Acta Cryst. (2008). E64, m392 [ doi:10.1107/S1600536808001803 ]
In the title complex, [Cu(C3H2N3O2)(NO3)(C12H8N2)], the CuII 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.
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%.
H atoms were placed in calculated positions and included in the refinement in the riding-model approximation with N–H = 0.86 Å and C—H = 0.93 Å, and with Uiso(H) 1.2Ueq(C,N).
Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1996); data reduction: SAINT (Siemens, 1996); 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).
![[Figure 1]](./lh2590fig1thm.gif)
| Fig. 1. The molecular structure of the title compound showing 30% probability displacement ellipsoids and the atom-numbering scheme. |
![[Figure 2]](./lh2590fig2thm.gif)
| Fig. 2. Part of the crystal structure of the title compound showing hydrogen bonds as dashed lines. |
| [Cu(C3H2N3O2)(NO3)(C12H8N2)] | F000 = 844 |
| Mr = 417.83 | Dx = 1.855 Mg m−3 |
| Monoclinic, P21/c | Mo Kα radiation λ = 0.71073 Å |
| Hall symbol: -P 2ybc | Cell parameters from 3888 reflections |
| a = 12.3779 (14) Å | θ = 2.7–27.7º |
| b = 12.6444 (15) Å | µ = 1.51 mm−1 |
| c = 10.0196 (10) Å | T = 298 (2) K |
| β = 107.416 (2)º | Block, dark-blue |
| V = 1496.3 (3) Å3 | 0.34 × 0.30 × 0.25 mm |
| Z = 4 |
| Bruker SMART CCD diffractometer | 2601 independent reflections |
| Radiation source: fine-focus sealed tube | 2102 reflections with I > 2σ(I) |
| Monochromator: graphite | Rint = 0.033 |
| T = 298(2) K | θmax = 25.0º |
| φ and ω scans | θmin = 1.7º |
| Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −14→8 |
| Tmin = 0.628, Tmax = 0.704 | k = −14→15 |
| 7489 measured reflections | l = −11→11 |
| Refinement on F2 | Secondary atom site location: difference Fourier map |
| Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
| R[F2 > 2σ(F2)] = 0.030 | H-atom parameters constrained |
| wR(F2) = 0.086 | w = 1/[σ2(Fo2) + (0.0436P)2 + 0.8762P] where P = (Fo2 + 2Fc2)/3 |
| S = 1.06 | (Δ/σ)max = 0.001 |
| 2601 reflections | Δρmax = 0.31 e Å−3 |
| 244 parameters | Δρmin = −0.29 e Å−3 |
| Primary atom site location: structure-invariant direct methods | Extinction correction: none |
| [Cu(C3H2N3O2)(NO3)(C12H8N2)] | V = 1496.3 (3) Å3 |
