Acta Cryst. (2009). E65, m660 [ doi:10.1107/S1600536809015451 ]
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2O,O')(5-nitrobenzene-1,3-dicarboxylato-O1)zinc(II)In the title compound, [Zn(C8H3NO6)(C10H8N2O2)(H2O)3], the ZnII ion is coordinated in a distorted octahedral geometry by three water molecules, one O atom from a 5-nitrobenzene-1,3-dicarboxylate ligand and two O atoms from a chelating 2,2'-bipyridine N,N'-dioxide ligand. An extensive network of O-H
O hydrogen bonds is formed between the water molecules and the carboxylate groups. C-HO interactions are also present.
A mixture of ZnSO4(0.50 mmol),5-nitrobenzene-1,3-dicarboxylic acid (0.50 mmol), 2,2'-bipyridine-N,N'-dioxide (0.50 mmol), and H2O (3.00 ml), was placed in a Parr Teflon-lined stainless steel vessel (10 mL), and then the vessel was sealed and heated at 393 K for 3 days. After the mixture was slowly cooled to room temperature, several colourless crystals of the title compound were obtained.
H atoms of the water molecules were located in a difference Fourier map and refined with O—H distance restraints of 0.80 (2) Å,H···H distance restraints of 1.35 (4) Å and Uiso(H) = 1.5Ueq(O). H atoms bonded to C atoms were introduced at calculated positions and refined using a riding model, with Uiso(H) = 1.2Ueq(C) and C–H distancess of 0.93 Å. The displacement parameters of N1 and O2 were restrained with the SIMU function of SHELXL-97.
Data collection: SMART (Bruker, 2001); cell refinement: SAINT-Plus (Bruker, 2001); data reduction: SAINT-Plus (Bruker, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).
![[Figure 1]](./gk2207fig1thm.gif)
| Fig. 1. The molecular structure of the title compound, showing displacement ellipsoids at the 50% probability level. |
![[Figure 2]](./gk2207fig2thm.gif)
| Fig. 2. Part of the crystal structure showing hydrogen bonds. H atoms not involved in hydrogen bonding have been omitted. |
| [Zn(C8H3NO6)(C10H8N2O2)(H2O)3] | Z = 2 |
| Mr = 516.72 | F000 = 528 |
| Triclinic, P1 | Dx = 1.661 Mg m−3 |
| Hall symbol: -P 1 | Mo Kα radiation λ = 0.71073 Å |
| a = 8.3040 (14) Å | Cell parameters from 1831 reflections |
| b = 10.7036 (18) Å | θ = 2.5–25.8º |
| c = 11.6546 (19) Å | µ = 1.26 mm−1 |
| α = 87.217 (3)º | T = 294 K |
| β = 88.436 (3)º | Plate, colourless |
| γ = 87.006 (3)º | 0.20 × 0.19 × 0.15 mm |
