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Volume 67 
Part 6 
Pages m769-m770  
June 2011  

Received 10 May 2011
Accepted 13 May 2011
Online 20 May 2011

Key indicators
Single-crystal X-ray study
T = 120 K
Mean [sigma](C-C) = 0.002 Å
R = 0.024
wR = 0.077
Data-to-parameter ratio = 10.8
Details
Open access

Bis(2,6-diaminopyridinium) bis(pyridine-2,6-dicarboxylato)zincate(II) monohydrate

aDepartment of Chemistry,Yazd Branch, Islamic Azad University, Yazd, Iran, and bInstitute of Physics ASCR, v.v.i., Na Slovance 2, 182 21 Praha 8, Czech Republic
Correspondence e-mail: tabatabaee45m@yahoo.com

In the title hydrated molecular salt, (C5H8N3)2[Zn(C7H3NO4)2]·H2O, the ZnII atom is coordinated by two O,N,O'-tridentate pyridine-2,6-dicarboxylate dianions, generating a slightly distorted trans-ZnN2O4 octahedral coordination geometry for the metal ion. In the crystal, a network of O-H...O, N-H...O and C-H...O hydrogen bonds involving the cations, anions and water molecules results in a three-dimensional network.

Related literature

For isostructural molecular salts with Co and Ni, see: Moghimi et al. (2002a[Moghimi, A., Ranjbar, M., Aghabozorg, H., Jalali, F., Shamsipur, M. & Chadha, K. K. (2002a). J. Chem. Res. pp. 477-479.],b[Moghimi, A., Ranjbar, M., Aghabozorg, H., Jalali, F., Shamsipur, M. & Chadha, K. K. (2002b). Can. J. Chem. 80, 1687-1696.]). For related sturctures, see: Tabatabaee et al. (2009[Tabatabaee, M., Aghabozorg, H., Attar Gharamaleki, J. & Sharif, M. A. (2009). Acta Cryst. E65, m473-m474.]); Ranjbar et al. (2002[Ranjbar, M., Moghimi, A., Aghabozorg, H. & Yap, G. P. A. (2002). Anal. Sci. (Jpn), 18, 219-220.]); Moghimi et al. (2005[Moghimi, A., Sharif, M. A., Shokrollahic, A., Shamsipurc, M. & Aghabozorg, H. (2005). Z. Anorg. Allg. Chem. 631, 902-908.]).

[Scheme 1]

Experimental

Crystal data
  • (C5H8N3)2[Zn(C7H3NO4)2]·H2O

  • Mr = 633.9

  • Monoclinic, P 21 /c

  • a = 8.2940 (3) Å

  • b = 13.2368 (4) Å

  • c = 23.8063 (7) Å

  • [beta] = 104.995 (3)°

  • V = 2524.60 (14) Å3

  • Z = 4

  • Cu K[alpha] radiation

  • [mu] = 1.99 mm-1

  • T = 120 K

  • 0.26 × 0.19 × 0.10 mm

Data collection
  • Oxford Diffraction Xcalibur diffractometer with an Atlas (Gemini ultra Cu) detector

  • Absorption correction: multi-scan (CrysAlis PRO; Oxford Diffraction, 2009[Oxford Diffraction (2009). CrysAlis PRO. Oxford Diffraction Ltd, Oxfordshire, England.]) Tmin = 0.142, Tmax = 1

  • 66673 measured reflections

  • 4502 independent reflections

  • 4175 reflections with I > 3[sigma](I)

  • Rint = 0.031

Refinement
  • R[F2 > 2[sigma](F2)] = 0.024

  • wR(F2) = 0.077

  • S = 1.61

  • 4502 reflections

  • 415 parameters

  • 12 restraints

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

  • [Delta][rho]max = 0.20 e Å-3

  • [Delta][rho]min = -0.32 e Å-3

Table 1
Selected bond lengths (Å)

Zn1-O1 2.1725 (10)
Zn1-O3 2.1886 (11)
Zn1-O5 2.2595 (9)
Zn1-O7 2.2372 (8)
Zn1-N1 2.0107 (11)
Zn1-N2 2.0001 (11)