| Mr = 417.83 | Z = 4 |
| Monoclinic, P21/c | Mo Kα |
| a = 12.3779 (14) Å | µ = 1.51 mm−1 |
| b = 12.6444 (15) Å | T = 298 (2) K |
| c = 10.0196 (10) Å | 0.34 × 0.30 × 0.25 mm |
| β = 107.416 (2)º |
| Bruker SMART CCD diffractometer | 2601 independent reflections |
| Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | 2102 reflections with I > 2σ(I) |
| Tmin = 0.628, Tmax = 0.704 | Rint = 0.033 |
| 7489 measured reflections |
| R[F2 > 2σ(F2)] = 0.030 | 244 parameters |
| wR(F2) = 0.086 | H-atom parameters constrained |
| S = 1.06 | Δρmax = 0.31 e Å−3 |
| 2601 reflections | Δρmin = −0.29 e Å−3 |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
| x | y | z | Uiso*/Ueq | ||
| Cu1 | 0.67882 (3) | 1.02713 (2) | 0.58353 (3) | 0.02944 (14) | |
| N1 | 0.57639 (19) | 1.32426 (17) | 0.6760 (2) | 0.0321 (5) | |
| H1 | 0.5704 | 1.3918 | 0.6815 | 0.039* | |
| N2 | 0.52709 (19) | 1.25284 (17) | 0.7412 (2) | 0.0309 (5) | |
| N3 | 0.62666 (18) | 1.17198 (17) | 0.6177 (2) | 0.0279 (5) | |
| N4 | 0.69970 (18) | 0.87706 (17) | 0.5374 (2) | 0.0277 (5) | |
| N5 | 0.78098 (19) | 1.05325 (17) | 0.4636 (2) | 0.0298 (5) | |
| N6 | 0.8485 (2) | 1.07924 (19) | 0.8885 (2) | 0.0360 (6) | |
| O1 | 0.56644 (17) | 0.98205 (14) | 0.6733 (2) | 0.0369 (5) | |
| O2 | 0.46508 (19) | 1.03880 (15) | 0.8074 (2) | 0.0449 (6) | |
| O3 | 0.83942 (18) | 1.03049 (17) | 0.7753 (2) | 0.0451 (5) | |
| O4 | 0.76459 (19) | 1.08825 (19) | 0.9301 (2) | 0.0512 (6) | |
| O5 | 0.9405 (2) | 1.1152 (2) | 0.9554 (3) | 0.0639 (7) | |
| C1 | 0.5273 (2) | 1.0534 (2) | 0.7344 (3) | 0.0304 (6) | |
| C2 | 0.5598 (2) | 1.1626 (2) | 0.7031 (3) | 0.0268 (6) | |
| C3 | 0.6344 (2) | 1.2759 (2) | 0.6036 (3) | 0.0315 (6) | |
| H3 | 0.6746 | 1.3093 | 0.5507 | 0.038* | |
| C4 | 0.6555 (2) | 0.7905 (2) | 0.5753 (3) | 0.0312 (6) | |
| H4A | 0.6063 | 0.7972 | 0.6290 | 0.037* | |
| C5 | 0.6811 (2) | 0.6898 (2) | 0.5364 (3) | 0.0355 (7) | |
| H5A | 0.6479 | 0.6306 | 0.5629 | 0.043* | |
| C6 | 0.7544 (2) | 0.6778 (2) | 0.4597 (3) | 0.0367 (7) | |
| H6 | 0.7714 | 0.6107 | 0.4336 | 0.044* | |
| C7 | 0.8041 (2) | 0.7676 (2) | 0.4206 (3) | 0.0300 (6) | |
| C8 | 0.7725 (2) | 0.8658 (2) | 0.4602 (3) | 0.0255 (6) | |
