Acta Cryst. (2007). E63, m1506 [ doi:10.1107/S1600536807019472 ]
![[kappa]](/logos/entities/kappa_rmgif.gif)
2O,O']cadmium(II) dihydrateThe title compound, [Cd(C8H6NO4S)2(H2O)3]·2H2O, has a seven-coordinate CdII atom in a distorted pentagonal-bipyramidal geometry defined by four carboxylate O atoms from two (2-nitrophenylsulfanyl)acetate groups and three O atoms from three water molecules. The complex molecules are linked together by intermolecular hydrogen bonds involving the uncoordinated water molecules, resulting in a two-dimensional network.
2-Nitrophenylsulfanylacetic acid was prepared by nucleophilic reaction of chloroacetic acid and 2-nitrothiophenol under basic conditions. (Nobles et al., 1965). Cadmium(II) nitrate tetrhydrate (0.617 g, 2 mmol) and 2-nitrophenylsulfanylacetic acid (0.394 g, 2 mmol) were dissolved in water and the pH was adjusted to 6 with 0.01M sodium hydroxide; yellow crystals separated from the filtered solution after several days.
H atoms bound to C atoms were placed in calculated positions and treated as riding on their parent atoms, with C—H = 0.93 Å (aromatic C) or C—H = 0.97 Å (methylene C), and with Uiso(H) = 1.2Ueq(C). Water H atoms were initially located in a difference Fourier map but they were treated as riding on their parent atoms with O—H = 0.85 Å and with Uiso(H) = 1.5Ueq(O).
Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXL97.
![[Figure 1]](./ng2254fig1thm.gif)
| Fig. 1. The molecular structure of (I), showing displacement ellipsoids at the 30% probability level for non-H atoms. Dashed lines indicate the hydrogen bonding interactions. |
![[Figure 2]](./ng2254fig2thm.gif)
| Fig. 2. A partial packing view, showing the two-dimensional hydrogen-bonding plan. Dashed lines indicate the hydrogen-bonding interactions. |
| [Cd(C8H6NO4S)2(H2O)3]·2H2O | F(000) = 1264 |
| Mr = 626.91 | Dx = 1.778 Mg m−3 |
| Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
| Hall symbol: -P 2ybc | Cell parameters from 16259 reflections |
| a = 19.550 (7) Å | θ = 6.2–55.0° |
| b = 8.216 (3) Å | µ = 1.18 mm−1 |
| c = 14.703 (7) Å | T = 293 K |
| β = 97.350 (18)° | Block, colorless |
| V = 2342.3 (17) Å3 | 0.24 × 0.21 × 0.15 mm |
| Z = 4 |
| Rigaku R-AXIS RAPID diffractometer | 5356 independent reflections |
