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Volume 69 
Part 7 
Pages m366-m367  
July 2013  

Received 13 May 2013
Accepted 28 May 2013
Online 8 June 2013

Key indicators
Single-crystal X-ray study
T = 150 K
Mean [sigma](C-C) = 0.002 Å
R = 0.013
wR = 0.034
Data-to-parameter ratio = 9.7
Details
Open access

Poly[[pentaaquabis([mu]3-hydrogen squarato)barium] monohydrate]

aUnité de Recherche de Chimie de l'Environnement et Moléculaire Structurale, CHEMS, Université Constantine, 25000 , Algeria, and bDépartement Sciences de la Matière, Faculté des Sciences Exactes et Sciences de la Nature et de la Vie, Université Oum El Bouaghi, Algeria
Correspondence e-mail: bouacida_sofiane@yahoo.fr

The crystal structure of the title compound, {[Ba(C4HO4)2(H2O)5]·H2O}n, consists of discrete double chains propagating along [010]. The chains are formed by BaII ions linked by bridging hydrogen squarate ligands in a trans-bis-monodentate mode. In addition, the bridging hydrogen squarate ligands connect the chains into a ladder structure via a third coordinating O atom. The remaining coordination sites are occupied by five aqua ligands and a second mondendate hydrogen squarate ligand, forming a slightly distorted tricapped trigonal-prismatic geometry. O-H...O hydrogen bonds link the chains and solvent water molecules into a three-dimensional network.

Related literature

For the synthesis and applications of cyclic oxocarbons, see: Cohen et al. (1959[Cohen, S., Lacher, J. R. & Park, J. D. (1959). J. Am. Chem. Soc. 81, 3480.]); Bertolasi et al. (2001[Bertolasi, V., Gilli, P., Ferretti, V. & Gilli, G. (2001). Acta Cryst. B57, 591-598.]). For crystal structures of hydrogen squarate complexes, see: Brach et al. (1987[Brach, I., Rozière, J., Anselment, B. & Peters, K. (1987). Acta Cryst. C43, 458-460.]); Uçar et al. (2005[Uçar, I., Bulut, A. & Büyükgüngör, O. (2005). Acta Cryst. C61, m266-m268.]); Lee et al. (1996[Lee, C.-R., Wang, C.-C. & Wang, Y. (1996). Acta Cryst. B52, 966-975.]). For related alkaline earth squarates, see: Robl & Weiss (1986a[Robl, C. & Weiss, A. (1986a). Z. Naturforsch. Teil B, 41, 1485-1489.],b[Robl, C. & Weiss, A. (1986b). Z. Naturforsch. Teil B, 41, 1490-1494.]); Koferstein & Robl (2002[Koferstein, R. & Robl, C. Z. (2002). Z. Anorg. Allg. Chem. 629, 371-373.]). For other related structures, see: Trifa et al. (2011[Trifa, C., Bouhali, A., Bouacida, S., Boudaren, C. & Bataille, T. (2011). Acta Cryst. E67, m275-m276.]); Bouhali et al. (2011[Bouhali, A., Trifa, C., Bouacida, S., Boudaren, C. & Bataille, T. (2011). Acta Cryst. E67, m1130-m1131.]). For the bond-valence method, see: Hormillosa et al. (1993[Hormillosa, C., Healy, S., Stephen, T. & Brown, I. D. (1993). Bond Valence Calculator; http://CCP14.ac.uk.]).

[Scheme 1]

Experimental

Crystal data
  • [Ba(C4HO4)2(H2O)5]·H2O

  • Mr = 471.53

  • Monoclinic, P 21 /c

  • a = 11.1522 (11) Å

  • b = 9.0268 (8) Å

  • c = 14.3025 (14) Å

  • [beta] = 94.009 (5)°

  • V = 1436.3 (2) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 2.84 mm-1

  • T = 150 K

  • 0.12 × 0.1 × 0.09 mm

Data collection
  • Bruker APEXII CCD diffractometer

  • Absorption correction: multi-scan (SADABS; Sheldrick, 2002[Sheldrick, G. M. (2002). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.731, Tmax = 1.000

  • 12082 measured reflections

  • 2550 independent reflections

  • 2471 reflections with I > 2[sigma](I)

  • Rint = 0.022

Refinement
  • R[F2 > 2[sigma](F2)] = 0.013

  • wR(F2) = 0.034

  • S = 1.06

  • 2550 reflections

  • 264 parameters

  • All H-atom parameters refined

  • [Delta][rho]max = 0.53 e Å-3

  • [Delta][rho]min = -0.25 e Å-3

Table 1
Selected bond lengths (Å)

Ba1-O1 2.6857 (10)
Ba1-O3W 2.7032 (12)
Ba1-O5W 2.7358 (11)
Ba1-O1W 2.7500 (12)
Ba1-O2W 2.7791 (12)
Ba1-O6 2.7851 (11)
Ba1-O4W 2.8356 (14)
Ba1-O3i 2.7983 (10)
Ba1-O4ii 2.9630 (11)
Symmetry codes: (i) x, y-1, z; (ii) [-x+1, y-{\script{1\over 2}}, -z+{\script{3\over 2}}].