| C9 | 0.8155 (2) | 0.9609 (2) | 0.4195 (2) | 0.0261 (6) | |
| C10 | 0.8887 (2) | 0.9563 (2) | 0.3374 (3) | 0.0314 (6) | |
| C11 | 0.9255 (3) | 1.0523 (3) | 0.2966 (3) | 0.0403 (7) | |
| H11 | 0.9718 | 1.0534 | 0.2387 | 0.048* | |
| C12 | 0.8919 (3) | 1.1448 (2) | 0.3435 (3) | 0.0427 (8) | |
| H12 | 0.9169 | 1.2092 | 0.3190 | 0.051* | |
| C13 | 0.8209 (2) | 1.1429 (2) | 0.4275 (3) | 0.0375 (7) | |
| H13 | 0.8005 | 1.2066 | 0.4597 | 0.045* | |
| C14 | 0.8817 (2) | 0.7653 (2) | 0.3406 (3) | 0.0371 (7) | |
| H14 | 0.9051 | 0.7004 | 0.3153 | 0.044* | |
| C15 | 0.9220 (2) | 0.8549 (2) | 0.3007 (3) | 0.0368 (7) | |
| H15 | 0.9725 | 0.8508 | 0.2483 | 0.044* |
| U11 | U22 | U33 | U12 | U13 | U23 | |
| Cu1 | 0.0405 (2) | 0.01967 (19) | 0.0373 (2) | −0.00062 (14) | 0.02555 (16) | −0.00268 (14) |
| N1 | 0.0420 (14) | 0.0163 (11) | 0.0440 (13) | 0.0013 (10) | 0.0220 (12) | −0.0007 (10) |
| N2 | 0.0386 (13) | 0.0201 (11) | 0.0407 (13) | 0.0001 (10) | 0.0221 (11) | 0.0015 (10) |
| N3 | 0.0353 (13) | 0.0223 (11) | 0.0327 (12) | −0.0008 (9) | 0.0202 (10) | −0.0008 (9) |
| N4 | 0.0314 (12) | 0.0261 (12) | 0.0292 (11) | −0.0020 (10) | 0.0146 (10) | −0.0007 (10) |
| N5 | 0.0370 (13) | 0.0252 (12) | 0.0329 (12) | −0.0017 (10) | 0.0190 (11) | −0.0019 (10) |
| N6 | 0.0483 (16) | 0.0258 (12) | 0.0368 (14) | −0.0026 (11) | 0.0172 (13) | 0.0039 (11) |
| O1 | 0.0511 (13) | 0.0207 (10) | 0.0525 (12) | −0.0022 (8) | 0.0361 (11) | −0.0036 (9) |
| O2 | 0.0627 (15) | 0.0243 (11) | 0.0683 (14) | 0.0007 (9) | 0.0509 (12) | 0.0013 (10) |
| O3 | 0.0444 (13) | 0.0571 (15) | 0.0368 (11) | 0.0069 (10) | 0.0165 (10) | −0.0106 (10) |
| O4 | 0.0593 (15) | 0.0496 (14) | 0.0559 (14) | 0.0053 (11) | 0.0343 (12) | −0.0101 (11) |
| O5 | 0.0640 (17) | 0.0648 (17) | 0.0596 (15) | −0.0248 (14) | 0.0132 (13) | −0.0089 (13) |
| C1 | 0.0362 (16) | 0.0225 (13) | 0.0379 (15) | 0.0015 (11) | 0.0194 (13) | 0.0012 (12) |
| C2 | 0.0298 (14) | 0.0226 (14) | 0.0310 (14) | 0.0013 (11) | 0.0140 (12) | −0.0009 (11) |
| C3 | 0.0387 (16) | 0.0241 (14) | 0.0367 (15) | −0.0015 (12) | 0.0189 (13) | 0.0011 (12) |
| C4 | 0.0370 (16) | 0.0276 (14) | 0.0306 (14) | −0.0006 (12) | 0.0129 (13) | 0.0009 (11) |
| C5 | 0.0420 (17) | 0.0244 (14) | 0.0406 (16) | −0.0032 (12) | 0.0134 (14) | 0.0017 (12) |
