Nitrato(1,10-phenanthroline)(1H-1,2,4-triazole-3-carboxyl­ato)copper(II)

Jie Zhu; Xian-Hong Yin; Ya-Yan Wei; Ru-Wen Qin; Cui-Wu Lin; Hong-Feng Nong

doi:10.1107/S1600536808001803

. 2008 Jan 23;64(Pt 2):m392. doi: 10.1107/S1600536808001803

Nitrato(1,10-phenanthroline)(1H-1,2,4-triazole-3-carboxylato)copper(II)

Jie Zhu ^a,^b, Xian-Hong Yin ^a,^b,^*, Ya-Yan Wei ^a, Ru-Wen Qin ^a, Cui-Wu Lin ^b, Hong-Feng Nong ^a

PMCID: PMC2960337 PMID: 21201343

Abstract

In the title complex, [Cu(C₃H₂N₃O₂)(NO₃)(C₁₂H₈N₂)], the Cu^II ion is coordinated by an N and an O atom from a bidentate 1H-1,2,4-triazole-3-carboxylate (TRIA) ligand, two N atoms from a 1,10-phenanthroline (phen) ligand, and an O atom from a nitrate ligand in a slightly distorted square-pyramidal environment. In the crystal structure, intermolecular N—H⋯O hydrogen bonds link molecules into one-dimensional chains propagating along the b axis direction.

Related literature

For related literature, see: Guo & Wang (2005 ▶); Zhu et al. (2007 ▶); Zhu, Yin, Feng, Zhang et al. (2008 ▶); Zhu, Yin, Feng, Hu et al. (2008 ▶).

Experimental

Crystal data

[Cu(C₃H₂N₃O₂)(NO₃)(C₁₂H₈N₂)]
M _r = 417.83
Monoclinic,
a = 12.3779 (14) Å
b = 12.6444 (15) Å
c = 10.0196 (10) Å
β = 107.416 (2)°
V = 1496.3 (3) Å³
Z = 4
Mo Kα radiation
μ = 1.51 mm⁻¹
T = 298 (2) K
0.34 × 0.30 × 0.25 mm

Data collection

Bruker SMART CCD diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T _min = 0.628, T _max = 0.704
7489 measured reflections
2601 independent reflections
2102 reflections with I > 2σ(I)
R _int = 0.033

Refinement

R[F ² > 2σ(F ²)] = 0.029
wR(F ²) = 0.086
S = 1.06
2601 reflections
244 parameters
H-atom parameters constrained
Δρ_max = 0.31 e Å⁻³
Δρ_min = −0.29 e Å⁻³

Data collection: SMART (Siemens, 1996 ▶); cell refinement: SAINT (Siemens, 1996 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: PLATON (Spek, 2003 ▶); software used to prepare material for publication: SHELXTL (Sheldrick, 2008 ▶).

Supplementary Material

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536808001803/lh2590sup1.cif

e-64-0m392-sup1.cif^{(21.3KB, cif)}

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808001803/lh2590Isup2.hkl

e-64-0m392-Isup2.hkl^{(127.8KB, hkl)}

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

Table 1. Selected bond lengths (Å).

Cu1—O1	1.9540 (19)
Cu1—N4	1.988 (2)
Cu1—N3	2.005 (2)
Cu1—N5	2.015 (2)
Cu1—O3	2.315 (2)

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Table 2. Hydrogen-bond geometry (Å, °).

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N1—H1⋯O2ⁱ	0.86	1.92	2.775 (3)	172

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Symmetry code: (i) Inline graphic .

Acknowledgments

The authors thank the National Natural Science Foundation of China (grant No. 20761002). This research was also sponsored by the Talented Highland Research Programme of Guangxi University, the Science Foundation of the State Ethnic Affairs Commission (grant No. 07GX05), the Development Foundation Guangxi Research Institute of Chemical Industry, the Ministry of Education, Science and Technology Key Projects (grant No. 205121), and the Science Foundation of Guangxi University for Nationalities (grant Nos. 0409032, 0409012, 0509ZD047), People’s Republic of China.

supplementary crystallographic information

Comment

In connection with our on-going studies in coordination chemistry (Zhu et al., 2007; Zhu, Yin, Feng, Hu et al., 2008; Zhu, Yin, Feng, Zhang et al., 2008) and the biological importance of triazole molecules (Guo et al., 2005), the crystal structure of a new ternary Cu(II) complex with 1H-1,2,4-triazole-3-carboxylate (TRIA), 1,10-phenanthroline (phen) and NO₃ ligands is described. The molecular structure of the title compound is shown in Fig. 1. The Cu^II ion is bis-chelated by an N and an O atom, from a TRIA ligand, two N atoms from the chelating phen ligand, and the coordination geometry is completed by a O atom from an NO₃ ligand. The atom O3 from the NO₃ ligand occupies the apical site in a slightly distorted square-pyramidal ON₃O coordination environment. The primary intermolecular contacts in the crystal structure are of the type N—H···O and involve the non-coordinating O atom of the carbonyl group and the N—H group of the TRIA ligand.

Experimental

CuNO₃.3H₂O (0.5 mmol, 120.8 mg) dissolved in distilled water (5 ml) was added with stirring at 323 K to 1H-1,2,4-triazole-3-carboxylic acid (0.5 mmol, 56.5 mg) also dissolved in distilled water (15 ml). The resulting blue solution was allowed to react for 30 min and 1,10-phenanthroline (0.5 mmol, 99.1 mg) dissolved in ethanol (5 ml) was added. Dark-blue crystals suitable for X-ray analysis were obtained by slow evaporation over a period of one month (yield 55%). Analysis. Found: C 43.28, H 2.22, N 20.33, O 19.01%. C₁₅H₁₀CuN₆O₅ requires: C 43.12, H 2.41, N 20.11, O 19.15%.