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Volume 69 
Part 12 
Pages m664-m665  
December 2013  

Received 3 November 2013
Accepted 7 November 2013
Online 16 November 2013

Key indicators
Single-crystal X-ray study
T = 200 K
Mean [sigma](C-C) = 0.006 Å
R = 0.032
wR = 0.074
Data-to-parameter ratio = 15.1
Details
Open access

Poly[[mu]3-aqua-aqua-[mu]5-(4-nitro­benzoato)-caesium]

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 complex, [Cs(C7H4NO2)(H2O)2]n, the caesium salt of 4-nitro­benzoic acid, the irregular CsO9 coordination sphere comprises three bridging nitro O-atom donors, a bidentate carboxyl­ate O,O'-chelate inter­action, a triple-bridging water mol­ecule and a monodentate water mol­ecule. A three-dimensional framework polymer is generated, within which there are water-carboxyl­ate O-H...O and water-water O-H...O hydrogen-bonding inter­actions.

Related literature

For structures of alkali metal salts of 4-nitro­benzoic acid, see: Turowska-Tyrk et al. (1988[Turowska-Tyrk, I., Krygowski, T. M., Gdaniec, M., Häfelinger, G. & Ritter, G. (1988). J. Mol. Struct. 172, 401-412.]) (Na); Srivastava & Speakman (1961[Srivastava, H. N. & Speakman, J. C. (1961). J. Chem. Soc. pp. 1151-1163.]) (K). For the structures of Na, K and Cs complexes with 4-nitro­anthranilic acid, see: Smith & Wermuth (2011[Smith, G. & Wermuth, U. D. (2011). Acta Cryst. E67, m1047-m1048.]); Smith (2013[Smith, G. (2013). Acta Cryst. C69. In the press. doi:10.1107/S0108270113028977.]). For the structures of the 4-nitro­benzoic acid polymorphs, see: Groth (1980[Groth, P. (1980). Acta Chem. Scand. Ser. A, 34, 229-230.]); Tonogaki et al. (1993[Tonogaki, M., Kawata, T., Ohba, S., Iwata, Y. & Shibuya, I. (1993). Acta Cryst. B49, 1031-1039.]); Bolte (2009[Bolte, M. (2009). Private communication (refcode NBZOAC011). CCDC, Cambridge, England.]).

[Scheme 1]

Experimental

Crystal data
  • [Cs(C7H4NO2)(H2O)2]

  • Mr = 335.05

  • Monoclinic, P 21 /n

  • a = 6.0700 (3) Å

  • b = 7.1073 (4) Å

  • c = 24.2183 (13) Å

  • [beta] = 94.035 (5)°

  • V = 1042.22 (10) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 3.56 mm-1

  • T = 200 K

  • 0.28 × 0.18 × 0.05 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 = 0.604, Tmax = 0.980

  • 6334 measured reflections

  • 2057 independent reflections

  • 1836 reflections with I > 2[sigma](I)

  • Rint = 0.036

Refinement
  • R[F2 > 2[sigma](F2)] = 0.032

  • wR(F2) = 0.074

  • S = 1.15

  • 2057 reflections

  • 136 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.56 e Å-3

  • [Delta][rho]min = -0.67 e Å-3

Table 1
Selected bond lengths (Å)

Cs1-O1W 3.126 (3)
Cs1-O2W 3.253 (3)
Cs1-O41 3.244 (4)
Cs1-O2Wi 3.220 (3)
Cs1-O42i 3.248 (4)
Cs1-O11ii 3.215 (3)
Cs1-O12ii 3.338 (4)
Cs1-O2Wiii 3.047 (4)
Cs1-O41iii 3.310 (4)
Symmetry codes: (i) x-1, y, z; (ii) [-x+{\script{1\over 2}}, y+{\script{1\over 2}}, -z+{\script{1\over 2}}]; (iii) -x+1, -y, -z+1.

Table 2
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O1W-H11W...O12iv 0.82 1.88 2.694 (5) 174
O1W-H12W...O11v 0.93 1.81 2.728 (4) 173
O2W-H21W...O1Wvi 0.79 1.99 2.749 (5) 162
O2W-H22W...O11iv 0.84 1.91 2.753 (5) 174
Symmetry codes: (iv) [x+{\script{1\over 2}}, -y+{\script{1\over 2}}, z+{\script{1\over 2}}]; (v) [x-{\script{1\over 2}}, -y+{\script{1\over 2}}, z+{\script{1\over 2}}]; (vi) -x+1, -y+1, -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: SIR92 (Altomare et al., 1993[Altomare, A., Cascarano, G., Giacovazzo, C. & Guagliardi, A. (1993). J. Appl. Cryst. 26, 343-350.]); 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: LH5666 ).


Acknowledgements

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

References

Agilent (2012). CrysAlis PRO. Agilent Technologies Ltd, Yarnton, England.
Altomare, A., Cascarano, G., Giacovazzo, C. & Guagliardi, A. (1993). J. Appl. Cryst. 26, 343-350.  [CrossRef] [Web of Science] [IUCr Journals]
Bolte, M. (2009). Private communication (refcode NBZOAC011). CCDC, Cambridge, England.
Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.  [Web of Science] [CrossRef] [ChemPort] [IUCr Journals]
Groth, P. (1980). Acta Chem. Scand. Ser. A, 34, 229-230.  [CrossRef]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [ChemPort] [IUCr Journals]
Smith, G. (2013). Acta Cryst. C69. In the press. doi:10.1107/S0108270113028977.
Smith, G. & Wermuth, U. D. (2011). Acta Cryst. E67, m1047-m1048.  [CSD] [CrossRef] [ChemPort] [IUCr Journals]
Spek, A. L. (2009). Acta Cryst. D65, 148-155.  [Web of Science] [CrossRef] [ChemPort] [IUCr Journals]
Srivastava, H. N. & Speakman, J. C. (1961). J. Chem. Soc. pp. 1151-1163.
Tonogaki, M., Kawata, T., Ohba, S., Iwata, Y. & Shibuya, I. (1993). Acta Cryst. B49, 1031-1039.  [CSD] [CrossRef] [IUCr Journals]
Turowska-Tyrk, I., Krygowski, T. M., Gdaniec, M., Häfelinger, G. & Ritter, G. (1988). J. Mol. Struct. 172, 401-412.  [ChemPort]


Acta Cryst (2013). E69, m664-m665   [ doi:10.1107/S1600536813030638 ]

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