| V = 1032.9 (3) Å3 |
| Bruker SMART CCD area-detector diffractometer | 3604 independent reflections |
| Radiation source: fine-focus sealed tube | 2737 reflections with I > 2σ(I) |
| Monochromator: graphite | Rint = 0.075 |
| Detector resolution: 0 pixels mm-1 | θmax = 25.0º |
| T = 294 K | θmin = 1.8º |
| φ and ω scans | h = −9→9 |
| Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | k = −12→12 |
| Tmin = 0.778, Tmax = 0.828 | l = −13→12 |
| 6281 measured reflections |
| 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)] = 0.054 | H atoms treated by a mixture of independent and constrained refinement |
| wR(F2) = 0.143 | w = 1/[σ2(Fo2) + (0.0678P)2] where P = (Fo2 + 2Fc2)/3 |
| S = 1.05 | (Δ/σ)max = 0.001 |
| 3604 reflections | Δρmax = 0.62 e Å−3 |
| 316 parameters | Δρmin = −0.52 e Å−3 |
| 15 restraints | Extinction correction: none |
| Primary atom site location: structure-invariant direct methods |
| [Zn(C8H3NO6)(C10H8N2O2)(H2O)3] | γ = 87.006 (3)º |
| Mr = 516.72 | V = 1032.9 (3) Å3 |
| Triclinic, P1 | Z = 2 |
| a = 8.3040 (14) Å | Mo Kα |
| b = 10.7036 (18) Å | µ = 1.26 mm−1 |
| c = 11.6546 (19) Å | T = 294 K |
| α = 87.217 (3)º | 0.20 × 0.19 × 0.15 mm |
| β = 88.436 (3)º |
| Bruker SMART CCD area-detector diffractometer | 3604 independent reflections |
| Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | 2737 reflections with I > 2σ(I) |
| Tmin = 0.778, Tmax = 0.828 | Rint = 0.075 |
| 6281 measured reflections |
| R[F2 > 2σ(F2)] = 0.054 | 15 restraints |
| wR(F2) = 0.143 | H atoms treated by a mixture of independent and constrained refinement |
| S = 1.05 | Δρmax = 0.62 e Å−3 |
| 3604 reflections | Δρmin = −0.52 e Å−3 |
| 316 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 | ||
| C1 | 0.1974 (7) | 0.7637 (5) | 0.4162 (4) | 0.0393 (13) | |
| H1 | 0.2819 | 0.7530 | 0.3629 | 0.047* | |
| C2 | 0.0764 (7) | 0.8456 (5) | 0.3923 (5) | 0.0501 (15) | |
| H2 | 0.0790 | 0.8941 | 0.3239 | 0.060* | |
| C3 | −0.0552 (7) | 0.8599 (5) | 0.4689 (5) | 0.0422 (14) | |
| H3 | −0.1426 | 0.9146 | 0.4510 | 0.051* | |
| C4 | −0.0514 (7) | 0.7907 (5) | 0.5715 (5) | 0.0419 (13) | |
| H4 | −0.1365 | 0.7988 | 0.6245 | 0.050* | |
| C5 | 0.0808 (6) | 0.7082 (4) | 0.5958 (4) | 0.0291 (11) | |
| C6 | 0.0829 (6) | 0.6224 (4) | 0.6979 (4) | 0.0316 (11) | |
