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Volume 69 
Part 11 
Pages m602-m603  
November 2013  

Received 3 August 2013
Accepted 9 October 2013
Online 16 October 2013

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.003 Å
R = 0.018
wR = 0.048
Data-to-parameter ratio = 10.9
Details
Open access

Hexa­aqua­bis­[3,5-bis­(hy­droxy­imino)-1-methyl-2,4,6-trioxo­cyclo­hexa­nido-[kappa]2N3,O4]barium tetrahydrate

aHanoi University of Mining and Geology, Dong Ngac, Tu Liem, Ha Noi, Vietnam,bPeoples' Friendship University of Russia, 6, Miklukho-Mallaya, 117198 Moscow, Russian Federation, and cKarpov Institute of Physical Chemistry, 10, Vorontsovo Pole, 105064 Moscow, Russian Federation
Correspondence e-mail: dondchem@gmail.com

In the title compound, [Ba(C7H5N2O5)2(H2O)6]·4H2O, the Ba2+ cation lies on a twofold rotation axis and is ten-coordinated by two 3,5-bis­(hy­droxy­imino)-1-methyl-2,4,6-trioxo­cyclo­hexa­n­ide oxo O atoms [Ba-O = 2.8715 (17) Å], two hy­droxy­imino N atoms [Ba-N = 3.036 (2) Å], and six water mol­ecules [Ba-O = 2.847 (2), 2.848 (2), and 2.880 (2) Å]. The 3,5-bis­(hy­droxy­imino)-1-methyl-2,4,6-trioxo­cyclo­hexa­nide monoanions act in a bidentate chelating manner, coordinating through an N atom of the non-deprotonated hy­droxy­imino group and an O atom of the neighboring oxo group. Two lattice water mol­ecules are located in the cavities of the framework and are involved in hydrogen bonding to O atoms of one of the coordinating water mol­ecules and the O atom of a keto group of the ligand. As a result, a three-dimensional network is formed.

Related literature

For the synthesis and crystal structure of sodium 3,5-bis­(hy­droxy­imino)-1-methyl-2,4,6- trioxo­cyclo­hexa­nide, see: Kovalchukova et al. (2012[Kovalchukova, O. V., Dinh Do, N., Stash, A., Bel'sky, V., Strashnov, P., Alafinov, A., Volyansky, O., Strashnova, S. B. & Kobrakov, K. E. (2012). Cryst. Struct. Theory Appl. 1, 46-51.]). For related structures of metal complexes with 1,2-benzo(naphto)quinone-1-oximes, see: Chakravorty (1974[Chakravorty, A. (1974). Coord. Chem. Rev. 13, 1-46.]); Charalambous et al. (1993[Charalambous, J., Fogg, P. G. T., Gaganatsou, P. & Hendrick, K. (1993). Polyhedron, 12, 879-882.], 1995[Charalambous, J., Rees, R. G. & Thomas, T. A. (1995). Polyhedron, 14, 2541-2556.], 1996[Charalambous, J., Raghvani, D. V., Carugo, O., Castallani, C. B. & Sardone, N. (1996). Polyhedron, 15, 803-808.]); Adatia et al. (1996[Adatia, T., Chakrabarti, J., Charalambous, J., Carugo, O. & Castallani, C. B. (1996). Polyhedron, 15, 1331-1338.]); Basu & Chakravorty (1992[Basu, P. & Chakravorty, A. (1992). J. Chem. Soc. Chem. Commun. pp. 809-810.]); McPartlin (1973[McPartlin, M. (1973). Inorg. Nucl. Chem. Lett. 9, 1207-1210.]); Djinovic et al. (1992[Djinovic, K., Carugo, O. & Castellani, C. B. (1992). Inorg. Chim. Acta, 202, 59-65.]); Liu et al. (2010[Liu, Y.-N., Liang, W.-Z., Sang, X.-G., Huo, Y.-Q., Lap, S.-T., Yung, K.-F. & Liu, X.-X. (2010). Inorg. Chim. Acta, 363, 949-956.]). For applications of related complexes as catalysts, see: Gharah et al. (2009[Gharah, N., Chakraborty, S., Mukherjee, A. K. & Battacharya, R. (2009). Inorg. Chim. Acta, 362, 1089-1100.]).

[Scheme 1]

Experimental

Crystal data
  • [Ba(C7H5N2O5)2(H2O)6]·4H2O

  • Mr = 711.76

  • Monoclinic, C 2/c

  • a = 17.235 (3) Å

  • b = 6.736 (1) Å

  • c = 23.074 (5) Å

  • [beta] = 108.61 (3)°

  • V = 2538.7 (9) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 1.66 mm-1

  • T = 293 K

  • 0.33 × 0.12 × 0.07 mm

Data collection
  • Enraf-Nonius CAD-4 diffractometer

  • Absorption correction: part of the refinement model ([Delta]F) (Walker & Stuart, 1983[Walker, N. & Stuart, D. (1983). Acta Cryst. A39, 158-166.]) Tmin = 0.370, Tmax = 0.780

  • 2429 measured reflections

  • 2346 independent reflections

  • 1755 reflections with I > 2[sigma](I)