| Radiation source: fine-focus sealed tube | 3874 reflections with I > 2σ(I) |
| graphite | Rint = 0.036 |
| ω scan | θmax = 27.5°, θmin = 3.1° |
| Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | h = −25→25 |
| Tmin = 0.768, Tmax = 0.841 | k = −9→10 |
| 21719 measured reflections | l = −19→19 |
| 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) = 0.075 | H-atom parameters constrained |
| S = 1.00 | w = 1/[σ2(Fo2) + (0.0397P)2] where P = (Fo2 + 2Fc2)/3 |
| 5356 reflections | (Δ/σ)max = 0.001 |
| 307 parameters | Δρmax = 0.61 e Å−3 |
| 0 restraints | Δρmin = −0.31 e Å−3 |
| [Cd(C8H6NO4S)2(H2O)3]·2H2O | V = 2342.3 (17) Å3 |
| Mr = 626.91 | Z = 4 |
| Monoclinic, P21/c | Mo Kα radiation |
| a = 19.550 (7) Å | µ = 1.18 mm−1 |
| b = 8.216 (3) Å | T = 293 K |
| c = 14.703 (7) Å | 0.24 × 0.21 × 0.15 mm |
| β = 97.350 (18)° |
| Rigaku R-AXIS RAPID diffractometer | 5356 independent reflections |
| Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | 3874 reflections with I > 2σ(I) |
| Tmin = 0.768, Tmax = 0.841 | Rint = 0.036 |
| 21719 measured reflections | θmax = 27.5° |
| R[F2 > 2σ(F2)] = 0.030 | H-atom parameters constrained |
| wR(F2) = 0.075 | Δρmax = 0.61 e Å−3 |
| S = 1.00 | Δρmin = −0.31 e Å−3 |
| 5356 reflections | Absolute structure: ? |
| 307 parameters | Flack parameter: ? |
| 0 restraints | Rogers parameter: ? |
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 | 0.30664 (11) | 0.4539 (3) | −0.04068 (16) | 0.0378 (5) | |
| C2 | 0.36823 (13) | 0.3932 (4) | −0.06608 (19) | 0.0489 (7) | |
| C3 | 0.42292 (14) | 0.4928 (5) | −0.0796 (2) | 0.0663 (9) | |
| H1 | 0.4634 | 0.4478 | −0.0957 | 0.080* | |
| C4 | 0.41770 (15) | 0.6556 (5) | −0.0695 (2) | 0.0736 (10) | |
| H2 | 0.4546 | 0.7227 | −0.0784 | 0.088* | |
| C5 | 0.35827 (16) | 0.7214 (4) | −0.0462 (2) | 0.0620 (8) | |
| H3 | 0.3547 | 0.8337 | −0.0403 | 0.074* | |
| C6 | 0.30320 (13) | 0.6233 (3) | −0.03103 (18) | 0.0474 (6) | |
| H4 | 0.2634 | 0.6704 | −0.0142 | 0.057* | |
| C7 | 0.18219 (11) | 0.4613 (3) | 0.02960 (17) | 0.0372 (5) | |
| H5A | 0.2078 | 0.5156 | 0.0819 | 0.045* | |
| H6B | 0.1652 | 0.5437 | −0.0149 | 0.045* | |
| C8 | 0.12181 (11) | 0.3701 (3) | 0.06027 (16) | 0.0353 (5) | |
| C9 | −0.30084 (11) | 0.3969 (3) | 0.29923 (16) | 0.0351 (5) | |
| C10 | −0.36354 (12) | 0.3215 (3) | 0.30859 (18) | 0.0423 (6) | |
