Di-μ-chlorido-bis­{aqua­chlorido[3-ethyl-4-phenyl-5-(2-pyrid­yl)-4H-1,2,4-triazole-κ2N1,N5]manganese(II)}

Wang, Z.; Gong, I.; Liu, C.; Zhang, X.

doi:10.1107/S1600536808044103

Volume 65
Part 2
Page m157
February 2009

Received 15 December 2008
Accepted 29 December 2008
Online 8 January 2009

Key indicators
Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
R = 0.053
wR = 0.105
Data-to-parameter ratio = 15.9
Details

Di--chlorido-bis{aquachlorido[3-ethyl-4-phenyl-5-(2-pyridyl)-4H-1,2,4-triazole-²N¹,N⁵]manganese(II)}

Zuoxiang Wang,^a ^* Ixaoning Gong,^a Chunyi Liu ^b and Xiaoming Zhang ^a

^aOrdered Matter Science Research Center, Southeast University, Nanjing 210096, People's Republic of China, and ^bJiangsu Institute of Nuclear Medicine, Wuxi 214063, People's Republic of China
Correspondence e-mail: wangzx0908@yahoo.com.cn

In the centrosymmetric dinuclear title compound, [Mn₂Cl₄(C₁₅H₁₄N₄)₂(H₂O)₂], the Mn^II atom is coordinated by an N,N'-bidentate ligand, a water molecule, a terminal chloride ion and two bridging chloride ions in a distorted MnN₂OCl₃ octahedral geometry. The MnMn separation is 3.6563 (9) Å. In the crystal structure, O-HN and O-HCl hydrogen bonds help to establish the packing.

Related literature

For background, see: Klingele et al. (2005), Kume et al. (2006).

Experimental

Crystal data

[Mn₂Cl₄(C₁₅H₁₄N₄)₂(H₂O)₂]
M_r = 788.32
Monoclinic, P 2₁ /c
a = 9.9369 (15) Å
b = 8.9369 (13) Å
c = 19.642 (3) Å
= 103.323 (2)°
V = 1697.3 (4) Å³
Z = 2
Mo K radiation
= 1.10 mm^-1
T = 293 (2) K
0.32 × 0.26 × 0.24 mm

Data collection

Bruker SMART APEX CCD diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 2000) T_min = 0.72, T_max = 0.77
8811 measured reflections
3329 independent reflections
2364 reflections with I > 2(I)
R_int = 0.045

Refinement

R[F² > 2(F²)] = 0.053
wR(F²) = 0.105
S = 1.02
3329 reflections
209 parameters
H-atom parameters constrained
_max = 0.35 e Å^-3
_min = -0.44 e Å^-3

Table 1
Selected geometric parameters (Å, °)

Mn1-O1	2.273 (2)
Mn1-N2	2.280 (3)
Mn1-N1	2.344 (3)
Mn1-Cl2	2.4544 (11)
Mn1-Cl1	2.5252 (11)
Mn1-Cl1ⁱ	2.5387 (11)

Mn1-Cl1-Mn1ⁱ	92.45 (4)
Symmetry code: (i) -x+1, -y+2, -z+1.

Table 2
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
O1-H1ACl2ⁱⁱ	0.85	2.28	3.122 (3)	170
O1-H1CN3ⁱⁱ	0.85	2.12	2.875 (4)	148
Symmetry code: (ii) -x+1, -y+1, -z+1.

Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2008); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: HB2883 ).

Acknowledgements

The authors are grateful to Jingye Pharmachemical Pilot Plant for financial assistance through project No. 8507041056.

References

Bruker (2000). SMART, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
Klingele, M. H., Boyd, P. D. W., Moubaraki, B., Murray, K. S. & Brooker, S. (2005). Eur. J. Inorg. Chem. pp. 910-918.
Kume, S., Kuroiwa, K. & Kimizuka, N. (2006). Chem. Commun. pp. 2442-2444.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.

metal-organic compounds

Di--chlorido-bis{aquachlorido[3-ethyl-4-phenyl-5-(2-pyridyl)-4H-1,2,4-triazole-2N1,N5]manganese(II)}