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Volume 67 
Part 5 
Page m587  
May 2011  

Received 5 February 2011
Accepted 6 March 2011
Online 13 April 2011

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Key indicators
Single-crystal X-ray study
T = 298 K
Mean [sigma](C-C) = 0.009 Å
R = 0.086
wR = 0.206
Data-to-parameter ratio = 17.5
Details
Open access

Propane-1,2-diaminium tris(pyridine-2,6-dicarboxylato-[kappa]3O2,N,O6)zirconate(IV) trihydrate

Hoda Pasdar,a* Shahrzad Shakiba,a Hossein Aghabozorga and Behrouz Notashb

aDepartment of Chemistry, Islamic Azad University, North Tehran Branch, Tehran, Iran, and bDepartment of Chemistry, Shahid Beheshti University, G. C., Evin, Tehran 1983963113, Iran
Correspondence e-mail: h_pasdar@iau-tnb.ac.ir

In the title compound, (C3H12N2)[Zr(C7H3NO4)3]·3H2O, the ZrIV cation is chelated by three pyridine-2,6-dicarboxylate anions in a distorted tricapped trigonal-prismatic environment. The crystal structure is stabilized by intermolecular N-H...O and O-H...O hydrogen bonds.

Related literature

For the background to proton-transfer compounds, see: Aghabozorg et al. (2008[Aghabozorg, H., Manteghi, F. & Sheshmani, S. (2008). J. Iran Chem. Soc. 5, 184-227.]). For related structures, see: Aghabozorg et al. (2005[Aghabozorg, H., Moghimi, A., Manteghi, F. & Ranjbar, M. (2005). Z. Anorg. Allg. Chem. 631, 909-913.]); Daneshvar et al. (2008[Daneshvar, S., Aghabozorg, H. & Manteghi, F. (2008). Acta Cryst. E64, m1308-m1309.]); Pasdar et al. (2010a[Pasdar, H., Heidari, S., Aghabozorg, H. & Notash, B. (2010a). Acta Cryst. E66, m1581.],b[Pasdar, H., Majdolashrafi, M., Aghabozorg, H. & Khavasi, H. R. (2010b). Acta Cryst. E66, o3043.], 2011a[Pasdar, H., Ebdam, A., Aghabozorg, H. & Notash, B. (2011a). Acta Cryst. E67, m294.],b[Pasdar, H., Sadat Kashani, S., Aghabozorg, H. & Notash, B. (2011b). Acta Cryst. E67, m193-m194.]).

[Scheme 1]

Experimental

Crystal data

  • (C3H12N2)[Zr(C7H3NO4)3]·3H2O

  • Mr = 716.73

  • Monoclinic, P 21 /n

  • a = 10.515 (2) Å

  • b = 19.195 (4) Å

  • c = 14.149 (3) Å

  • [beta] = 103.39 (3)°

  • V = 2778.1 (10) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 0.48 mm-1

  • T = 298 K

  • 0.25 × 0.15 × 0.15 mm
Data collection

  • Stoe IPDS II diffractometer

  • Absorption correction: numerical (X-SHAPE and X-RED32; Stoe & Cie, 2005[Stoe & Cie (2005). X-AREA, X-SHAPE and X-RED32. Stoe & Cie, Darmstadt, Germany.]) Tmin = 0.915, Tmax = 0.926

  • 21838 measured reflections

  • 7481 independent reflections

  • 5264 reflections with I > 2[sigma](I)

  • Rint = 0.133
Refinement

  • R[F2 > 2[sigma](F2)] = 0.086

  • wR(F2) = 0.206

  • S = 1.18

  • 7481 reflections

  • 427 parameters

  • 7 restraints

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

  • [Delta][rho]max = 1.09 e Å-3

  • [Delta][rho]min = -0.77 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O13-H13A...O14 0.80 (8) 2.10 (9) 2.745 (11) 138 (13)
O13-H13B...O2i 0.80 (4) 2.10 (8) 2.793 (8) 145 (12)
O14-H14A...O5ii 0.91 (8) 2.11 (9) 2.978 (7) 158 (12)
O14-H14B...O8 0.85 (4) 1.89 (5) 2.731 (9) 171 (14)
O15-H15A...O12 0.98 (9) 1.91 (10) 2.857 (8) 164 (12)
O15-H15B...O1iii 0.83 (4) 2.46 (7) 3.227 (9) 155 (13)
N4-H4A...O10iv 0.89 1.92 2.791 (8) 165
N4-H4B...O6ii 0.89 2.24 2.851 (7) 125
N4-H4C...O15v 0.89 2.04 2.864 (10) 154
N5-H5A...O13 0.89 1.94 2.769 (9) 154
N5-H5B...O6iv 0.89 2.18 2.844 (8) 131
N5-H5C...O4 0.89 1.91 2.776 (8) 163
Symmetry codes: (i) [-x+{\script{3\over 2}}, y+{\script{1\over 2}}, -z+{\script{1\over 2}}]; (ii) [x-{\script{1\over 2}}, -y+{\script{3\over 2}}, z+{\script{1\over 2}}]; (iii) -x+2, -y+1, -z+1; (iv) x-1, y, z; (v) -x+1, -y+1, -z+1.

Data collection: X-AREA (Stoe & Cie, 2005[Stoe & Cie (2005). X-AREA, X-SHAPE and X-RED32. Stoe & Cie, Darmstadt, Germany.]); cell refinement: X-AREA (Stoe & Cie, 2005[Stoe & Cie (2005). X-AREA, X-SHAPE and X-RED32. Stoe & Cie, Darmstadt, Germany.]); data reduction: X-AREA; 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: ORTEP-3 for Windows (Farrugia, 1997[Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.]); software used to prepare material for publication: WinGX (Farrugia, 1999[Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.]).

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: XU5157 ).

Acknowledgements

We are grateful to the Islamic Azad University, North Tehran Branch, for financial support.

References

Aghabozorg, H., Manteghi, F. & Sheshmani, S. (2008). J. Iran Chem. Soc. 5, 184-227.  [ChemPort]
Aghabozorg, H., Moghimi, A., Manteghi, F. & Ranjbar, M. (2005). Z. Anorg. Allg. Chem. 631, 909-913.  [CSD] [CrossRef] [ChemPort]
Daneshvar, S., Aghabozorg, H. & Manteghi, F. (2008). Acta Cryst. E64, m1308-m1309.  [CSD] [CrossRef] [details]
Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.  [CrossRef] [details]
Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.  [CrossRef] [ChemPort] [details]
Pasdar, H., Ebdam, A., Aghabozorg, H. & Notash, B. (2011a). Acta Cryst. E67, m294.  [CrossRef] [details]
Pasdar, H., Heidari, S., Aghabozorg, H. & Notash, B. (2010a). Acta Cryst. E66, m1581.  [CrossRef] [details]
Pasdar, H., Majdolashrafi, M., Aghabozorg, H. & Khavasi, H. R. (2010b). Acta Cryst. E66, o3043.  [CrossRef] [details]
Pasdar, H., Sadat Kashani, S., Aghabozorg, H. & Notash, B. (2011b). Acta Cryst. E67, m193-m194.  [CrossRef] [details]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Stoe & Cie (2005). X-AREA, X-SHAPE and X-RED32. Stoe & Cie, Darmstadt, Germany.

Acta Cryst (2011). E67, m587  [ doi:10.1107/S1600536811008488 ]

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