| C6 | 0.0425 (18) | 0.0239 (14) | 0.0427 (16) | 0.0052 (12) | 0.0109 (14) | −0.0039 (12) |
| C7 | 0.0340 (15) | 0.0281 (15) | 0.0292 (14) | 0.0029 (12) | 0.0112 (12) | −0.0035 (11) |
| C8 | 0.0267 (14) | 0.0271 (14) | 0.0237 (13) | 0.0011 (11) | 0.0090 (11) | −0.0028 (11) |
| C9 | 0.0290 (14) | 0.0270 (14) | 0.0243 (13) | 0.0001 (11) | 0.0109 (11) | −0.0019 (11) |
| C10 | 0.0284 (15) | 0.0396 (17) | 0.0291 (14) | −0.0008 (12) | 0.0130 (12) | −0.0023 (12) |
| C11 | 0.0413 (18) | 0.0448 (19) | 0.0421 (17) | −0.0041 (14) | 0.0237 (15) | 0.0021 (14) |
| C12 | 0.0499 (19) | 0.0366 (17) | 0.0524 (19) | −0.0053 (14) | 0.0319 (16) | 0.0055 (14) |
| C13 | 0.0464 (18) | 0.0246 (15) | 0.0483 (18) | −0.0022 (12) | 0.0245 (15) | −0.0018 (13) |
| C14 | 0.0417 (17) | 0.0338 (16) | 0.0390 (16) | 0.0071 (13) | 0.0169 (14) | −0.0092 (13) |
| C15 | 0.0340 (16) | 0.0440 (18) | 0.0389 (16) | 0.0040 (13) | 0.0207 (13) | −0.0072 (13) |
| Cu1—O1 | 1.9540 (19) | C3—H3 | 0.9300 |
| Cu1—N4 | 1.988 (2) | C4—C5 | 1.396 (4) |
| Cu1—N3 | 2.005 (2) | C4—H4A | 0.9300 |
| Cu1—N5 | 2.015 (2) | C5—C6 | 1.362 (4) |
| Cu1—O3 | 2.315 (2) | C5—H5A | 0.9300 |
| N1—C3 | 1.314 (3) | C6—C7 | 1.402 (4) |
| N1—N2 | 1.361 (3) | C6—H6 | 0.9300 |
| N1—H1 | 0.8600 | C7—C8 | 1.395 (4) |
| N2—C2 | 1.305 (3) | C7—C14 | 1.424 (4) |
| N3—C3 | 1.329 (3) | C8—C9 | 1.423 (4) |
| N3—C2 | 1.363 (3) | C9—C10 | 1.396 (4) |
| N4—C4 | 1.329 (3) | C10—C11 | 1.401 (4) |
| N4—C8 | 1.359 (3) | C10—C15 | 1.427 (4) |
| N5—C13 | 1.329 (4) | C11—C12 | 1.371 (4) |
| N5—C9 | 1.362 (3) | C11—H11 | 0.9300 |
| N6—O5 | 1.223 (3) | C12—C13 | 1.387 (4) |
| N6—O4 | 1.234 (3) | C12—H12 | 0.9300 |
| N6—O3 | 1.267 (3) | C13—H13 | 0.9300 |
| O1—C1 | 1.266 (3) | C14—C15 | 1.347 (4) |
| O2—C1 | 1.225 (3) | C14—H14 | 0.9300 |
| C1—C2 | 1.497 (4) | C15—H15 | 0.9300 |
| O1—Cu1—N4 | 89.34 (8) | N4—C4—C5 | 121.7 (3) |
| O1—Cu1—N3 | 82.99 (8) | N4—C4—H4A | 119.2 |
| N4—Cu1—N3 | 169.22 (9) | C5—C4—H4A | 119.2 |
| O1—Cu1—N5 | 169.26 (8) | C6—C5—C4 | 120.3 (3) |
| N4—Cu1—N5 | 82.50 (9) | C6—C5—H5A | 119.9 |
| N3—Cu1—N5 | 104.10 (9) | C4—C5—H5A | 119.9 |
| O1—Cu1—O3 | 100.15 (8) | C5—C6—C7 | 119.3 (3) |
| N4—Cu1—O3 | 94.09 (8) | C5—C6—H6 | 120.3 |
