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

Tabatabaee, M.; Tahriri, M.; Tahriri, M.; Dušek, M.; Fejfarová, K.

doi:10.1107/S1600536811018204

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 (C-C) = 0.002 Å
R = 0.024
wR = 0.077
Data-to-parameter ratio = 10.8
Details

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

Masoumeh Tabatabaee,^a ^* Marjan Tahriri,^a Mozhgan Tahriri,^a Michal Dusek ^b and Karla Fejfarová ^b

^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 Zn^II 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-HO, N-HO and C-HO 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,b). For related sturctures, see: Tabatabaee et al. (2009); Ranjbar et al. (2002); Moghimi et al. (2005).

Experimental

Crystal data

(C₅H₈N₃)₂[Zn(C₇H₃NO₄)₂]·H₂O
M_r = 633.9
Monoclinic, P 2₁ /c
a = 8.2940 (3) Å
b = 13.2368 (4) Å
c = 23.8063 (7) Å
= 104.995 (3)°
V = 2524.60 (14) Å³
Z = 4
Cu K radiation
= 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 $[Oxford Diffraction (2009). CrysAlis PRO. Oxford Diffraction Ltd, Oxfordshire, England.]$ ) T_min = 0.142, T_max = 1
66673 measured reflections
4502 independent reflections
4175 reflections with I > 3(I)
R_int = 0.031

Refinement

R[F² > 2(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
_max = 0.20 e Å^-3
_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-HA	D-H	HA	DA	D-HA
C10-H10O3ⁱ	0.96	2.49	3.1769 (16)	129
C18-H18O4	0.96	2.59	3.3556 (16)	137
C22-H22O3ⁱⁱ	0.96	2.59	3.3789 (17)	139
N3-H3nO8ⁱⁱ	0.854 (13)	1.948 (13)	2.7845 (13)	166.0 (16)
N4-H4nO4ⁱⁱⁱ	0.845 (17)	2.096 (17)	2.9287 (16)	168.4 (14)
N4-H4mO7ⁱⁱ	0.838 (14)	2.357 (14)	3.1874 (14)	171.0 (17)
N5-H5nO4	0.878 (15)	2.206 (14)	3.0600 (14)	164.2 (15)
N5-H5mO9^iv	0.872 (15)	2.066 (15)	2.9203 (15)	166.3 (17)
N6-H6nO6^v	0.884 (14)	1.763 (14)	2.6381 (13)	169.9 (15)
N7-H7nO2^vi	0.866 (15)	2.032 (15)	2.8818 (15)	166.8 (17)
N8-H8nO2^vii	0.840 (18)	2.085 (18)	2.9206 (17)	172.4 (17)
O9-H9oO1^v	0.83 (2)	2.06 (2)	2.8936 (14)	174 (2)
O9-H9pO8^viii	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); program(s) used to refine structure: JANA2006 (Petrícek et al., 2007); molecular graphics: DIAMOND (Brandenburg & Putz, 2005); software used to prepare material for publication: JANA2006.

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.
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.
Moghimi, A., Sharif, M. A., Shokrollahic, A., Shamsipurc, M. & Aghabozorg, H. (2005). Z. Anorg. Allg. Chem. 631, 902-908.
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.
Tabatabaee, M., Aghabozorg, H., Attar Gharamaleki, J. & Sharif, M. A. (2009). Acta Cryst. E65, m473-m474.

metal-organic compounds