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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 [sigma](C-C) = 0.003 Å
R = 0.038
wR = 0.095
Data-to-parameter ratio = 13.6
Details
Open access

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

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[Jiang, C., Yu, Z., Jiao, C., Wang, S., Li, J., Wang, Z. & Cui, Y. (2004). Eur. J. Inorg. Chem. pp. 4669-4674.]); Hill et al. (1996[Hill, M., Mahon, M. F., McGinley, J. & Molloy, K. C. (1996). J. Chem. Soc. Dalton Trans. pp. 835-845.]).

[Scheme 1]

Experimental

Crystal data
  • [Mn(C8H4N8)2(H2O)5]·2H2O

  • Mr = 393.24

  • Triclinic, [P \overline 1]

  • a = 6.5932 (1) Å

  • b = 10.0711 (2) Å

  • c = 12.9857 (3) Å

  • [alpha] = 68.296 (1)°

  • [beta] = 77.213 (3)°

  • [gamma] = 77.280 (5)°

  • V = 772.10 (3) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 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[Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.]) Tmin = 0.798, Tmax = 0.931

  • 7710 measured reflections

  • 3704 independent reflections

  • 2846 reflections with I > 2[sigma](I)

  • Rint = 0.022

Refinement
  • R[F2 > 2[sigma](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

  • [Delta][rho]max = 0.36 e Å-3

  • [Delta][rho]min = -0.30 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O7-H7B...O6 0.57 (6) 2.31 (6) 2.852 (3) 162 (8)
O5-H5A...O5i 0.57 (6) 2.41 (5) 2.910 (6) 148 (9)
O6-H6B...O7ii 0.61 (5) 2.21 (5) 2.814 (3) 171 (6)
O4-H4A...O1iii 0.67 (4) 2.38 (4) 3.035 (3) 167 (5)
O3-H3A...O7i 0.84 (4) 1.91 (4) 2.747 (3) 171 (3)
O3-H3B...O6iv 0.82 (3) 1.98 (3) 2.794 (3) 176 (3)
O2-H2B...N1v 0.75 (3) 2.06 (3) 2.800 (3) 173 (3)
O1-H1B...N6vi 0.85 (4) 1.89 (4) 2.730 (3) 176 (3)
O5-H5B...N8vii 0.75 (4) 2.07 (4) 2.810 (3) 168 (4)
O7-H7A...N5ii 0.73 (4) 2.10 (4) 2.828 (3) 173 (4)
O4-H4B...N3iv 0.88 (4) 1.80 (4) 2.681 (3) 175 (3)
O6-H6A...N4 0.82 (3) 2.07 (4) 2.886 (3) 176 (3)
O1-H1A...N7viii 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[Bruker (2007). SMART and SAINT-Plus. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SMART; data reduction: SAINT-Plus (Bruker, 2007[Bruker (2007). SMART and SAINT-Plus. Bruker AXS Inc., Madison, Wisconsin, USA.]); 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: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); 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.  [CrossRef]
Jiang, C., Yu, Z., Jiao, C., Wang, S., Li, J., Wang, Z. & Cui, Y. (2004). Eur. J. Inorg. Chem. pp. 4669-4674.  [CrossRef]
Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]


Acta Cryst (2008). E64, m1255  [ doi:10.1107/S1600536808028316 ]

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