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Volume 69 
Part 11 
Page m573  
November 2013  

Received 9 September 2013
Accepted 25 September 2013
Online 2 October 2013

Key indicators
Single-crystal X-ray study
T = 296 K
Mean [sigma](C-C) = 0.015 Å
R = 0.080
wR = 0.306
Data-to-parameter ratio = 12.3
Details
Open access

Poly[[[mu]-chlorido-[mu]-[2-(2,4-di­fluoro­phen­yl)-1,3-bis­(1,2,4-triazol-1-yl)propan-2-ol-[kappa]2N4:N4']-zinc] chloride dihydrate]

aCollege of Chemistry and Chemical Engineering, Guangxi University for Nationalities, Nanning 530006, People's Republic of China
Correspondence e-mail: pgh1919@163.com

The title compound, {[ZnCl(C13H12F2N6O)2]Cl·2H2O}n, is a two-dimensional coordination polymer. The ZnII atom is six-coordinated by four N atoms from four 2-(2,4-di­fluoro­phen­yl)-1,3-bis­(1,2,4-triazol-1-yl)propan-2-ol (HFlu) ligands and by two Cl atoms in a distorted octa­hedral geometry. Two Cl atoms bridge two ZnII atoms, forming a centrosymmetric dinuclear unit. The HFlu ligands connect the dinuclear units into a 44 net parallel to (001) when the dinuclear unit is considered as a node. O-H...O and O-H...Cl hydrogen bonds link the cationic layer, free chloride anions and lattice water mol­ecules. Intra­layer [pi]-[pi] inter­actions between the triazole rings are observed [centroid-centroid distance = 3.716 (6) Å].

Related literature

For background to this class of compounds, see: Han et al. (2006a[Han, H., Song, Y., Hou, H., Fan, Y. & Zhu, Y. (2006a). Dalton Trans. pp. 1972-1980.],b[Han, H., Zhang, S., Hou, H., Fan, Y. & Zhu, Y. (2006b). Eur. J. Inorg. Chem. pp. 1594-1600.]). For related structures, see: Gao et al. (2001[Gao, J.-S., Ma, D.-S., Ma, Z.-G., Chen, G.-R., Hou, Y.-J. & Ye, L. (2001). Chin. J. Mol. Sci. 17, 17-22.]); Zhang et al. (2007[Zhang, L., Ling, Y., Peng, F. & Du, M. (2007). J. Mol. Struct. 829, 161-167.]).

[Scheme 1]

Experimental

Crystal data
  • [ZnCl(C13H12F2N6O)2]Cl·2H2O

  • Mr = 784.89

  • Triclinic, [P \overline 1]

  • a = 10.2310 (6) Å

  • b = 11.8118 (6) Å

  • c = 14.3588 (9) Å

  • [alpha] = 91.191 (7)°

  • [beta] = 107.481 (5)°

  • [gamma] = 106.074 (6)°

  • V = 1580.11 (18) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 1.03 mm-1

  • T = 296 K

  • 0.25 × 0.25 × 0.21 mm

Data collection
  • Bruker SMART 1000 CCD diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2001[Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.784, Tmax = 0.813

  • 8374 measured reflections

  • 5465 independent reflections

  • 3137 reflections with I > 2[sigma](I)

  • Rint = 0.064

Refinement
  • R[F2 > 2[sigma](F2)] = 0.080

  • wR(F2) = 0.306

  • S = 1.07

  • 5465 reflections

  • 444 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.92 e Å-3

  • [Delta][rho]min = -1.09 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O1-H1...Cl2i 0.82 2.29 3.103 (7) 172
O2-H2...O4i 0.82 1.87 2.653 (9) 160
O3-H3A...Cl2ii 0.85 2.32 3.163 (11) 170
O3-H3B...Cl1iii 0.85 2.38 3.221 (10) 170
O4-H4A...O2iv 0.85 2.24 2.784 (9) 122
O4-H4B...Cl2 0.85 2.29 3.101 (8) 160
Symmetry codes: (i) -x+1, -y+1, -z+1; (ii) -x+1, -y+2, -z+1; (iii) x-1, y, z; (iv) x-1, y+1, z.

Data collection: SMART (Bruker, 2007[Bruker (2007). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2007[Bruker (2007). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; 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, 1999[Brandenburg, K. (1999). DIAMOND. Crystal Impact GbR, 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: HY2637 ).


Acknowledgements

This work was supported by the Innovation Project of Guangxi University for Nationalities.

References

Brandenburg, K. (1999). DIAMOND. Crystal Impact GbR, Bonn, Germany.
Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
Bruker (2007). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
Gao, J.-S., Ma, D.-S., Ma, Z.-G., Chen, G.-R., Hou, Y.-J. & Ye, L. (2001). Chin. J. Mol. Sci. 17, 17-22.  [ChemPort]
Han, H., Song, Y., Hou, H., Fan, Y. & Zhu, Y. (2006a). Dalton Trans. pp. 1972-1980.  [CSD] [CrossRef]
Han, H., Zhang, S., Hou, H., Fan, Y. & Zhu, Y. (2006b). Eur. J. Inorg. Chem. pp. 1594-1600.  [Web of Science] [CSD] [CrossRef]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [ChemPort] [IUCr Journals]
Zhang, L., Ling, Y., Peng, F. & Du, M. (2007). J. Mol. Struct. 829, 161-167.  [Web of Science] [CSD] [CrossRef] [ChemPort]


Acta Cryst (2013). E69, m573  [ doi:10.1107/S1600536813026524 ]

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