Table 2
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O1W-H1A...O4Wiii 0.74 (3) 2.13 (2) 2.8448 (19) 162 (3)
O1W-H1B...O8iv 0.86 (3) 1.93 (3) 2.7854 (16) 175 (2)
O2W-H2A...O11Wv 0.78 (3) 2.22 (3) 2.9431 (17) 156 (2)
O2W-H2B...O7vi 0.86 (3) 1.98 (3) 2.8451 (17) 178 (3)
O3W-H3A...O4i 0.85 (3) 1.94 (3) 2.7724 (16) 165 (2)
O3W-H3B...O11Wvii 0.79 (3) 2.05 (2) 2.8160 (17) 165 (2)
O4W-H4A...O7viii 0.77 (3) 2.07 (3) 2.7916 (16) 156 (2)
O4W-H4B...O5ix 0.80 (2) 2.37 (3) 3.1245 (17) 156 (2)
O5W-H5A...O11W 0.84 (3) 1.96 (3) 2.7941 (16) 177 (3)
O5W-H5B...O1ii 0.85 (2) 1.87 (2) 2.7176 (15) 173 (3)
O11W-H11A...O8iv 0.75 (2) 1.93 (2) 2.6730 (17) 169 (2)
O11W-H11B...O5Wx 0.85 (2) 1.94 (3) 2.7711 (16) 165 (2)
O2-H21...O6 0.86 (3) 1.77 (3) 2.6207 (15) 178 (2)
O5-H51...O3i 0.87 (2) 1.71 (2) 2.5795 (15) 176 (3)
Symmetry codes: (i) x, y-1, z; (ii) [-x+1, y-{\script{1\over 2}}, -z+{\script{3\over 2}}]; (iii) [x, -y+{\script{3\over 2}}, z-{\script{1\over 2}}]; (iv) -x+2, -y+1, -z+1; (v) x, y+1, z; (vi) -x+2, -y+2, -z+1; (vii) [-x+1, y+{\script{1\over 2}}, -z+{\script{3\over 2}}]; (viii) [-x+2, y-{\script{1\over 2}}, -z+{\script{3\over 2}}]; (ix) [-x+2, y+{\script{1\over 2}}, -z+{\script{3\over 2}}]; (x) -x+1, -y+1, -z+1.

Data collection: APEX2 (Bruker, 2011[Bruker (2011). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2011[Bruker (2011). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; program(s) used to solve structure: SIR2002 (Burla et al., 2005[Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G. L., De Caro, L., Giacovazzo, C., Polidori, G. & Spagna, R. (2005). J. Appl. Cryst. 38, 381-388.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012[Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.]) and DIAMOND (Brandenburg & Berndt, 2001[Brandenburg, K. & Berndt, M. (2001). DIAMOND. Crystal Impact, Bonn, Germany.]); software used to prepare material for publication: WinGX (Farrugia, 2012[Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.]).


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: LH5617 ).


Acknowledgements

We are grateful to all personal of the Unité de Recherche de Chimie de l'Environnement et Moléculaire Structurale, CHEMS, Université Constantine, for their assistance. Thanks are due to MESRS (Ministére de l'Enseignement Supérieur et de la Recherche Scientifique - Algérie) for financial support.

References

Bertolasi, V., Gilli, P., Ferretti, V. & Gilli, G. (2001). Acta Cryst. B57, 591-598.  [Web of Science] [CSD] [CrossRef] [ChemPort] [IUCr Journals]
Bouhali, A., Trifa, C., Bouacida, S., Boudaren, C. & Bataille, T. (2011). Acta Cryst. E67, m1130-m1131.  [CSD] [CrossRef] [ChemPort] [IUCr Journals]
Brach, I., Rozière, J., Anselment, B. & Peters, K. (1987). Acta Cryst. C43, 458-460.  [CrossRef] [IUCr Journals]
Brandenburg, K. & Berndt, M. (2001). DIAMOND. Crystal Impact, Bonn, Germany.
Bruker (2011). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G. L., De Caro, L., Giacovazzo, C., Polidori, G. & Spagna, R. (2005). J. Appl. Cryst. 38, 381-388.  [Web of Science] [CrossRef] [ChemPort] [IUCr Journals]
Cohen, S., Lacher, J. R. & Park, J. D. (1959). J. Am. Chem. Soc. 81, 3480.  [CrossRef] [Web of Science]
Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.  [Web of Science] [CrossRef] [ChemPort] [IUCr Journals]
Hormillosa, C., Healy, S., Stephen, T. & Brown, I. D. (1993). Bond Valence Calculator; http://CCP14.ac.uk.
Koferstein, R. & Robl, C. Z. (2002). Z. Anorg. Allg. Chem. 629, 371-373.
Lee, C.-R., Wang, C.-C. & Wang, Y. (1996). Acta Cryst. B52, 966-975.  [CSD] [CrossRef] [IUCr Journals]
Robl, C. & Weiss, A. (1986a). Z. Naturforsch. Teil B, 41, 1485-1489.
Robl, C. & Weiss, A. (1986b). Z. Naturforsch. Teil B, 41, 1490-1494.
Sheldrick, G. M. (2002). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [ChemPort] [IUCr Journals]
Trifa, C., Bouhali, A., Bouacida, S., Boudaren, C. & Bataille, T. (2011). Acta Cryst. E67, m275-m276.  [CSD] [CrossRef] [ChemPort] [IUCr Journals]
Uçar, I., Bulut, A. & Büyükgüngör, O. (2005). Acta Cryst. C61, m266-m268.  [CSD] [CrossRef] [IUCr Journals]


Acta Cryst (2013). E69, m366-m367   [ doi:10.1107/S1600536813014736 ]

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