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Volume 67 
Part 8 
Pages m1102-m1103  
August 2011  

Received 23 June 2011
Accepted 11 July 2011
Online 16 July 2011

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Key indicators
Single-crystal X-ray study
T = 296 K
Mean [sigma](C-C) = 0.003 Å
Disorder in main residue
R = 0.036
wR = 0.102
Data-to-parameter ratio = 14.6
Details
Open access

catena-Poly[[diaquacalcium]bis[[mu]-2-(1,3-dioxoisoindolin-2-yl)acetato]-[kappa]3O,O':O;[kappa]3O:O,O']

Moazzam H. Bhatti,a Uzma Yunus,a Sohail Saeed,a* Syed Raza Shaha and Wing-Tak Wongb

aDepartment of Chemistry, Research Complex, Allama Iqbal Open University, Islamabad 44000, Pakistan, and bDepartment of Chemistry, The University of Hong Kong, Pokfulam Road, Pokfulam, Hong Kong SAR, People's Republic of China
Correspondence e-mail: sohail262001@yahoo.com

In the title complex, [Ca(C10H6NO4)2(H2O)2]n, the CaII atom lies on a twofold rotation axis and adopts a dodecahedral geometry. The CaII atom is octacoordinated by two O atoms from two water molecules and six O atoms from four acetate ligands. Each acetate acts as a tridentate ligand bridging two CaII atoms, resulting in a chain running along the c axis. O-H...O and C-H...O hydrogen bonds connect the chains into a two-dimensional network parallel to [011]. [pi]-[pi] interactions between adjacent isoindoline-1,3-dione rings [centroid-centroid distance = 3.4096 (11) Å] further consolidate the structure. One of the carboxylate O atoms is disordered over two sites in a 0.879 (12):0.121 (12) ratio.

Related literature

For background to N-phthaloylglycine, see: Khan & Ismail (2002[Khan, M. N. & Ismail, N. H. (2002). J. Chem. Res. 12, 593-595.]). For related structures, see: Barooah et al. (2006[Barooah, N., Sarma, R. J., Batsanov, A. S. & Baruah, J. B. (2006). Polyhedron, 25, 17-24.]).

[Scheme 1]

Experimental

Crystal data

  • [Ca(C10H6NO4)2(H2O)2]

  • Mr = 484.43

  • Monoclinic, C 2/c

  • a = 32.752 (1) Å

  • b = 9.0435 (3) Å

  • c = 6.9753 (3) Å

  • [beta] = 99.020 (2)°

  • V = 2040.48 (13) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 0.37 mm-1

  • T = 296 K

  • 0.34 × 0.32 × 0.32 mm
Data collection

  • Bruker APEXII CCD diffractometer

  • Absorption correction: multi-scan (SADABS; Sheldrick, 2008a[Sheldrick, G. M. (2008a). SADABS. University of Göttingen, Germany.]) Tmin = 0.884, Tmax = 0.890

  • 12481 measured reflections

  • 2339 independent reflections

  • 1847 reflections with I > 2[sigma](I)

  • Rint = 0.042
Refinement

  • R[F2 > 2[sigma](F2)] = 0.036

  • wR(F2) = 0.102

  • S = 1.04

  • 2339 reflections

  • 160 parameters

  • 3 restraints

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

  • [Delta][rho]max = 0.28 e Å-3

  • [Delta][rho]min = -0.23 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O5-H5A...O4i 0.82 (1) 2.10 (1) 2.907 (2) 171 (3)
O5-H5B...O4ii 0.82 (1) 2.49 (2) 3.095 (2) 131 (2)
C8-H8...O2iii 0.93 2.47 3.318 (2) 151
Symmetry codes: (i) [x, -y+1, z+{\script{1\over 2}}]; (ii) x, y, z+1; (iii) [x, -y+1, z-{\script{1\over 2}}].

Data collection: APEX2 (Bruker, 2007[Bruker. (2007). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2007[Bruker. (2007). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008b[Sheldrick, G. M. (2008b). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008b[Sheldrick, G. M. (2008b). 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: SHELXL97.

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: PV2422 ).

Acknowledgements

SS is grateful to the University of Hong Kong for providing facilities for crystallographic studies.

References

Barooah, N., Sarma, R. J., Batsanov, A. S. & Baruah, J. B. (2006). Polyhedron, 25, 17-24.  [CrossRef] [ChemPort]
Bruker. (2007). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
Khan, M. N. & Ismail, N. H. (2002). J. Chem. Res. 12, 593-595.  [CrossRef]
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. (2008a). SADABS. University of Göttingen, Germany.
Sheldrick, G. M. (2008b). Acta Cryst. A64, 112-122.  [CrossRef] [details]

Acta Cryst (2011). E67, m1102-m1103   [ doi:10.1107/S1600536811027851 ]

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