 4
Page m379
April 2012

Received 19 February 2012
Accepted 29 February 2012
Online 7 March 2012

Key indicators
Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.008 Å
R = 0.069
wR = 0.135
Data-to-parameter ratio = 15.7
Details

Poly[₂-aqua-bis[₄-2-(1H-1,2,3-benzotriazol-1-yl)acetato]dipotassium]

Qiong Liu ^a ^*

^aDepartment of Environment Engineering and Chemistry, Luoyang Institute of Science and Technology, 471023 Luoyang, People's Republic of China
Correspondence e-mail: shujianrufeng@yahoo.com.cn

In the title compound, [K₂(C₈H₆N₃O₂)₂(H₂O)]_n, each K⁺ ion is seven-coordinated by one O atom from a bridging water molecule, five carboxylate O atoms and one N atom from a benzotriazole group, forming a distorted mono-capped octahedral geometry. In the crystal, the carboxylate groups act as bridging ligands, forming a two-dimensional polymer parallel to (001). The aqua ligand, which lies on a twofold rotation axis, forms intermolecular O-HO hydrogen bonds within these layers.

Related literature

For background and the synthesis, see: Hu et al. (2008).

Experimental

Crystal data

[K₂(C₈H₆N₃O₂)₂(H₂O)]
M_r = 448.53
Monoclinic, C 2
a = 12.159 (2) Å
b = 4.5893 (9) Å
c = 17.666 (4) Å
= 104.98 (3)°
V = 952.2 (3) Å³
Z = 2
Mo K radiation
= 0.54 mm^-1
T = 296 K
0.30 × 0.20 × 0.12 mm

Data collection

Bruker SMART CCD area-detector diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) T_min = 0.878, T_max = 0.937
4827 measured reflections
2140 independent reflections
1508 reflections with I > 2(I)
R_int = 0.053

Refinement

R[F² > 2(F²)] = 0.069
wR(F²) = 0.135
S = 1.05
2140 reflections
136 parameters
H atoms treated by a mixture of independent and constrained refinement
_max = 0.46 e Å^-3
_min = -0.24 e Å^-3
Absolute structure: Flack (1983), 925 Friedel pairs
Flack parameter: -0.02 (9)

Table 1
Selected bond lengths (Å)

K1-O2ⁱ	2.718 (4)
K1-O3	2.760 (3)
K1-O2ⁱⁱ	2.829 (3)
K1-O2ⁱⁱⁱ	2.835 (4)
K1-O1	2.872 (4)
K1-N2	2.934 (4)
K1-O1ⁱⁱ	3.287 (3)
Symmetry codes: (i) $[x+{\script{1\over 2}}, y+{\script{1\over 2}}, z]$ ; (ii) -x+1, y, -z+1; (iii) $[x+{\script{1\over 2}}, y-{\script{1\over 2}}, z]$ .

Table 2
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
O3-H3O1^iv	0.87 (6)	1.87 (7)	2.729 (5)	167 (7)
Symmetry code: (iv) x, y-1, z.

Data collection: SMART (Bruker, 2007); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT; 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: LH5422 ).

Acknowledgements

This work was supported by a start-up grant from Luoyang Institute of Science and Technology.

References

Bruker (2007). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
Flack, H. D. (1983). Acta Cryst. A39, 876-881.
Hu, T. L., Du, W. P., Hu, B. W., Li, J. R., Bu, X. H. & Cao, R. (2008). CrystEngComm, 10, 1037-1043.
Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.

metal-organic compounds

Poly[2-aqua-bis[4-2-(1H-1,2,3-benzotriazol-1-yl)acetato]dipotassium]