  • Rint = 0.019

  • 3 standard reflections every 60 min intensity decay: none

Refinement
  • R[F2 > 2[sigma](F2)] = 0.018

  • wR(F2) = 0.048

  • S = 0.98

  • 2346 reflections

  • 216 parameters

  • 17 restraints

  • H atoms treated by a mixture of independent and constrained refinement

  • [Delta][rho]max = 0.47 e Å-3

  • [Delta][rho]min = -0.90 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O21-H21...O3 0.86 (3) 1.70 (3) 2.476 (3) 150 (4)
O61-H61...O5 0.86 (3) 1.64 (3) 2.469 (2) 160 (4)
O11-H111...O3i 0.85 (1) 1.99 (1) 2.827 (2) 167 (4)
O11-H112...O12ii 0.84 (1) 2.15 (3) 2.854 (3) 142 (4)
O12-H121...O14iii 0.84 (1) 1.90 (1) 2.739 (3) 172 (4)
O12-H122...O11iv 0.84 (1) 2.17 (3) 2.839 (3) 137 (3)
O13-H131...O14 0.85 (1) 2.13 (1) 2.957 (3) 165 (4)
O13-H132...O15v 0.85 (1) 1.93 (1) 2.766 (3) 169 (4)
O14-H141...O13vi 0.85 (1) 1.99 (1) 2.835 (3) 173 (4)
O15-H151...O5vii 0.85 (1) 1.94 (1) 2.789 (3) 177 (4)
Symmetry codes: (i) -x+1, -y+1, -z+1; (ii) [-x+1, y+1, -z+{\script{3\over 2}}]; (iii) [-x+1, y, -z+{\script{3\over 2}}]; (iv) x, y-1, z; (v) [x-{\script{1\over 2}}, y+{\script{1\over 2}}, z]; (vi) [-x+{\script{1\over 2}}, y-{\script{1\over 2}}, -z+{\script{3\over 2}}]; (vii) -x+1, -y, -z+1.

Data collection: CAD-4-PC (Enraf-Nonius, 1993[Enraf-Nonius (1993). CAD-4-PC. Enraf-Nonius, Delft, The Netherlands.]); cell refinement: CAD-4-PC; data reduction: CAD-4-PC; 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: CIFTAB97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]) and SHELXL97.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: BV2225 ).


Acknowledgements

This research was supported by the Russian Foundation for Basic Research (grant 13-03-00079).

References

Adatia, T., Chakrabarti, J., Charalambous, J., Carugo, O. & Castallani, C. B. (1996). Polyhedron, 15, 1331-1338.  [CSD] [CrossRef] [ChemPort] [Web of Science]
Basu, P. & Chakravorty, A. (1992). J. Chem. Soc. Chem. Commun. pp. 809-810.  [CrossRef] [Web of Science]
Chakravorty, A. (1974). Coord. Chem. Rev. 13, 1-46.  [CrossRef] [ChemPort] [Web of Science]
Charalambous, J., Fogg, P. G. T., Gaganatsou, P. & Hendrick, K. (1993). Polyhedron, 12, 879-882.  [CSD] [CrossRef] [ChemPort] [Web of Science]
Charalambous, J., Raghvani, D. V., Carugo, O., Castallani, C. B. & Sardone, N. (1996). Polyhedron, 15, 803-808.  [CSD] [CrossRef] [ChemPort] [Web of Science]
Charalambous, J., Rees, R. G. & Thomas, T. A. (1995). Polyhedron, 14, 2541-2556.  [CSD] [CrossRef] [Web of Science]
Djinovic, K., Carugo, O. & Castellani, C. B. (1992). Inorg. Chim. Acta, 202, 59-65.  [ChemPort]
Enraf-Nonius (1993). CAD-4-PC. Enraf-Nonius, Delft, The Netherlands.
Gharah, N., Chakraborty, S., Mukherjee, A. K. & Battacharya, R. (2009). Inorg. Chim. Acta, 362, 1089-1100.  [Web of Science] [CSD] [CrossRef] [ChemPort]
Kovalchukova, O. V., Dinh Do, N., Stash, A., Bel'sky, V., Strashnov, P., Alafinov, A., Volyansky, O., Strashnova, S. B. & Kobrakov, K. E. (2012). Cryst. Struct. Theory Appl. 1, 46-51.  [CrossRef]
Liu, Y.-N., Liang, W.-Z., Sang, X.-G., Huo, Y.-Q., Lap, S.-T., Yung, K.-F. & Liu, X.-X. (2010). Inorg. Chim. Acta, 363, 949-956.  [Web of Science] [CrossRef] [ChemPort]
McPartlin, M. (1973). Inorg. Nucl. Chem. Lett. 9, 1207-1210.  [CSD] [CrossRef] [ChemPort]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [ChemPort] [IUCr Journals]
Walker, N. & Stuart, D. (1983). Acta Cryst. A39, 158-166.  [CrossRef] [IUCr Journals]


Acta Cryst (2013). E69, m602-m603   [ doi:10.1107/S1600536813027761 ]

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