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Volume 69 
Part 4 
Page m215  
April 2013  

Received 11 March 2013
Accepted 11 March 2013
Online 16 March 2013

Key indicators
Single-crystal X-ray study
T = 200 K
Mean [sigma](C-C) = 0.002 Å
R = 0.036
wR = 0.095
Data-to-parameter ratio = 13.5
Details
Open access

Tetraaquabis(3,5-dinitrobenzoato-[kappa]O1)magnesium tetrahydrate

aScience and Engineering Faculty, Queensland University of Technology, GPO Box 2434, Brisbane, Queensland 4001, Australia
Correspondence e-mail: g.smith@qut.edu.au

In the structure of the title compound, [Mg(C7H3N2O6)2(H2O)4]·4H2O, the slightly distorted octahedral MgO6 coordination polyhedron comprises two trans-related carboxylate O-atom donors from mononodentate 3,5-dinitrobenzoate ligands, and four water molecules. The coordinating water molecules and the four water molecules of solvation give both intra- and inter-unit O-H...O hydrogen-bonding interactions with carboxylate, water and nitro O-atom acceptors, forming a three-dimensional structure.

Related literature

For the structures of some magnesium complexes with nitro-substituted benzoic acids, see: Morgant et al. (2006[Morgant, G., Bouhmaida, N., Balde, L., Ghemani, N. E. & d'Angelo, J. (2006). Polyhedron, 25, 2229-2235.]); Srinivasan et al. (2007[Srinivasan, B. R., Sawant, J. V., Näther, C. & Bensch, W. (2007). J. Chem. Sci. (Bangalore, India), 119, 243-252.], 2011[Srinivasan, B. R., Shetgaonker, S. Y. & Näther, C. (2011). Z. Anorg. Allg. Chem. 637, 130-136.]); Arlin et al. (2011[Arlin, J.-B., Florence, A. J., Johnston, A., Kennedy, A. R., Miller, G. J. & Patterson, K. (2011). Cryst. Growth Des. 11, 1318-1327.]).

[Scheme 1]

Experimental

Crystal data
  • [Mg(C7H3N2O6)2(H2O)4]·4H2O

  • Mr = 590.67

  • Triclinic, [P \overline 1]

  • a = 7.1748 (3) Å

  • b = 11.7299 (6) Å

  • c = 15.0103 (7) Å

  • [alpha] = 103.224 (4)°

  • [beta] = 98.569 (4)°

  • [gamma] = 92.181 (4)°

  • V = 1212.62 (10) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 0.18 mm-1

  • T = 200 K

  • 0.32 × 0.22 × 0.10 mm

Data collection
  • Oxford Diffraction Gemini-S CCD-detector diffractometer

  • Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2012[Agilent (2012). CrysAlis PRO. Agilent Technologies Ltd, Yarnton, England.]) Tmin = 0.970, Tmax = 0.980

  • 15059 measured reflections

  • 4764 independent reflections

  • 3969 reflections with I > 2[sigma](I)

  • Rint = 0.027

Refinement
  • R[F2 > 2[sigma](F2)] = 0.036

  • wR(F2) = 0.095

  • S = 0.94

  • 4764 reflections

  • 352 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.29 e Å-3

  • [Delta][rho]min = -0.20 e Å-3

Table 1
Selected bond lengths (Å)

Mg1-O1W 2.0929 (14)
Mg1-O2W 2.0732 (13)
Mg1-O3W 2.1024 (14)
Mg1-O4W 2.0804 (13)
Mg1-O11A 2.0304 (13)
Mg1-O11B 2.0237 (13)

Table 2
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O1W-H11W...O8W 0.91 1.79 2.700 (2) 179
O1W-H12W...O6Wi 0.88 1.93 2.7934 (19) 170
O2W-H21W...O12A 0.76 2.11 2.8001 (18) 152
O2W-H22W...O6W 0.87 1.87 2.7375 (18) 178
O3W-H31W...O7W 0.80 2.02 2.8213 (19) 170
O3W-H32W...O5Wii 0.90 1.89 2.7722 (18) 170
O4W-H41W...O12B 0.80 2.00 2.7310 (18) 151
O4W-H42W...O5Wiii 0.83 1.97 2.7986 (18) 174
O5W-H51W...O7Wiii 0.86 2.11 2.9449 (19) 164
O5W-H52W...O1W 0.86 2.17 2.9702 (19) 155
O6W-H61W...O12Ai 0.86 2.00 2.8404 (19) 163
O6W-H62W...O3Wiv 0.86 2.14 2.9522 (19) 159
O7W-H71W...O12Bv 0.89 1.87 2.708 (2) 158
O7W-H72W...O32Bvi 0.86 2.50 3.236 (2) 145
O8W-H81W...O12Ai 0.90 1.99 2.7737 (19) 145
Symmetry codes: (i) -x+1, -y+1, -z+1; (ii) x+1, y, z; (iii) -x+1, -y, -z+1; (iv) -x+2, -y+1, -z+1; (v) -x+2, -y, -z+1; (vi) x, y, z+1.

Data collection: CrysAlis PRO (Agilent, 2012[Agilent (2012). CrysAlis PRO. Agilent Technologies Ltd, Yarnton, England.]); cell refinement: CrysAlis PRO; data reduction: CrysAlis PRO; 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.]) within WinGX (Farrugia, 2012[Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.]); molecular graphics: PLATON (Spek, 2009[Spek, A. L. (2009). Acta Cryst. D65, 148-155.]); software used to prepare material for publication: PLATON.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: SJ5305 ).


Acknowledgements

The author acknowledges financial support from the Australian Research Council, the Science and Engineering Faculty and the University Library, Queensland University of Technology.

References

Agilent (2012). CrysAlis PRO. Agilent Technologies Ltd, Yarnton, England.
Arlin, J.-B., Florence, A. J., Johnston, A., Kennedy, A. R., Miller, G. J. & Patterson, K. (2011). Cryst. Growth Des. 11, 1318-1327.  [CSD] [CrossRef] [ChemPort]
Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.  [ISI] [CrossRef] [ChemPort] [details]
Morgant, G., Bouhmaida, N., Balde, L., Ghemani, N. E. & d'Angelo, J. (2006). Polyhedron, 25, 2229-2235.  [ISI] [CSD] [CrossRef] [ChemPort]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Spek, A. L. (2009). Acta Cryst. D65, 148-155.  [ISI] [CrossRef] [details]
Srinivasan, B. R., Sawant, J. V., Näther, C. & Bensch, W. (2007). J. Chem. Sci. (Bangalore, India), 119, 243-252.
Srinivasan, B. R., Shetgaonker, S. Y. & Näther, C. (2011). Z. Anorg. Allg. Chem. 637, 130-136.  [CSD] [CrossRef] [ChemPort]


Acta Cryst (2013). E69, m215  [ doi:10.1107/S160053681300682X ]

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