(IUCr) Bis[4-(4-methoxyphenyl)-4H-1,2,4-triazole-[kappa]N1]bis(thiocyanato-[kappa]N)zinc(II)

Volume 64
Part 5
Page m609
May 2008

Received 5 March 2008
Accepted 27 March 2008
Online 2 April 2008

Key indicators
Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.009 Å
R = 0.068
wR = 0.158
Data-to-parameter ratio = 16.4
Details

Bis[4-(4-methoxyphenyl)-4H-1,2,4-triazole-N¹]bis(thiocyanato-N)zinc(II)

Ya Zuo ^a ^*

^aCollege of Science, Inner Mongolia Agricultural University, Inner Mongolia 010018, People's Republic of China
Correspondence e-mail: yazoe@mail.nankai.edu.cn

In the title complex, [Zn(NCS)₂(C₉H₉N₃O)₂], the Zn^II ion is coordinated by two N atoms from the NCS^- anions and two N atoms from two 4-(4-methoxyphenyl)-4H-1,2,4-triazole ligands in a slightly distorted tetrahedral geometry. Three intermolecular weak hydrogen-bonding contacts of the types C-HN, C-HS and C-HO are observed in the crystal structure.

Related literature

For related literature, see: Han et al. (2006); Ling & Zhang (2007); Thomann et al. (1994); Yin et al. (2007); Zhao et al. (2002); Zhou et al. (2007).

Experimental

Crystal data

[Zn(NCS)₂(C₉H₉N₃O)₂]
M_r = 531.91
Monoclinic, P 2₁ /n
a = 7.812 (3) Å
b = 17.111 (6) Å
c = 18.201 (6) Å
= 99.726 (6)°
V = 2398.0 (15) Å³
Z = 4
Mo K radiation
= 1.23 mm^-1
T = 293 (2) K
0.16 × 0.12 × 0.10 mm

Data collection

Bruker SMART CCD area-detector diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) T_min = 0.700, T_max = 0.884
13731 measured reflections
4932 independent reflections
2127 reflections with I > 2(I)
R_int = 0.121

Refinement

R[F² > 2(F²)] = 0.067
wR(F²) = 0.158
S = 0.97
4932 reflections
300 parameters
H-atom parameters constrained
_max = 0.39 e Å^-3
_min = -0.33 e Å^-3

Table 1
Selected geometric parameters (Å, °)

Zn1-N8	1.923 (6)
Zn1-N7	1.970 (6)
Zn1-N1	2.005 (5)
Zn1-N4	2.009 (5)

N8-Zn1-N7	112.9 (2)
N8-Zn1-N1	112.1 (2)
N7-Zn1-N1	108.5 (2)
N8-Zn1-N4	116.4 (2)
N7-Zn1-N4	103.8 (2)
N1-Zn1-N4	102.2 (2)

Table 2
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
C1-H1N5ⁱ	0.93	2.51	3.438 (8)	177
C7-H7S1ⁱⁱ	0.93	2.86	3.735 (6)	158
C10-H10O1ⁱⁱⁱ	0.93	2.42	3.265 (8)	151
Symmetry codes: (i) -x+1, -y+2, -z; (ii) -x, -y+2, -z; (iii) $[-x+{\script{1\over 2}}, y+{\script{1\over 2}}, -z+{\script{1\over 2}}]$ .

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1999); 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: SI2077 ).

References

Bruker (1998). SMART. Bruker AXS Inc., Madison, Wisconsin, USA.
Bruker (1999). SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
Han, H. Y., Song, Y. L., Hou, H. W., Fan, Y. T. & Zhu, Y. (2006). Dalton Trans. pp. 1972-1980.
Ling, Y. & Zhang, L. (2007). Acta Cryst. E63, m4-m6.
Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Thomann, M., Kahn, O., Guilhem, J. & Varreta, F. (1994). Inorg. Chem. 33, 6029-6037.
Yin, G., Zhang, Y. P., Li, B. L. & Zhang, Y. (2007). J. Mol. Struct. 837, 263-268.
Zhao, Q. H., Li, H. F., Wang, X. F. & Chen, Z. D. (2002). New J. Chem. 26, 1709-1710.
Zhou, J., Yang, J., Qi, L., Shen, X., Zhu, D. R., Xu, Y. & Song, Y. (2007). Transition Met. Chem. 32, 711-715.

metal-organic compounds

Bis[4-(4-methoxyphenyl)-4H-1,2,4-triazole-N1]bis(thiocyanato-N)zinc(II)