| N3—Cu1—O3 | 94.71 (8) | C7—C6—H6 | 120.3 |
| N5—Cu1—O3 | 87.45 (8) | C8—C7—C6 | 117.2 (2) |
| C3—N1—N2 | 110.7 (2) | C8—C7—C14 | 118.2 (3) |
| C3—N1—H1 | 124.6 | C6—C7—C14 | 124.5 (3) |
| N2—N1—H1 | 124.6 | N4—C8—C7 | 123.0 (2) |
| C2—N2—N1 | 102.5 (2) | N4—C8—C9 | 116.3 (2) |
| C3—N3—C2 | 103.2 (2) | C7—C8—C9 | 120.6 (2) |
| C3—N3—Cu1 | 148.06 (19) | N5—C9—C10 | 123.3 (2) |
| C2—N3—Cu1 | 108.37 (16) | N5—C9—C8 | 116.8 (2) |
| C4—N4—C8 | 118.4 (2) | C10—C9—C8 | 119.9 (2) |
| C4—N4—Cu1 | 128.81 (18) | C9—C10—C11 | 117.4 (3) |
| C8—N4—Cu1 | 112.74 (17) | C9—C10—C15 | 118.6 (3) |
| C13—N5—C9 | 117.7 (2) | C11—C10—C15 | 124.0 (3) |
| C13—N5—Cu1 | 130.77 (19) | C12—C11—C10 | 118.8 (3) |
| C9—N5—Cu1 | 111.51 (17) | C12—C11—H11 | 120.6 |
| O5—N6—O4 | 121.3 (3) | C10—C11—H11 | 120.6 |
| O5—N6—O3 | 119.4 (3) | C11—C12—C13 | 120.3 (3) |
| O4—N6—O3 | 119.3 (2) | C11—C12—H12 | 119.8 |
| C1—O1—Cu1 | 116.28 (17) | C13—C12—H12 | 119.8 |
| N6—O3—Cu1 | 125.19 (17) | N5—C13—C12 | 122.4 (3) |
| O2—C1—O1 | 125.5 (2) | N5—C13—H13 | 118.8 |
| O2—C1—C2 | 121.4 (2) | C12—C13—H13 | 118.8 |
| O1—C1—C2 | 113.0 (2) | C15—C14—C7 | 121.5 (3) |
| N2—C2—N3 | 114.1 (2) | C15—C14—H14 | 119.3 |
| N2—C2—C1 | 128.3 (2) | C7—C14—H14 | 119.3 |
| N3—C2—C1 | 117.6 (2) | C14—C15—C10 | 121.2 (3) |
| N1—C3—N3 | 109.4 (2) | C14—C15—H15 | 119.4 |
| N1—C3—H3 | 125.3 | C10—C15—H15 | 119.4 |
| N3—C3—H3 | 125.3 | ||
| C3—N1—N2—C2 | 0.2 (3) | O1—C1—C2—N2 | 174.8 (3) |
| O1—Cu1—N3—C3 | −178.1 (4) | O2—C1—C2—N3 | −178.1 (3) |
| N4—Cu1—N3—C3 | −133.1 (5) | O1—C1—C2—N3 | −1.0 (4) |
| N5—Cu1—N3—C3 | −6.3 (4) | N2—N1—C3—N3 | −0.2 (3) |
| O3—Cu1—N3—C3 | 82.3 (4) | C2—N3—C3—N1 | 0.2 (3) |
| O1—Cu1—N3—C2 | 10.49 (17) | Cu1—N3—C3—N1 | −171.5 (3) |
| N4—Cu1—N3—C2 | 55.4 (5) | C8—N4—C4—C5 | −0.7 (4) |
| N5—Cu1—N3—C2 | −177.73 (17) | Cu1—N4—C4—C5 | −178.4 (2) |
| O3—Cu1—N3—C2 | −89.18 (18) | N4—C4—C5—C6 | 1.1 (4) |
| O1—Cu1—N4—C4 | −5.8 (2) | C4—C5—C6—C7 | 0.1 (4) |
| N3—Cu1—N4—C4 | −50.4 (6) | C5—C6—C7—C8 | −1.7 (4) |
| N5—Cu1—N4—C4 | −178.8 (2) | C5—C6—C7—C14 | −179.9 (3) |
| O3—Cu1—N4—C4 | 94.3 (2) | C4—N4—C8—C7 | −0.9 (4) |
| O1—Cu1—N4—C8 | 176.37 (18) | Cu1—N4—C8—C7 | 177.13 (19) |
| N3—Cu1—N4—C8 | 131.8 (4) | C4—N4—C8—C9 | 178.6 (2) |