| C11 | −0.42148 (13) | 0.4089 (4) | 0.3233 (2) | 0.0598 (8) | |
| H7 | −0.4626 | 0.3552 | 0.3287 | 0.072* | |
| C12 | −0.41807 (15) | 0.5750 (4) | 0.3297 (2) | 0.0649 (9) | |
| H8 | −0.4570 | 0.6346 | 0.3392 | 0.078* | |
| C13 | −0.35742 (14) | 0.6531 (4) | 0.3222 (2) | 0.0570 (7) | |
| H9 | −0.3553 | 0.7659 | 0.3269 | 0.068* | |
| C14 | −0.29904 (13) | 0.5667 (3) | 0.30782 (18) | 0.0457 (6) | |
| H10 | −0.2580 | 0.6221 | 0.3038 | 0.055* | |
| C15 | −0.17024 (11) | 0.4421 (3) | 0.24590 (17) | 0.0360 (5) | |
| H11A | −0.1951 | 0.5165 | 0.2023 | 0.043* | |
| H12B | −0.1521 | 0.5036 | 0.2999 | 0.043* | |
| C16 | −0.11144 (11) | 0.3636 (3) | 0.20362 (16) | 0.0356 (5) | |
| Cd4 | 0.003378 (7) | 0.259713 (19) | 0.126486 (11) | 0.03280 (7) | |
| N1 | 0.37706 (13) | 0.2193 (4) | −0.0799 (2) | 0.0645 (7) | |
| N2 | −0.37058 (12) | 0.1454 (3) | 0.30343 (17) | 0.0561 (6) | |
| O1 | 0.43488 (12) | 0.1638 (4) | −0.0765 (2) | 0.1115 (10) | |
| O2 | 0.32566 (12) | 0.1340 (3) | −0.09545 (19) | 0.0847 (8) | |
| O3 | 0.07383 (8) | 0.4577 (2) | 0.08316 (12) | 0.0436 (4) | |
| O4 | 0.12048 (9) | 0.2188 (2) | 0.06435 (14) | 0.0498 (5) | |
| O5 | −0.42770 (11) | 0.0854 (3) | 0.3025 (2) | 0.1051 (10) | |
| O6 | −0.31884 (10) | 0.0624 (2) | 0.30212 (16) | 0.0672 (6) | |
| O7 | −0.10346 (9) | 0.2133 (2) | 0.20501 (14) | 0.0531 (5) | |
| O8 | −0.07214 (8) | 0.4579 (2) | 0.16682 (12) | 0.0419 (4) | |
| O9 | −0.05832 (9) | 0.23693 (18) | −0.01830 (12) | 0.0393 (4) | |
| H13 | −0.0962 | 0.1894 | −0.0130 | 0.059* | |
| H14 | −0.0663 | 0.3271 | −0.0460 | 0.059* | |
| O10 | 0.00194 (8) | −0.0128 (2) | 0.12473 (11) | 0.0482 (5) | |
| H15 | −0.0216 | −0.0704 | 0.1574 | 0.072* | |
| H16 | 0.0210 | −0.0737 | 0.0886 | 0.072* | |
| O11 | 0.06326 (8) | 0.26541 (18) | 0.27275 (12) | 0.0391 (4) | |
| H17 | 0.0687 | 0.1752 | 0.3011 | 0.059* | |
| H18 | 0.1021 | 0.3097 | 0.2692 | 0.059* | |
| O12 | 0.18552 (11) | 0.4145 (3) | 0.28311 (18) | 0.0932 (9) | |
| H19 | 0.1778 | 0.5146 | 0.2712 | 0.140* | |
| H20 | 0.2280 | 0.3976 | 0.3013 | 0.140* | |
| O13 | 0.17204 (9) | 0.5729 (2) | 0.48872 (14) | 0.0618 (5) | |
| H21 | 0.1670 | 0.5556 | 0.4312 | 0.093* | |
| H22 | 0.1674 | 0.4839 | 0.5167 | 0.093* | |
| S1 | 0.23822 (3) | 0.32432 (8) | −0.02060 (5) | 0.04267 (16) | |