| C7 | −0.0296 (7) | 0.5359 (5) | 0.7202 (5) | 0.0446 (14) | |
| H7 | −0.1152 | 0.5322 | 0.6710 | 0.054* | |
| C8 | −0.0185 (7) | 0.4531 (5) | 0.8157 (5) | 0.0467 (15) | |
| H8 | −0.0946 | 0.3931 | 0.8298 | 0.056* | |
| C9 | 0.1038 (7) | 0.4616 (5) | 0.8867 (5) | 0.0437 (14) | |
| H9 | 0.1116 | 0.4074 | 0.9514 | 0.052* | |
| C10 | 0.2200 (6) | 0.5500 (5) | 0.8659 (4) | 0.0383 (12) | |
| H10 | 0.3051 | 0.5543 | 0.9155 | 0.046* | |
| C11 | 0.6375 (6) | 0.7121 (4) | 0.8717 (4) | 0.0319 (11) | |
| C12 | 0.6641 (6) | 0.8090 (4) | 0.9588 (4) | 0.0294 (11) | |
| C13 | 0.6310 (6) | 0.7849 (4) | 1.0732 (4) | 0.0315 (12) | |
| H13 | 0.5928 | 0.7074 | 1.0966 | 0.038* | |
| C14 | 0.6522 (6) | 0.8719 (4) | 1.1562 (4) | 0.0279 (11) | |
| C15 | 0.6128 (6) | 0.8387 (4) | 1.2805 (4) | 0.0313 (12) | |
| C16 | 0.7084 (6) | 0.9882 (4) | 1.1206 (4) | 0.0308 (11) | |
| H16 | 0.7229 | 1.0490 | 1.1732 | 0.037* | |
| C17 | 0.7419 (6) | 1.0105 (4) | 1.0055 (4) | 0.0305 (11) | |
| C18 | 0.7202 (6) | 0.9267 (5) | 0.9228 (4) | 0.0345 (12) | |
| H18 | 0.7417 | 0.9469 | 0.8456 | 0.041* | |
| N1 | 0.1998 (5) | 0.6958 (4) | 0.5163 (3) | 0.0334 (10) | |
| N2 | 0.2069 (5) | 0.6291 (4) | 0.7726 (3) | 0.0337 (10) | |
| N3 | 0.8039 (6) | 1.1326 (4) | 0.9671 (4) | 0.0534 (14) | |
| O1 | 0.3113 (4) | 0.7178 (3) | 0.7539 (3) | 0.0333 (8) | |
| O2 | 0.3271 (4) | 0.6146 (3) | 0.5377 (3) | 0.0321 (8) | |
| O3 | 0.6489 (4) | 0.7466 (3) | 0.7662 (3) | 0.0352 (8) | |
| O4 | 0.6108 (5) | 0.6041 (3) | 0.9116 (3) | 0.0420 (9) | |
| O5 | 0.5983 (5) | 0.7257 (3) | 1.3088 (3) | 0.0444 (10) | |
| O6 | 0.5973 (5) | 0.9246 (3) | 1.3487 (3) | 0.0473 (10) | |
| O7 | 0.8838 (7) | 1.1868 (4) | 1.0367 (4) | 0.0822 (16) | |
| O8 | 0.7846 (7) | 1.1702 (4) | 0.8683 (4) | 0.0804 (16) | |
| O9 | 0.5579 (5) | 0.4929 (3) | 0.7204 (3) | 0.0339 (8) | |
| H9A | 0.546 (7) | 0.418 (2) | 0.732 (4) | 0.051* | |
| H9B | 0.562 (7) | 0.518 (4) | 0.786 (2) | 0.051* | |
| O10 | 0.4917 (6) | 0.8518 (3) | 0.5648 (3) | 0.0561 (12) | |
| H10A | 0.544 (7) | 0.872 (6) | 0.509 (4) | 0.084* | |
| H10B | 0.421 (6) | 0.904 (5) | 0.583 (5) | 0.084* | |
| O11 | 0.6736 (4) | 0.6260 (3) | 0.5182 (3) | 0.0326 (8) | |
| H11A | 0.640 (6) | 0.556 (2) | 0.514 (4) | 0.049* | |
| H11B | 0.644 (6) | 0.664 (4) | 0.458 (3) | 0.049* | |
| Zn1 | 0.50994 (7) | 0.67555 (5) | 0.64551 (4) | 0.0280 (2) |