Table 2
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
C10-H10...O3i 0.96 2.49 3.1769 (16) 129
C18-H18...O4 0.96 2.59 3.3556 (16) 137
C22-H22...O3ii 0.96 2.59 3.3789 (17) 139
N3-H3n...O8ii 0.854 (13) 1.948 (13) 2.7845 (13) 166.0 (16)
N4-H4n...O4iii 0.845 (17) 2.096 (17) 2.9287 (16) 168.4 (14)
N4-H4m...O7ii 0.838 (14) 2.357 (14) 3.1874 (14) 171.0 (17)
N5-H5n...O4 0.878 (15) 2.206 (14) 3.0600 (14) 164.2 (15)
N5-H5m...O9iv 0.872 (15) 2.066 (15) 2.9203 (15) 166.3 (17)
N6-H6n...O6v 0.884 (14) 1.763 (14) 2.6381 (13) 169.9 (15)
N7-H7n...O2vi 0.866 (15) 2.032 (15) 2.8818 (15) 166.8 (17)
N8-H8n...O2vii 0.840 (18) 2.085 (18) 2.9206 (17) 172.4 (17)
O9-H9o...O1v 0.83 (2) 2.06 (2) 2.8936 (14) 174 (2)
O9-H9p...O8viii 0.866 (19) 1.928 (19) 2.7462 (14) 157.1 (18)
Symmetry codes: (i) -x+1, -y, -z+1; (ii) [-x+2, y+{\script{1\over 2}}, -z+{\script{3\over 2}}]; (iii) [-x+1, y+{\script{1\over 2}}, -z+{\script{3\over 2}}]; (iv) [-x+1, y-{\script{1\over 2}}, -z+{\script{3\over 2}}]; (v) -x+1, -y+1, -z+1; (vi) [x, -y+{\script{3\over 2}}, z+{\script{1\over 2}}]; (vii) -x+2, -y+1, -z+1; (viii) x-1, y+1, z.

Data collection: CrysAlis PRO (Oxford Diffraction, 2009[Oxford Diffraction (2009). CrysAlis PRO. Oxford Diffraction Ltd, Oxfordshire, England.]); cell refinement: CrysAlis PRO; data reduction: CrysAlis PRO; program(s) used to solve structure: SIR2002 (Burla et al., 2003[Burla, M. C., Camalli, M., Carrozzini, B., Cascarano, G. L., Giacovazzo, C., Polidori, G. & Spagna, R. (2003). J. Appl. Cryst. 36, 1103.]); program(s) used to refine structure: JANA2006 (Petrícek et al., 2007)[Petrícek, V., Dusek, M. & Palatinus, L. (2007). JANA2006. Institute of Physics, Praha, Czech Republic.]; molecular graphics: DIAMOND (Brandenburg & Putz, 2005[Brandenburg, K. & Putz, H. (2005). DIAMOND. Crystal Impact GbR, Bonn, Germany.]); software used to prepare material for publication: JANA2006[Petrícek, V., Dusek, M. & Palatinus, L. (2007). JANA2006. Institute of Physics, Praha, Czech Republic.].


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: HB5879 ).


Acknowledgements

This research was supported by the Islamic Azad University, Yazd Branch (grant title: Synthesis and characterization of new complexes of zinc, nickel and cadmium with polynitrogen-containing ligands) and the project Praemium Academiae of the Academy of Sciences of the Czech Republic.

References

Brandenburg, K. & Putz, H. (2005). DIAMOND. Crystal Impact GbR, Bonn, Germany.
Burla, M. C., Camalli, M., Carrozzini, B., Cascarano, G. L., Giacovazzo, C., Polidori, G. & Spagna, R. (2003). J. Appl. Cryst. 36, 1103.  [CrossRef] [details]
Moghimi, A., Ranjbar, M., Aghabozorg, H., Jalali, F., Shamsipur, M. & Chadha, K. K. (2002a). J. Chem. Res. pp. 477-479.
Moghimi, A., Ranjbar, M., Aghabozorg, H., Jalali, F., Shamsipur, M. & Chadha, K. K. (2002b). Can. J. Chem. 80, 1687-1696.  [ChemPort]
Moghimi, A., Sharif, M. A., Shokrollahic, A., Shamsipurc, M. & Aghabozorg, H. (2005). Z. Anorg. Allg. Chem. 631, 902-908.  [CSD] [CrossRef] [ChemPort]
Oxford Diffraction (2009). CrysAlis PRO. Oxford Diffraction Ltd, Oxfordshire, England.
Petrícek, V., Dusek, M. & Palatinus, L. (2007). JANA2006. Institute of Physics, Praha, Czech Republic.
Ranjbar, M., Moghimi, A., Aghabozorg, H. & Yap, G. P. A. (2002). Anal. Sci. (Jpn), 18, 219-220.  [ChemPort]
Tabatabaee, M., Aghabozorg, H., Attar Gharamaleki, J. & Sharif, M. A. (2009). Acta Cryst. E65, m473-m474.  [CSD] [CrossRef] [details]


Acta Cryst (2011). E67, m769-m770   [ doi:10.1107/S1600536811018204 ]

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