| S7 | −0.22770 (3) | 0.28581 (7) | 0.27683 (5) | 0.04085 (15) |
| U11 | U22 | U33 | U12 | U13 | U23 | |
| C1 | 0.0292 (11) | 0.0449 (14) | 0.0400 (14) | −0.0044 (11) | 0.0076 (10) | 0.0032 (11) |
| C2 | 0.0357 (13) | 0.0665 (19) | 0.0459 (16) | 0.0000 (13) | 0.0102 (11) | 0.0022 (13) |
| C3 | 0.0369 (14) | 0.100 (3) | 0.064 (2) | −0.0121 (17) | 0.0161 (13) | 0.0071 (19) |
| C4 | 0.0475 (17) | 0.099 (3) | 0.076 (2) | −0.0333 (19) | 0.0151 (15) | 0.013 (2) |
| C5 | 0.0679 (19) | 0.0563 (18) | 0.062 (2) | −0.0250 (16) | 0.0098 (15) | 0.0089 (15) |
| C6 | 0.0418 (13) | 0.0467 (15) | 0.0558 (17) | −0.0100 (12) | 0.0140 (12) | 0.0055 (12) |
| C7 | 0.0323 (12) | 0.0354 (12) | 0.0463 (14) | −0.0037 (10) | 0.0145 (10) | −0.0009 (10) |
| C8 | 0.0317 (11) | 0.0394 (13) | 0.0359 (13) | −0.0035 (10) | 0.0089 (10) | 0.0036 (10) |
| C9 | 0.0299 (11) | 0.0399 (13) | 0.0368 (13) | 0.0039 (10) | 0.0093 (9) | 0.0012 (10) |
| C10 | 0.0341 (12) | 0.0477 (14) | 0.0467 (16) | −0.0032 (12) | 0.0107 (10) | 0.0005 (12) |
| C11 | 0.0311 (13) | 0.083 (2) | 0.068 (2) | −0.0007 (15) | 0.0155 (13) | −0.0002 (17) |
| C12 | 0.0463 (16) | 0.069 (2) | 0.082 (2) | 0.0195 (16) | 0.0214 (15) | −0.0056 (17) |
| C13 | 0.0546 (17) | 0.0488 (16) | 0.070 (2) | 0.0160 (14) | 0.0189 (14) | −0.0064 (15) |
| C14 | 0.0386 (13) | 0.0402 (14) | 0.0606 (17) | 0.0036 (11) | 0.0145 (12) | −0.0041 (12) |
| C15 | 0.0303 (11) | 0.0355 (12) | 0.0444 (14) | 0.0030 (10) | 0.0131 (10) | −0.0023 (10) |
| C16 | 0.0279 (11) | 0.0428 (13) | 0.0367 (14) | 0.0052 (11) | 0.0066 (10) | −0.0057 (11) |
| Cd4 | 0.03174 (10) | 0.02779 (10) | 0.04123 (11) | 0.00020 (7) | 0.01369 (7) | −0.00157 (7) |
| N1 | 0.0470 (14) | 0.0758 (19) | 0.0743 (19) | 0.0177 (14) | 0.0217 (12) | −0.0025 (14) |
| N2 | 0.0441 (13) | 0.0549 (15) | 0.0705 (18) | −0.0129 (12) | 0.0116 (11) | 0.0017 (12) |
| O1 | 0.0553 (14) | 0.113 (2) | 0.172 (3) | 0.0363 (15) | 0.0375 (16) | −0.003 (2) |
| O2 | 0.0604 (14) | 0.0629 (15) | 0.134 (2) | 0.0074 (12) | 0.0241 (14) | −0.0206 (14) |
| O3 | 0.0363 (9) | 0.0424 (10) | 0.0559 (11) | 0.0021 (8) | 0.0209 (8) | 0.0063 (8) |
| O4 | 0.0513 (11) | 0.0340 (10) | 0.0687 (13) | −0.0051 (8) | 0.0252 (9) | 0.0025 (9) |
| O5 | 0.0455 (12) | 0.0763 (17) | 0.196 (3) | −0.0287 (13) | 0.0247 (15) | −0.0053 (18) |