| U11 | U22 | U33 | U12 | U13 | U23 | |
| C1 | 0.045 (3) | 0.047 (3) | 0.025 (3) | 0.002 (3) | 0.001 (2) | 0.001 (2) |
| C2 | 0.064 (4) | 0.049 (4) | 0.036 (3) | −0.006 (3) | −0.001 (3) | 0.014 (3) |
| C3 | 0.039 (3) | 0.034 (3) | 0.053 (4) | −0.002 (2) | −0.009 (3) | 0.005 (3) |
| C4 | 0.049 (3) | 0.033 (3) | 0.045 (3) | −0.016 (3) | 0.003 (3) | −0.002 (3) |
| C5 | 0.025 (3) | 0.031 (3) | 0.032 (3) | −0.003 (2) | 0.002 (2) | 0.000 (2) |
| C6 | 0.032 (3) | 0.031 (3) | 0.031 (3) | −0.005 (2) | 0.005 (2) | 0.005 (2) |
| C7 | 0.055 (4) | 0.039 (3) | 0.041 (3) | −0.012 (3) | 0.003 (3) | 0.004 (3) |
| C8 | 0.051 (4) | 0.037 (3) | 0.052 (4) | −0.015 (3) | 0.011 (3) | 0.007 (3) |
| C9 | 0.059 (4) | 0.035 (3) | 0.035 (3) | −0.002 (3) | 0.009 (3) | 0.011 (2) |
| C10 | 0.041 (3) | 0.042 (3) | 0.032 (3) | 0.003 (2) | 0.003 (2) | −0.002 (2) |
| C11 | 0.039 (3) | 0.032 (3) | 0.026 (3) | −0.004 (2) | 0.001 (2) | −0.007 (2) |
| C12 | 0.040 (3) | 0.025 (3) | 0.022 (3) | −0.003 (2) | 0.001 (2) | 0.000 (2) |
| C13 | 0.053 (3) | 0.017 (2) | 0.024 (3) | −0.004 (2) | 0.005 (2) | −0.004 (2) |
| C14 | 0.036 (3) | 0.027 (3) | 0.020 (2) | −0.002 (2) | 0.003 (2) | 0.000 (2) |
| C15 | 0.046 (3) | 0.021 (3) | 0.027 (3) | −0.006 (2) | 0.005 (2) | −0.007 (2) |
| C16 | 0.036 (3) | 0.027 (3) | 0.029 (3) | −0.005 (2) | 0.004 (2) | −0.004 (2) |
| C17 | 0.037 (3) | 0.021 (2) | 0.034 (3) | −0.010 (2) | 0.009 (2) | −0.002 (2) |
| C18 | 0.045 (3) | 0.038 (3) | 0.021 (3) | −0.011 (2) | 0.008 (2) | 0.005 (2) |
| N1 | 0.049 (3) | 0.028 (2) | 0.024 (2) | −0.0079 (19) | −0.001 (2) | −0.0047 (18) |
| N2 | 0.048 (3) | 0.028 (2) | 0.025 (2) | −0.0071 (19) | 0.012 (2) | 0.0035 (18) |
| N3 | 0.083 (4) | 0.034 (3) | 0.043 (3) | −0.021 (3) | 0.028 (3) | −0.007 (2) |
| O1 | 0.0317 (18) | 0.035 (2) | 0.0343 (19) | −0.0105 (15) | 0.0064 (15) | −0.0039 (15) |
| O2 | 0.0346 (19) | 0.0302 (19) | 0.0315 (19) | 0.0060 (15) | −0.0029 (15) | −0.0078 (15) |
| O3 | 0.056 (2) | 0.035 (2) | 0.0162 (17) | −0.0189 (17) | 0.0065 (16) | −0.0040 (14) |
| O4 | 0.075 (3) | 0.027 (2) | 0.0250 (19) | −0.0127 (18) | −0.0032 (18) | −0.0032 (15) |
| O5 | 0.089 (3) | 0.0219 (19) | 0.0234 (19) | −0.0153 (18) | 0.0033 (19) | 0.0003 (14) |
| O6 | 0.089 (3) | 0.028 (2) | 0.0233 (19) | −0.0018 (19) | 0.0155 (19) | −0.0030 (16) |
