Dipyridinium diaqua­bis­(pyrazole-3,5-di­carboxyl­ato-κ2N,O)cuprate(II) dihydrate

Si, Y.

doi:10.1107/S1600536812046508

Volume 68
Part 12
Pages m1497-m1498
December 2012

Received 30 October 2012
Accepted 10 November 2012
Online 17 November 2012

Key indicators
Single-crystal X-ray study
T = 273 K
Mean (C-C) = 0.009 Å
R = 0.075
wR = 0.154
Data-to-parameter ratio = 10.9
Details

Dipyridinium diaquabis(pyrazole-3,5-dicarboxylato-²N,O)cuprate(II) dihydrate

Youtao Si ^a,^b ^*

^aState Key Laboratory Breeding Base of Humid Subtropical Mountain Ecology, College of Geographical Sciences, Fujian Normal University, Fuzhou 350007, People's Republic of China, and ^bUniversité Européenne de Bretagne, Université de Bretagne Occidentale, CS 93837, 29238 Brest Cedex 3, France
Correspondence e-mail: siyoutao@hotmail.com

In the mononuclear title salt, (C₅H₆N)₂[Cu(C₅H₂N₂O₄)₂(H₂O)₂]·2H₂O, the Cu^II ion is located on an inversion centre and is coordinated by two chelating pyrazole-3,5-dicarboxylate anions and two water molecules, forming a Jahn-Teller-distorted CuN₂O₄ octahedron. O-HO and N-HO hydrogen bonds are formed between water molecules, complex anions and the pyridine counter-cations, leading to the formation of layers parallel to (100). The layers are held together by weak C-HO hydrogen bonds.

Related literature

For more information on ligands derived from pyrazole-3,5-dicarboxylic acid, see: King et al. (2004). For the bond-valence method, see: Brown (2002).

Experimental

Crystal data

(C₅H₆N)₂[Cu(C₅H₂N₂O₄)₂(H₂O)₂]·2H₂O
M_r = 603.99
Monoclinic, P 2₁ /c
a = 9.3531 (4) Å
b = 7.3521 (1) Å
c = 17.9903 (7) Å
= 95.600 (2)°
V = 1231.20 (7) Å³
Z = 2
Mo K radiation
= 0.96 mm^-1
T = 273 K
0.34 × 0.18 × 0.06 mm

Data collection

Bruker SMART CCD diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) T_min = 0.735, T_max = 0.944
3386 measured reflections
2106 independent reflections
1802 reflections with I > 2(I)
R_int = 0.038

Refinement

R[F² > 2(F²)] = 0.075
wR(F²) = 0.154
S = 1.26
2106 reflections
193 parameters
5 restraints
H atoms treated by a mixture of independent and constrained refinement
_max = 0.50 e Å^-3
_min = -0.41 e Å^-3

Table 1
Selected geometric parameters (Å, °)

Cu1-O4	1.959 (4)
Cu1-N2	2.006 (4)
Cu1-O5	2.539 (5)

O4-Cu1-N2	81.99 (16)
O4-Cu1-O5	90.92 (17)
N2-Cu1-O5	86.97 (17)

Table 2
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
N1-H1O6ⁱ	0.86	1.99	2.783 (6)	154
O5-H3AO3ⁱⁱ	0.81 (4)	1.95 (4)	2.764 (6)	175 (8)
O5-H3BO2ⁱⁱⁱ	0.82 (2)	2.04 (3)	2.845 (6)	170 (7)
O6-H4AO4	0.82 (5)	1.96 (5)	2.735 (7)	159 (7)
O6-H4BO1ⁱⁱ	0.82 (6)	2.01 (6)	2.801 (6)	162 (7)
N3-H5O1^iv	0.87 (6)	1.81 (6)	2.665 (7)	171 (6)
C6-H6O5^v	0.93	2.55	3.247 (9)	132
C8-H8O3^vi	0.93	2.36	3.211 (8)	151
C10-H10O2^vii	0.93	2.58	3.231 (8)	128
Symmetry codes: (i) -x+1, -y+1, -z+1; (ii) -x+1, -y+2, -z+1; (iii) $[x, -y+{\script{3\over 2}}, z-{\script{1\over 2}}]$ ; (iv) $[x+1, -y+{\script{3\over 2}}, z-{\script{1\over 2}}]$ ; (v) x+1, y, z; (vi) x, y-1, z; (vii) $[x+1, -y+{\script{1\over 2}}, z-{\script{1\over 2}}]$ .

Data collection: SMART (Siemens, 1998); cell refinement: SAINT (Siemens, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: WinGX (Farrugia, 2012); software used to prepare material for publication: publCIF (Westrip, 2010).

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: WM2698 ).

Acknowledgements

The author thanks the Centre Nationale de la Recherche Scientique (CNRS) for financial support.

References

Brown, I. D. (2002). In The Chemical Bond in Inorganic Chemistry: The Bond Valence Model. Oxford University Press.
Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.
King, P., Clérac, R., Anson, C. E. & Powell, A. K. (2004). Dalton Trans. pp. 852-861.
Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Siemens (1998). SMART and SAINT. Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA.
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.

metal-organic compounds

Dipyridinium diaquabis(pyrazole-3,5-dicarboxylato-2N,O)cuprate(II) dihydrate