| O6 | 0.0552 (12) | 0.0437 (11) | 0.1051 (18) | −0.0057 (10) | 0.0193 (12) | 0.0036 (11) |
| O7 | 0.0490 (10) | 0.0401 (10) | 0.0753 (14) | 0.0072 (8) | 0.0272 (9) | −0.0033 (9) |
| O8 | 0.0340 (8) | 0.0452 (10) | 0.0501 (11) | 0.0005 (8) | 0.0190 (7) | −0.0040 (8) |
| O9 | 0.0437 (9) | 0.0312 (8) | 0.0447 (10) | 0.0014 (7) | 0.0118 (7) | −0.0014 (7) |
| O10 | 0.0691 (13) | 0.0251 (8) | 0.0578 (12) | 0.0010 (7) | 0.0365 (10) | −0.0005 (7) |
| O11 | 0.0388 (8) | 0.0347 (9) | 0.0451 (10) | 0.0015 (7) | 0.0100 (7) | 0.0019 (7) |
| O12 | 0.0616 (14) | 0.0817 (16) | 0.132 (2) | −0.0254 (13) | −0.0041 (14) | 0.0425 (15) |
| O13 | 0.0671 (12) | 0.0495 (11) | 0.0703 (14) | 0.0076 (10) | 0.0146 (10) | −0.0037 (10) |
| S1 | 0.0346 (3) | 0.0338 (3) | 0.0629 (4) | −0.0024 (3) | 0.0192 (3) | −0.0011 (3) |
| S7 | 0.0341 (3) | 0.0326 (3) | 0.0588 (4) | 0.0031 (3) | 0.0174 (3) | 0.0013 (3) |
| C1—C2 | 1.398 (3) | C14—H10 | 0.9300 |
| C1—C6 | 1.401 (3) | C15—C16 | 1.519 (3) |
| C1—S1 | 1.764 (2) | C15—S7 | 1.802 (2) |
| C2—C3 | 1.381 (4) | C15—H11A | 0.9700 |
| C2—N1 | 1.456 (4) | C15—H12B | 0.9700 |
| C3—C4 | 1.352 (5) | C16—O7 | 1.244 (3) |
| C3—H1 | 0.9300 | C16—O8 | 1.261 (3) |
| C4—C5 | 1.364 (4) | Cd4—O10 | 2.2392 (18) |
| C4—H2 | 0.9300 | Cd4—O3 | 2.2743 (17) |
| C5—C6 | 1.386 (3) | Cd4—O11 | 2.314 (2) |
| C5—H3 | 0.9300 | Cd4—O9 | 2.316 (2) |
| C6—H4 | 0.9300 | Cd4—O8 | 2.3251 (17) |
| C7—C8 | 1.515 (3) | Cd4—O7 | 2.541 (2) |
| C7—S1 | 1.794 (2) | Cd4—O4 | 2.593 (2) |
| C7—H5A | 0.9700 | N1—O1 | 1.214 (3) |
| C7—H6B | 0.9700 | N1—O2 | 1.223 (3) |
| C8—O4 | 1.244 (3) | N2—O5 | 1.219 (3) |
| C8—O3 | 1.262 (3) | N2—O6 | 1.222 (3) |
| C9—C10 | 1.396 (3) | O9—H13 | 0.8501 |
| C9—C14 | 1.401 (3) | O9—H14 | 0.8500 |
| C9—S7 | 1.763 (2) | O10—H15 | 0.8501 |
| C10—C11 | 1.381 (4) | O10—H16 | 0.8499 |
| C10—N2 | 1.454 (4) | O11—H17 | 0.8500 |
| C11—C12 | 1.369 (4) | O11—H18 | 0.8500 |
| C11—H7 | 0.9300 | O12—H19 | 0.8500 |
| C12—C13 | 1.365 (4) | O12—H20 | 0.8500 |
| C12—H8 | 0.9300 | O13—H21 | 0.8500 |
| C13—C14 | 1.383 (3) | O13—H22 | 0.8500 |
| C13—H9 | 0.9300 | ||
| C2—C1—C6 | 115.8 (2) | S7—C15—H12B | 109.8 |
| C2—C1—S1 | 121.8 (2) | H11A—C15—H12B | 108.3 |
| C6—C1—S1 | 122.37 (19) | O7—C16—O8 | 122.3 (2) |
| C3—C2—C1 | 122.5 (3) | O7—C16—C15 | 121.0 (2) |
| C3—C2—N1 | 116.9 (3) | O8—C16—C15 | 116.7 (2) |