| O7 | 0.141 (5) | 0.055 (3) | 0.056 (3) | −0.055 (3) | 0.033 (3) | −0.023 (2) |
| O8 | 0.136 (5) | 0.056 (3) | 0.051 (3) | −0.041 (3) | 0.012 (3) | 0.019 (2) |
| O9 | 0.054 (2) | 0.0217 (18) | 0.0266 (19) | −0.0063 (17) | −0.0021 (17) | −0.0016 (15) |
| O10 | 0.118 (4) | 0.021 (2) | 0.028 (2) | −0.003 (2) | 0.026 (2) | −0.0001 (16) |
| O11 | 0.048 (2) | 0.0273 (19) | 0.0229 (19) | −0.0100 (17) | 0.0039 (16) | 0.0005 (15) |
| Zn1 | 0.0418 (4) | 0.0228 (3) | 0.0197 (3) | −0.0056 (2) | 0.0028 (2) | −0.0024 (2) |
| C1—C2 | 1.325 (7) | C13—H13 | 0.9300 |
| C1—N1 | 1.344 (6) | C14—C16 | 1.393 (6) |
| C1—H1 | 0.9300 | C14—C15 | 1.507 (6) |
| C2—C3 | 1.399 (8) | C15—O6 | 1.243 (5) |
| C2—H2 | 0.9300 | C15—O5 | 1.249 (5) |
| C3—C4 | 1.375 (7) | C16—C17 | 1.374 (6) |
| C3—H3 | 0.9300 | C16—H16 | 0.9300 |
| C4—C5 | 1.398 (7) | C17—C18 | 1.370 (6) |
| C4—H4 | 0.9300 | C17—N3 | 1.475 (6) |
| C5—N1 | 1.342 (6) | C18—H18 | 0.9300 |
| C5—C6 | 1.468 (6) | N1—O2 | 1.353 (5) |
| C6—C7 | 1.361 (7) | N2—O1 | 1.325 (5) |
| C6—N2 | 1.374 (6) | N3—O8 | 1.214 (6) |
| C7—C8 | 1.390 (7) | N3—O7 | 1.244 (6) |
| C7—H7 | 0.9300 | O1—Zn1 | 2.094 (3) |
| C8—C9 | 1.338 (7) | O2—Zn1 | 2.144 (3) |
| C8—H8 | 0.9300 | O3—Zn1 | 2.043 (3) |
| C9—C10 | 1.394 (7) | O9—Zn1 | 2.125 (3) |
| C9—H9 | 0.9300 | O9—H9A | 0.816 (19) |
| C10—N2 | 1.349 (6) | O9—H9B | 0.821 (19) |
| C10—H10 | 0.9300 | O10—Zn1 | 2.067 (3) |
| C11—O4 | 1.254 (5) | O10—H10A | 0.80 (2) |
| C11—O3 | 1.268 (5) | O10—H10B | 0.818 (19) |
| C11—C12 | 1.514 (6) | O11—Zn1 | 2.054 (4) |
| C12—C13 | 1.370 (6) | O11—H11A | 0.814 (19) |
| C12—C18 | 1.407 (6) | O11—H11B | 0.833 (19) |
| C13—C14 | 1.395 (6) | ||
| C2—C1—N1 | 120.9 (5) | C17—C16—C14 | 118.1 (4) |
| C2—C1—H1 | 119.5 | C17—C16—H16 | 121.0 |
| N1—C1—H1 | 119.5 | C14—C16—H16 | 121.0 |
| C1—C2—C3 | 120.7 (5) | C18—C17—C16 | 124.3 (4) |
| C1—C2—H2 | 119.7 | C18—C17—N3 | 117.2 (4) |
| C3—C2—H2 | 119.7 | C16—C17—N3 | 118.6 (4) |
| C4—C3—C2 | 118.0 (5) | C17—C18—C12 | 117.7 (4) |
| C4—C3—H3 | 121.0 | C17—C18—H18 | 121.2 |
| C2—C3—H3 | 121.0 | C12—C18—H18 | 121.2 |
| C3—C4—C5 | 119.9 (5) | C5—N1—C1 | 121.6 (5) |
| C3—C4—H4 | 120.1 | C5—N1—O2 | 119.5 (4) |
| C5—C4—H4 | 120.1 | C1—N1—O2 | 118.9 (4) |
| N1—C5—C4 | 118.8 (5) | O1—N2—C10 | 120.1 (4) |
| N1—C5—C6 | 118.7 (4) | O1—N2—C6 | 118.9 (4) |
