(3-Acetyl-5-carboxyl­ato-4-methyl-1H-pyrazol-1-ido-κ2N1,O5)aqua­[(pyridin-2-yl)methanamine-κ2N,N′]copper(II)

Malinkin, S.; Pavlenko, V.A.; Gumienna-Kontecka, E.; Prisyazhnaya, E.V.; Iskenderov, T.S.

doi:10.1107/S1600536812044959

Volume 68
Part 12
Pages m1455-m1456
December 2012

Received 18 October 2012
Accepted 30 October 2012
Online 3 November 2012

Key indicators
Single-crystal X-ray study
T = 120 K
Mean (C-C) = 0.002 Å
R = 0.027
wR = 0.074
Data-to-parameter ratio = 26.3
Details

(3-Acetyl-5-carboxylato-4-methyl-1H-pyrazol-1-ido-²N¹,O⁵)aqua[(pyridin-2-yl)methanamine-²N,N']copper(II)

Sergey Malinkin,^a ^* Vadim A. Pavlenko,^a Elzbieta Gumienna-Kontecka,^b Elena V. Prisyazhnaya ^c and Turganbay S. Iskenderov ^a

^aDepartment of Chemistry, Kyiv National Taras Shevchenko University, Volodymyrska Str. 64, 01601 Kiev, Ukraine,^bFaculty of Chemistry, University of Wroclaw, F. Joliot-Curie Str. 14, 50-383, Wroclaw, Poland, and ^cDepartment of Chemistry, Kyiv National University of Construction and Architecture, Povitroflotsky Avenue 31, 03680 Kiev, Ukraine
Correspondence e-mail: malinachem@mail.ru

In the title compound, [Cu(C₇H₆N₂O₃)(C₆H₈N₂)(H₂O)], the Cu^II ion is in a distorted square-pyramidal N₃O₂ environment formed by two bidentate chelating ligands in the equatorial coordination sites and one water molecule in the apical direction. In the crystal, O-HO, N-HO and O-HN hydrogen bonds link the complex molecules into a three-dimensional supramolecular network.

Related literature

For applications of related pyrazoles, see: Sachse et al. (2008); Penkova et al. (2009). For synthetic and structural studies of 3,5-disubstituted 1H-pyrazoles and their metal complexes, see: Malinkin et al. (2011, 2012). For related structures, see: Fritsky et al. (2004); Kanderal et al. (2005); Krämer & Fritsky (2000); Moroz et al. (2010); Sliva et al. (1997); Wörl et al. (2005a,b).

Experimental

Crystal data

[Cu(C₇H₆N₂O₃)(C₆H₈N₂)(H₂O)]
M_r = 355.84
Triclinic, $[P \overline 1]$
a = 7.3063 (2) Å
b = 8.3258 (5) Å
c = 13.1260 (7) Å
= 90.695 (6)°
= 105.935 (4)°
= 110.232 (4)°
V = 715.32 (6) Å³
Z = 2
Mo K radiation
= 1.55 mm^-1
T = 120 K
0.36 × 0.23 × 0.13 mm

Data collection

Nonius KappaCCD diffractometer
Absorption correction: multi-scan (DENZO/SCALEPACK; Otwinowski & Minor, 1997) T_min = 0.955, T_max = 0.987
13527 measured reflections
5715 independent reflections
4833 reflections with I > 2(I)
R_int = 0.016

Refinement

R[F² > 2(F²)] = 0.027
wR(F²) = 0.074
S = 1.07
5715 reflections
217 parameters
H atoms treated by a mixture of independent and constrained refinement
_max = 0.72 e Å^-3
_min = -0.32 e Å^-3

Table 1
Selected bond lengths (Å)

Cu1-N1	1.9451 (9)
Cu1-N3	1.9973 (9)
Cu1-N4	2.0048 (10)
Cu1-O1	1.9874 (8)
Cu1-O4	2.3492 (8)

Table 2
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
O4-H1O4O2ⁱ	0.78 (2)	1.90 (2)	2.6782 (11)	176 (2)
O4-H2O4N2ⁱⁱ	0.717 (18)	2.049 (18)	2.7581 (12)	169.7 (19)
N4-H1N4O4ⁱⁱ	0.849 (17)	2.055 (17)	2.8542 (12)	156.6 (16)
N4-H2N4O1ⁱⁱⁱ	0.84 (2)	2.50 (2)	3.1017 (13)	128.6 (16)
Symmetry codes: (i) -x+2, -y+1, -z; (ii) -x+1, -y, -z; (iii) -x+1, -y+1, -z.

Data collection: COLLECT (Nonius, 2000); cell refinement: DENZO/SCALEPACK (Otwinowski & Minor, 1997); data reduction: DENZO/SCALEPACK; program(s) used to solve structure: SIR2004 (Burla et al., 2005); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg, 2009); software used to prepare material for publication: SHELXL97.

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: XU5636 ).

Acknowledgements

Financial support from the State Fund for Fundamental Researches of Ukraine (grant No. F40.3/041) and the Swedish Institute (Visby Program) is gratefully acknowledged.

References

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