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Volume 69 
Part 4 
Pages m219-m220  
April 2013  

Received 28 January 2013
Accepted 5 March 2013
Online 16 March 2013

Key indicators
Single-crystal X-ray study
T = 296 K
Mean [sigma](C-C) = 0.004 Å
R = 0.019
wR = 0.043
Data-to-parameter ratio = 17.8
Details
Open access

Poly[[mu]-aqua-aqua-[mu]4-naphthalene-1,8-dicarboxylato-barium]: a layer structure

aDepartment of Physics and Chemistry, Henan Polytechnic University, Jiaozuo, Henan 454000, People's Republic of China
Correspondence e-mail: iamzd@hpu.edu.cn

The title compound, [Ba(C12H6O4)(H2O)2]n, is represented by a layer-like structure built of BaO8 polyhedra. The asymmetric unit contains a Ba2+ ion, half a coordinating water molecule and half a [mu]4-bridging naphthalene-1,8-dicarboxylate (1,8-nap) ligand, the whole structure being generated by twofold rotational symmetry. The carboxylate groups of the 1,8-nap ligands act as bridges linking four Ba2+ ions, while each Ba2+ ion is eight-coordinated by O atoms from four 1,8-nap ligands and two coordinating water molecules. In the crystal, there are O-H...O hydrogen bonds involving the water molecules and carboxylate O atoms in the BaO8 polyhedra. Each BaO8 polyhedron is connected via corner-sharing water O atoms or edge-sharing ligand O atoms, forming a sheet parallel to the bc plane. These sheets stack along the a-axis direction and are connected via van der Waals forces only. The naphthalene groups protrude above and below the layers of the BaO8 polyhedra and there are voids of ca 208 Å3 bounded by these groups. No residual electron density was found in this region. The crystal studied was twinned by pseudo-merohedry, with a refined twin component ratio of 0.5261 (1):0.4739 (1).

Related literature

For other compounds based on 1,8-nap ligands, see: Wen et al. (2007[Wen, Y.-H., Feng, X., He, Y.-H., Lan, Y.-Z. & Sun, H. (2007). Acta Cryst. C63, m504-m506.], 2008[Wen, Y. H., Feng, X., Feng, Y. L., Lan, Y. Z. & Yao, Y. G. (2008). Inorg. Chem. Commun. 11, 659-661.]); Zhang et al. (2008[Zhang, G.-Y., Zhang, X. & Yu, G.-S. (2008). Acta Cryst. E64, m214.]); Fu et al. (2011[Fu, J. D., Ye, L. Q., Zhang, C. Y. & Wen, Y. H. (2011). Chin. J. Inorg. Chem. 27, 179-183.]).

[Scheme 1]

Experimental

Crystal data
  • [Ba(C12H6O4)(H2O)2]

  • Mr = 369.52

  • Orthorhombic, I b c a

  • a = 8.9643 (11) Å

  • b = 30.539 (6) Å

  • c = 8.9625 (12) Å

  • V = 2453.6 (7) Å3

  • Z = 8

  • Mo K[alpha] radiation

  • [mu] = 3.25 mm-1

  • T = 296 K

  • 0.20 × 0.05 × 0.05 mm

Data collection
  • Bruker APEXII CCD area-detector diffractometer

  • Absorption correction: multi-scan (SADABS; Sheldrick, 1996[Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.]) Tmin = 0.563, Tmax = 0.855

  • 7968 measured reflections

  • 1511 independent reflections

  • 1344 reflections with I > 2[sigma](I)

  • Rint = 0.035

Refinement
  • R[F2 > 2[sigma](F2)] = 0.019

  • wR(F2) = 0.043

  • S = 1.05

  • 1511 reflections

  • 85 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.54 e Å-3

  • [Delta][rho]min = -0.57 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O3-H3...O2i 0.86 2.07 2.777 (2) 140
Symmetry code: (i) -x+1, -y, -z.

Data collection: APEX2 (Bruker, 2008[Bruker (2008). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2008[Bruker (2008). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; 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: Mercury (Macrae et al., 2008[Macrae, C. F., Bruno, I. J., Chisholm, J. A., Edgington, P. R., McCabe, P., Pidcock, E., Rodriguez-Monge, L., Taylor, R., van de Streek, J. & Wood, P. A. (2008). J. Appl. Cryst. 41, 466-470.]); software used to prepare material for publication: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]).


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: SU2556 ).


Acknowledgements

The authors acknowledge the Doctoral Foundation of Henan Polytechnic University (B2010-92, 648483).

References

Bruker (2008). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
Fu, J. D., Ye, L. Q., Zhang, C. Y. & Wen, Y. H. (2011). Chin. J. Inorg. Chem. 27, 179-183.  [ChemPort]
Macrae, C. F., Bruno, I. J., Chisholm, J. A., Edgington, P. R., McCabe, P., Pidcock, E., Rodriguez-Monge, L., Taylor, R., van de Streek, J. & Wood, P. A. (2008). J. Appl. Cryst. 41, 466-470.  [ISI] [CrossRef] [ChemPort] [details]
Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Wen, Y. H., Feng, X., Feng, Y. L., Lan, Y. Z. & Yao, Y. G. (2008). Inorg. Chem. Commun. 11, 659-661.  [ISI] [CSD] [CrossRef] [ChemPort]
Wen, Y.-H., Feng, X., He, Y.-H., Lan, Y.-Z. & Sun, H. (2007). Acta Cryst. C63, m504-m506.  [CSD] [CrossRef] [details]
Zhang, G.-Y., Zhang, X. & Yu, G.-S. (2008). Acta Cryst. E64, m214.  [CSD] [CrossRef] [details]


Acta Cryst (2013). E69, m219-m220   [ doi:10.1107/S1600536813006259 ]

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