| C4—C5—C6 | 122.0 (4) | C10—N2—C6 | 121.0 (4) |
| C7—C6—N2 | 119.1 (5) | O8—N3—O7 | 123.8 (5) |
| C7—C6—C5 | 123.2 (5) | O8—N3—C17 | 118.8 (5) |
| N2—C6—C5 | 117.8 (4) | O7—N3—C17 | 117.2 (5) |
| C6—C7—C8 | 121.0 (5) | N2—O1—Zn1 | 116.6 (3) |
| C6—C7—H7 | 119.5 | N1—O2—Zn1 | 117.1 (2) |
| C8—C7—H7 | 119.5 | C11—O3—Zn1 | 121.9 (3) |
| C9—C8—C7 | 118.6 (5) | Zn1—O9—H9A | 157 (4) |
| C9—C8—H8 | 120.7 | Zn1—O9—H9B | 93 (3) |
| C7—C8—H8 | 120.7 | H9A—O9—H9B | 102 (4) |
| C8—C9—C10 | 121.4 (5) | Zn1—O10—H10A | 124 (4) |
| C8—C9—H9 | 119.3 | Zn1—O10—H10B | 122 (4) |
| C10—C9—H9 | 119.3 | H10A—O10—H10B | 114 (5) |
| N2—C10—C9 | 119.0 (5) | Zn1—O11—H11A | 94 (4) |
| N2—C10—H10 | 120.5 | Zn1—O11—H11B | 107 (4) |
| C9—C10—H10 | 120.5 | H11A—O11—H11B | 104 (4) |
| O4—C11—O3 | 126.4 (4) | O3—Zn1—O11 | 103.59 (13) |
| O4—C11—C12 | 116.2 (4) | O3—Zn1—O10 | 88.62 (16) |
| O3—C11—C12 | 117.4 (4) | O11—Zn1—O10 | 87.49 (15) |
| C13—C12—C18 | 118.8 (4) | O3—Zn1—O1 | 86.88 (13) |
| C13—C12—C11 | 120.9 (4) | O11—Zn1—O1 | 169.46 (12) |
| C18—C12—C11 | 120.3 (4) | O10—Zn1—O1 | 91.57 (15) |
| C12—C13—C14 | 122.7 (4) | O3—Zn1—O9 | 89.47 (13) |
| C12—C13—H13 | 118.6 | O11—Zn1—O9 | 86.47 (13) |
| C14—C13—H13 | 118.6 | O10—Zn1—O9 | 173.05 (17) |
| C16—C14—C13 | 118.4 (4) | O1—Zn1—O9 | 95.00 (13) |
| C16—C14—C15 | 121.9 (4) | O3—Zn1—O2 | 169.33 (13) |
| C13—C14—C15 | 119.7 (4) | O11—Zn1—O2 | 86.92 (12) |
| O6—C15—O5 | 124.0 (5) | O10—Zn1—O2 | 90.04 (16) |
| O6—C15—C14 | 118.4 (4) | O1—Zn1—O2 | 82.58 (12) |
| O5—C15—C14 | 117.6 (4) | O9—Zn1—O2 | 93.05 (13) |
| D—H···A | D—H | H···A | D···A | D—H···A |
| O9—H9A···O5i | 0.82 (3) | 2.08 (4) | 2.773 (5) | 143 (5) |
| O9—H9B···O4 | 0.83 (3) | 1.83 (3) | 2.635 (5) | 164 (4) |
| O10—H10A···O6ii | 0.81 (5) | 1.96 (5) | 2.735 (5) | 161 (6) |
| O10—H10B···O6iii | 0.82 (5) | 2.03 (5) | 2.702 (5) | 139 (5) |
| O11—H11A···O2iv | 0.82 (3) | 1.95 (3) | 2.687 (5) | 149 (5) |
| O11—H11B···O5ii | 0.83 (3) | 1.87 (4) | 2.692 (5) | 169 (4) |
| C2—H2···O8v | 0.93 | 2.59 | 3.229 (8) | 126 |
| C3—H3···O6vi | 0.93 | 2.49 | 3.269 (7) | 141 |
| C4—H4···O3vii | 0.93 | 2.46 | 3.358 (7) | 162 |
| C13—H13···O4i | 0.93 | 2.47 | 2.780 (6) | 100 |
| Symmetry codes: (i) −x+1, −y+1, −z+2; (ii) x, y, z−1; (iii) −x+1, −y+2, −z+2; (iv) −x+1, −y+1, −z+1; (v) −x+1, −y+2, −z+1; (vi) x−1, y, z−1; (vii) x−1, y, z; i. |