| N5—Cu1—N4—C8 | 3.38 (17) | Cu1—N4—C8—C9 | −3.4 (3) |
| O3—Cu1—N4—C8 | −83.50 (18) | C6—C7—C8—N4 | 2.1 (4) |
| O1—Cu1—N5—C13 | 139.0 (4) | C14—C7—C8—N4 | −179.5 (2) |
| N4—Cu1—N5—C13 | 179.9 (3) | C6—C7—C8—C9 | −177.4 (2) |
| N3—Cu1—N5—C13 | 8.6 (3) | C14—C7—C8—C9 | 1.0 (4) |
| O3—Cu1—N5—C13 | −85.6 (3) | C13—N5—C9—C10 | −0.9 (4) |
| O1—Cu1—N5—C9 | −43.7 (5) | Cu1—N5—C9—C10 | −178.6 (2) |
| N4—Cu1—N5—C9 | −2.82 (17) | C13—N5—C9—C8 | 179.5 (2) |
| N3—Cu1—N5—C9 | −174.14 (17) | Cu1—N5—C9—C8 | 1.8 (3) |
| O3—Cu1—N5—C9 | 91.65 (18) | N4—C8—C9—N5 | 1.0 (3) |
| N4—Cu1—O1—C1 | 175.3 (2) | C7—C8—C9—N5 | −179.5 (2) |
| N3—Cu1—O1—C1 | −12.3 (2) | N4—C8—C9—C10 | −178.6 (2) |
| N5—Cu1—O1—C1 | −144.3 (4) | C7—C8—C9—C10 | 0.9 (4) |
| O3—Cu1—O1—C1 | 81.2 (2) | N5—C9—C10—C11 | −1.6 (4) |
| O5—N6—O3—Cu1 | −148.4 (2) | C8—C9—C10—C11 | 178.0 (2) |
| O4—N6—O3—Cu1 | 32.6 (3) | N5—C9—C10—C15 | 178.1 (2) |
| O1—Cu1—O3—N6 | −52.7 (2) | C8—C9—C10—C15 | −2.3 (4) |
| N4—Cu1—O3—N6 | −142.7 (2) | C9—C10—C11—C12 | 2.6 (4) |
| N3—Cu1—O3—N6 | 31.0 (2) | C15—C10—C11—C12 | −177.0 (3) |
| N5—Cu1—O3—N6 | 135.0 (2) | C10—C11—C12—C13 | −1.3 (5) |
| Cu1—O1—C1—O2 | −172.5 (2) | C9—N5—C13—C12 | 2.4 (4) |
| Cu1—O1—C1—C2 | 10.6 (3) | Cu1—N5—C13—C12 | 179.5 (2) |
| N1—N2—C2—N3 | −0.1 (3) | C11—C12—C13—N5 | −1.3 (5) |
| N1—N2—C2—C1 | −176.0 (3) | C8—C7—C14—C15 | −1.6 (4) |
| C3—N3—C2—N2 | 0.0 (3) | C6—C7—C14—C15 | 176.7 (3) |
| Cu1—N3—C2—N2 | 175.33 (18) | C7—C14—C15—C10 | 0.2 (4) |
| C3—N3—C2—C1 | 176.3 (2) | C9—C10—C15—C14 | 1.8 (4) |
| Cu1—N3—C2—C1 | −8.3 (3) | C11—C10—C15—C14 | −178.5 (3) |
| O2—C1—C2—N2 | −2.3 (5) |
| D—H···A | D—H | H···A | D···A | D—H···A |
| N1—H1···O2i | 0.86 | 1.92 | 2.775 (3) | 172 |
| Symmetry codes: (i) −x+1, y+1/2, −z+3/2. |
| Cu1—O1 | 1.9540 (19) | Cu1—N5 | 2.015 (2) |
| Cu1—N4 | 1.988 (2) | Cu1—O3 | 2.315 (2) |
| Cu1—N3 | 2.005 (2) |
| D—H···A | D—H | H···A | D···A | D—H···A |
| N1—H1···O2i | 0.86 | 1.92 | 2.775 (3) | 172 |
| Symmetry codes: (i) −x+1, y+1/2, −z+3/2. |
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.
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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 CuII 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.