Penta­aqua­[5,5′-(m-phenylene)ditetra­zolato-κN2]manganese(II) dihydrate

Lü, Y.

doi:10.1107/S1600536808028316

Volume 64
Part 10
Page m1255
October 2008

Received 14 August 2008
Accepted 4 September 2008
Online 13 September 2008

Key indicators
Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.003 Å
R = 0.038
wR = 0.095
Data-to-parameter ratio = 13.6
Details

Pentaaqua[5,5'-(m-phenylene)ditetrazolato-N²]manganese(II) dihydrate

Yuanqi Lü ^a ^*

^aDepartment of Chemsitry, Dezhou University, University West Road 566, Dezhou 253023, People's Republic of China
Correspondence e-mail: yqlu@dzu.edu.cn

The title compound, [Mn(C₈H₄N₈)₂(H₂O)₅]·2H₂O, is the fourth transition metal complex containing the 1,3-di(2H-tetrazol-5-yl)benzene ligand to be structurally characterized. The Mn^II^ cation has a distorted octahedral coordination geometry. The 1,3-di(tetrazol-5-yl)benzene ligand is planar. All H atoms bonded to O atoms participate in hydrogen bonds, which link the molecules into a framework structure.

Related literature

For similar complexes, see: Jiang et al. (2004); Hill et al. (1996).

Experimental

Crystal data

[Mn(C₈H₄N₈)₂(H₂O)₅]·2H₂O
M_r = 393.24
Triclinic, $[P \overline 1]$
a = 6.5932 (1) Å
b = 10.0711 (2) Å
c = 12.9857 (3) Å
= 68.296 (1)°
= 77.213 (3)°
= 77.280 (5)°
V = 772.10 (3) Å³
Z = 2
Mo K radiation
= 0.91 mm^-1
T = 296 (2) K
0.26 × 0.14 × 0.08 mm

Data collection

Bruker SMART CCD area-detector diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) T_min = 0.798, T_max = 0.931
7710 measured reflections
3704 independent reflections
2846 reflections with I > 2(I)
R_int = 0.022

Refinement

R[F² > 2(F²)] = 0.038
wR(F²) = 0.095
S = 1.02
3704 reflections
273 parameters
H atoms treated by a mixture of independent and constrained refinement
_max = 0.36 e Å^-3
_min = -0.30 e Å^-3

Table 1
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
O7-H7BO6	0.57 (6)	2.31 (6)	2.852 (3)	162 (8)
O5-H5AO5ⁱ	0.57 (6)	2.41 (5)	2.910 (6)	148 (9)
O6-H6BO7ⁱⁱ	0.61 (5)	2.21 (5)	2.814 (3)	171 (6)
O4-H4AO1ⁱⁱⁱ	0.67 (4)	2.38 (4)	3.035 (3)	167 (5)
O3-H3AO7ⁱ	0.84 (4)	1.91 (4)	2.747 (3)	171 (3)
O3-H3BO6^iv	0.82 (3)	1.98 (3)	2.794 (3)	176 (3)
O2-H2BN1^v	0.75 (3)	2.06 (3)	2.800 (3)	173 (3)
O1-H1BN6^vi	0.85 (4)	1.89 (4)	2.730 (3)	176 (3)
O5-H5BN8^vii	0.75 (4)	2.07 (4)	2.810 (3)	168 (4)
O7-H7AN5ⁱⁱ	0.73 (4)	2.10 (4)	2.828 (3)	173 (4)
O4-H4BN3^iv	0.88 (4)	1.80 (4)	2.681 (3)	175 (3)
O6-H6AN4	0.82 (3)	2.07 (4)	2.886 (3)	176 (3)
O1-H1AN7^viii	0.78 (3)	1.99 (3)	2.771 (3)	175 (3)
Symmetry codes: (i) -x+1, -y+1, -z+1; (ii) -x+1, -y+1, -z; (iii) x-1, y, z; (iv) -x, -y+1, -z+1; (v) -x, -y+2, -z+1; (vi) x, y, z+1; (vii) x, y-1, z+1; (viii) -x+1, -y+2, -z.

Data collection: SMART (Bruker, 2007); cell refinement: SMART; data reduction: SAINT-Plus (Bruker, 2007); 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: EZ2139 ).

Acknowledgements

The author is grateful for funding from the National High Advanced Scientific Project of China (No. 2007AA10Z406) and the Scientific Project of Dezhou City (No. 2006067).

References

Bruker (2007). SMART and SAINT-Plus. Bruker AXS Inc., Madison, Wisconsin, USA.
Hill, M., Mahon, M. F., McGinley, J. & Molloy, K. C. (1996). J. Chem. Soc. Dalton Trans. pp. 835-845.
Jiang, C., Yu, Z., Jiao, C., Wang, S., Li, J., Wang, Z. & Cui, Y. (2004). Eur. J. Inorg. Chem. pp. 4669-4674.
Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.

metal-organic compounds

Pentaaqua[5,5'-(m-phenylene)ditetrazolato-N2]manganese(II) dihydrate