metal-organic compounds
Nitrato(1,10-phenanthroline)(1H-1,2,4-triazole-3-carboxylato)copper(II)
aCollege of Chemistry and Ecological Engineering, Guangxi University for Nationalities, Nanning 530006, People's Republic of China, and bCollege of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, People's Republic of China
*Correspondence e-mail: yxhphd@163.com
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 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
|
Refinement
|
|
Data collection: SMART (Siemens, 1996); cell 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).
Supporting information
10.1107/S1600536808001803/lh2590sup1.cif
contains datablocks I, global. DOI:Structure factors: contains datablock I. DOI: 10.1107/S1600536808001803/lh2590Isup2.hkl
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
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
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).[Cu(C3H2N3O2)(NO3)(C12H8N2)] | F(000) = 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 = 2.7–27.7° |
b = 12.6444 (15) Å | µ = 1.51 mm−1 |
c = 10.0196 (10) Å | T = 298 K |
β = 107.416 (2)° | 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) |
Graphite monochromator | Rint = 0.033 |
ϕ and ω scans | θmax = 25.0°, θmin = 1.7° |
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 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.030 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.086 | H-atom parameters constrained |
S = 1.06 | w = 1/[σ2(Fo2) + (0.0436P)2 + 0.8762P] where P = (Fo2 + 2Fc2)/3 |
2601 reflections | (Δ/σ)max = 0.001 |
244 parameters | Δρmax = 0.31 e Å−3 |
0 restraints | Δρmin = −0.29 e Å−3 |
[Cu(C3H2N3O2)(NO3)(C12H8N2)] | V = 1496.3 (3) Å3 |
Mr = 417.83 | Z = 4 |
Monoclinic, P21/c | Mo Kα radiation |
a = 12.3779 (14) Å | µ = 1.51 mm−1 |
b = 12.6444 (15) Å | T = 298 K |
c = 10.0196 (10) Å | 0.34 × 0.30 × 0.25 mm |
β = 107.416 (2)° |
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 | 0 restraints |
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 |
244 parameters |
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 code: (i) −x+1, y+1/2, −z+3/2. |
Experimental details
Crystal data | |
Chemical formula | [Cu(C3H2N3O2)(NO3)(C12H8N2)] |
Mr | 417.83 |
Crystal system, space group | Monoclinic, P21/c |
Temperature (K) | 298 |
a, b, c (Å) | 12.3779 (14), 12.6444 (15), 10.0196 (10) |
β (°) | 107.416 (2) |
V (Å3) | 1496.3 (3) |
Z | 4 |
Radiation type | Mo Kα |
µ (mm−1) | 1.51 |
Crystal size (mm) | 0.34 × 0.30 × 0.25 |
Data collection | |
Diffractometer | Bruker SMART CCD diffractometer |
Absorption correction | Multi-scan (SADABS; Sheldrick, 1996) |
Tmin, Tmax | 0.628, 0.704 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 7489, 2601, 2102 |
Rint | 0.033 |
(sin θ/λ)max (Å−1) | 0.595 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.030, 0.086, 1.06 |
No. of reflections | 2601 |
No. of parameters | 244 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.31, −0.29 |
Computer programs: SMART (Siemens, 1996), SAINT (Siemens, 1996), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2003), SHELXTL (Sheldrick, 2008).
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) | 171.8 |
Symmetry code: (i) −x+1, y+1/2, −z+3/2. |
Acknowledgements
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.
References
Guo, X.-H. & Wang, Q.-X. (2005). Acta Cryst. E61, o3217–o3218. Web of Science CSD CrossRef IUCr Journals Google Scholar
Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany. Google Scholar
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Web of Science CrossRef CAS IUCr Journals Google Scholar
Siemens (1996). SMART and SAINT. Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA. Google Scholar
Spek, A. L. (2003). J. Appl. Cryst. 36, 7–13. Web of Science CrossRef CAS IUCr Journals Google Scholar
Zhu, J., Yin, X.-H., Feng, Y., Hu, F.-L., Zhuang, Y. & Lin, C.-W. (2008). Acta Cryst. E64, m119. Web of Science CSD CrossRef IUCr Journals Google Scholar
Zhu, J., Yin, X.-H., Feng, Y., Su, Z.-X. & Lin, C.-W. (2007). Acta Cryst. E63, m3167. Web of Science CSD CrossRef IUCr Journals Google Scholar
Zhu, J., Yin, X.-H., Feng, Y., Zhang, S.-S., Zhao, K. & Lin, C.-W. (2008). Acta Cryst. E64, m71. Web of Science CSD CrossRef IUCr Journals Google Scholar
This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
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.