| C1—C2—N1 | 120.6 (2) | O10—Cd4—O3 | 135.97 (6) |
| C4—C3—C2 | 120.0 (3) | O10—Cd4—O11 | 92.01 (5) |
| C4—C3—H1 | 120.0 | O3—Cd4—O11 | 89.62 (6) |
| C2—C3—H1 | 120.0 | O10—Cd4—O9 | 84.51 (6) |
| C3—C4—C5 | 119.9 (3) | O3—Cd4—O9 | 93.62 (6) |
| C3—C4—H2 | 120.0 | O11—Cd4—O9 | 176.36 (5) |
| C5—C4—H2 | 120.0 | O10—Cd4—O8 | 134.08 (6) |
| C4—C5—C6 | 120.9 (3) | O3—Cd4—O8 | 89.87 (7) |
| C4—C5—H3 | 119.5 | O11—Cd4—O8 | 90.64 (6) |
| C6—C5—H3 | 119.5 | O9—Cd4—O8 | 91.03 (6) |
| C5—C6—C1 | 120.9 (3) | O10—Cd4—O7 | 81.10 (6) |
| C5—C6—H4 | 119.6 | O3—Cd4—O7 | 142.85 (6) |
| C1—C6—H4 | 119.6 | O11—Cd4—O7 | 85.89 (7) |
| C8—C7—S1 | 110.62 (16) | O9—Cd4—O7 | 92.51 (7) |
| C8—C7—H5A | 109.5 | O8—Cd4—O7 | 53.39 (6) |
| S1—C7—H5A | 109.5 | O10—Cd4—O4 | 82.92 (5) |
| C8—C7—H6B | 109.5 | O3—Cd4—O4 | 53.15 (6) |
| S1—C7—H6B | 109.5 | O11—Cd4—O4 | 88.02 (7) |
| H5A—C7—H6B | 108.1 | O9—Cd4—O4 | 92.59 (7) |
| O4—C8—O3 | 122.4 (2) | O8—Cd4—O4 | 142.99 (6) |
| O4—C8—C7 | 122.0 (2) | O7—Cd4—O4 | 162.68 (6) |
| O3—C8—C7 | 115.6 (2) | O1—N1—O2 | 122.1 (3) |
| C10—C9—C14 | 116.5 (2) | O1—N1—C2 | 119.3 (3) |
| C10—C9—S7 | 122.14 (19) | O2—N1—C2 | 118.6 (2) |
| C14—C9—S7 | 121.40 (18) | O5—N2—O6 | 122.2 (3) |
| C11—C10—C9 | 122.2 (3) | O5—N2—C10 | 118.9 (2) |
| C11—C10—N2 | 116.8 (2) | O6—N2—C10 | 118.9 (2) |
| C9—C10—N2 | 121.0 (2) | C8—O3—Cd4 | 99.46 (14) |
| C12—C11—C10 | 119.7 (3) | C8—O4—Cd4 | 84.99 (14) |
| C12—C11—H7 | 120.2 | C16—O7—Cd4 | 87.26 (14) |
| C10—C11—H7 | 120.2 | C16—O8—Cd4 | 96.93 (14) |
| C13—C12—C11 | 119.9 (3) | Cd4—O9—H13 | 108.1 |
| C13—C12—H8 | 120.1 | Cd4—O9—H14 | 114.3 |
| C11—C12—H8 | 120.1 | H13—O9—H14 | 109.6 |
| C12—C13—C14 | 120.9 (3) | Cd4—O10—H15 | 123.8 |
| C12—C13—H9 | 119.5 | Cd4—O10—H16 | 126.1 |
| C14—C13—H9 | 119.5 | H15—O10—H16 | 109.8 |
| C13—C14—C9 | 120.9 (2) | Cd4—O11—H17 | 117.1 |
| C13—C14—H10 | 119.6 | Cd4—O11—H18 | 107.6 |
| C9—C14—H10 | 119.6 | H17—O11—H18 | 110.2 |
| C16—C15—S7 | 109.21 (16) | H19—O12—H20 | 111.3 |
| C16—C15—H11A | 109.8 | H21—O13—H22 | 109.4 |
| S7—C15—H11A | 109.8 | C1—S1—C7 | 101.89 (11) |
| C16—C15—H12B | 109.8 | C9—S7—C15 | 102.98 (11) |
| D—H···A | D—H | H···A | D···A | D—H···A |
| O9—H13···O13i | 0.85 | 1.84 | 2.682 (3) | 173 |
| O11—H18···O12 | 0.85 | 1.83 | 2.673 (3) | 170 |