| O1—Zn1 | 2.094 (3) | O9—Zn1 | 2.125 (3) |
| O2—Zn1 | 2.144 (3) | O10—Zn1 | 2.067 (3) |
| O3—Zn1 | 2.043 (3) | O11—Zn1 | 2.054 (4) |
| D—H···A | D—H | H···A | D···A | D—H···A |
| O9—H9A···O5i | 0.82 (3) | 2.08 (4) | 2.773 (5) | 143 (5) |
| O9—H9B···O4 | 0.83 (3) | 1.83 (3) | 2.635 (5) | 164 (4) |
| O10—H10A···O6ii | 0.81 (5) | 1.96 (5) | 2.735 (5) | 161 (6) |
| O10—H10B···O6iii | 0.82 (5) | 2.03 (5) | 2.702 (5) | 139 (5) |
| O11—H11A···O2iv | 0.82 (3) | 1.95 (3) | 2.687 (5) | 149 (5) |
| O11—H11B···O5ii | 0.83 (3) | 1.87 (4) | 2.692 (5) | 169 (4) |
| C2—H2···O8v | 0.93 | 2.59 | 3.229 (8) | 126 |
| C3—H3···O6vi | 0.93 | 2.49 | 3.269 (7) | 141 |
| C4—H4···O3vii | 0.93 | 2.46 | 3.358 (7) | 162 |
| Symmetry codes: (i) −x+1, −y+1, −z+2; (ii) x, y, z−1; (iii) −x+1, −y+2, −z+2; (iv) −x+1, −y+1, −z+1; (v) −x+1, −y+2, −z+1; (vi) x−1, y, z−1; (vii) x−1, y, z. |
Bruker (2001). SAINT-Plus and SMART. Bruker AXS Inc., Madison, Wisconsin, USA.
Hill, R. J., Long, D. L., Turvey, M. S., Blake, A. J., Champness, N. R., Hubberstey, P., Wilson, C. & Schroder, M. (2004). Chem. Commun. pp. 1792–1793.
Long, D. L., Blake, A. J., Champness, N. R., Wilson, C. & Schröder, M. (2001). Angew. Chem. Int. Ed. 40, 2443–2447.
Ma, B. Q., Sun, H. L. & Gao, S. (2003). Chem. Commun. pp. 2164-2165.
Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122.
Herein we report the crystal structure of a novel compound, [Zn(C10H8N2O2)(C8H3NO6)(H2O)3](I). As shown in Fig.1, the central Zn atom is coordinated by three O atoms from three water molecules, one O atom from 5-nitrobenzene-1,3-dicarboxylate ligand and two O atoms from 2,2'-bipyridine-N,N'-dioxide ligand in a distorted octahedral geometry. The 2,2'-bipyridine-N,N'-dioxide coordinated to the Zn atom forms a seven-membered chalate ring. O1, O2, O3 and O11 atoms lie in the equatorial plane, with the O3—O1—O2—O11 torsional angle of 0.51°, while the Zn atom deviates from the equatorial plane by 0.026 Å. O9 and O10 atoms occupy the axial sites, with O9—Zn1—O10 angle of 173.04°) (distances to the equatorial plane are 2.143 and 2.040 Å). Among the distances of Zn—O, the distance of Zn(1)—O(2) is the longest, (see Table 2). The neighboring molecules in the crystal are linked by a series of O—H···O and C—H ···O intermolecular hydrogen bonds.