| O9—H14···O3ii | 0.85 | 1.85 | 2.688 (2) | 168 |
| O10—H15···O11i | 0.85 | 1.94 | 2.777 (2) | 169 |
| O10—H16···O9iii | 0.85 | 1.90 | 2.738 (2) | 171 |
| O11—H17···O8i | 0.85 | 1.85 | 2.677 (2) | 165 |
| O13—H21···O12 | 0.85 | 2.53 | 3.332 (4) | 157 |
| O13—H21···O7iv | 0.85 | 2.57 | 3.204 (3) | 132 |
| O12—H19···O7iv | 0.85 | 2.24 | 2.950 (3) | 141 |
| O12—H19···S7iv | 0.85 | 2.57 | 3.309 (2) | 146 |
| O12—H20···O2v | 0.85 | 2.30 | 3.099 (3) | 157 |
| O13—H22···O4v | 0.85 | 2.07 | 2.879 (3) | 160 |
| O13—H22···S1v | 0.85 | 2.97 | 3.520 (2) | 124 |
| Symmetry codes: (i) −x, y−1/2, −z+1/2; (ii) −x, −y+1, −z; (iii) −x, −y, −z; (iv) −x, y+1/2, −z+1/2; (v) x, −y+1/2, z+1/2. |
| D—H···A | D—H | H···A | D···A | D—H···A |
| O9—H13···O13i | 0.85 | 1.84 | 2.682 (3) | 173 |
| O11—H18···O12 | 0.85 | 1.83 | 2.673 (3) | 170 |
| O9—H14···O3ii | 0.85 | 1.85 | 2.688 (2) | 168 |
| O10—H15···O11i | 0.85 | 1.94 | 2.777 (2) | 169 |
| O10—H16···O9iii | 0.85 | 1.90 | 2.738 (2) | 171 |
| O11—H17···O8i | 0.85 | 1.85 | 2.677 (2) | 165 |
| O13—H21···O12 | 0.85 | 2.53 | 3.332 (4) | 157 |
| O13—H21···O7iv | 0.85 | 2.57 | 3.204 (3) | 132 |
| O12—H19···O7iv | 0.85 | 2.24 | 2.950 (3) | 141 |
| O12—H19···S7iv | 0.85 | 2.57 | 3.309 (2) | 146 |
| O12—H20···O2v | 0.85 | 2.30 | 3.099 (3) | 157 |
| O13—H22···O4v | 0.85 | 2.07 | 2.879 (3) | 160 |
| O13—H22···S1v | 0.85 | 2.97 | 3.520 (2) | 124 |
| Symmetry codes: (i) −x, y−1/2, −z+1/2; (ii) −x, −y+1, −z; (iii) −x, −y, −z; (iv) −x, y+1/2, −z+1/2; (v) x, −y+1/2, z+1/2. |
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The structures of the metal derivative sof 4-nitrophenylsulfanylacetic acid are known for nickel and cobalt (Gao et al., 2006; Shi et al., 2006). The structures of the 2-nitrophenylsulfanylacetic acid analogs are yet unknown.
The asymmetric unit of (I) consists of a cadmium(II) atom, two 2-nitrophenylsulfanylacetate groups, three coordinated water molecules and two uncoordinated water molecules (Fig.1). The CdII atom exists in a pentagonal bipyramidal configuration, with the equatorial plane being defined by the atoms O3, O4, O7, O8 and O10. Atoms O9 and O11 occupy the axial sites.
The structure is stabilized by hydrogen bonding interactions (Table 1) that link the individual components into a two-dimensional layer structure (Fig. 2).