Table 1.
Crystallographic data for complexes of Zn(II) with glycine (2), L-histidine (3), L-proline (4), and L-methionine (5).
| (2) | (3) | (4) | (5) | |
|---|---|---|---|---|
| Empirical Formula | C8H16N4O8Zn2⋅2(H2O) | C12H16N6O4Zn⋅4(H2O) | C10H16N2O4Zn | C10H20N2O4S2Zn |
| Formula Weight | 463.02 | 445.74 | 293.62 | 361.77 |
| Crystal System | Monoclinic | Tetragonal | Monoclinic | Monoclinic |
| Space Group | P21/c | P43212 | P21 | P21 |
| a (Å) | 15.0075(6) | 7.5879(2) | 9.3868(1) | 9.3952(3) |
| b (Å) | 10.4204(4) | 31.1659(11) | 5.5883(1) | 5.0863(1) |
| c (Å) | 9.7717(4) | 7.5879(2) | 10.6039(1) | 15.4324(6) |
| α (°) | 90.000 | 90.000 | 90.000 | 90.000 |
| β (°) | 92.646(3) | 90.000 | 93.017(1) | 107.657(4) |
| γ (°) | 90.000 | 90.000 | 90.000 | 90.000 |
| V (Å3) | 1526.51(11) | 1794.41(11) | 555.47(1) | 792.72(4) |
| Z | 4 | 4 | 2 | 2 |
| T (K) | 100(2) | 100(2) | 100(2) | 100(1) |
| F(000) | 944 | 928 | 304 | 376 |
| Dx (g cm−3) | 2.015 | 1.650 | 1.755 | 1.710 |
| μ (mm−1) | 3.20 | 1.43 | 2.22 | 5.32 |
| Wavelength (Å) | 0.71073 | 0.71073 | 0.71073 | 1.54184 |
| θ range (°) | 3.4–30.0 | 3.00–29.0 | 3.9–33.0 | 3.00–70.0 |
| Measured Reflections | 14323 | 17886 | 7230 | 4735 |
| Unique Reflections | 4407 | 2396 | 3310 | 2127 |
| Observed Reflections [I > 2σ(I)] | 3731 | 2341 | 3264 | 2093 |
| Completeness to θmax (%) | 98.9 | 99.7 | 99.7 | 99.6 |
| parameters/Restraints | 265/0 | 145/5 | 162/2 | 190/1 |
| R [I > 2σ(I)] | 0.030 | 0.053 | 0.014 | 0.033 |
| wR (all data) | 0.084 | 0.113 | 0.039 | 0.087 |
| S | 1.04 | 1.24 | 1.08 | 1.04 |
| Δρmax (e Å−3) | 2.17 a | 1.06 b | 0.36 | 0.63 |
| Δρmin (e Å−3) | −0.78 a | −1.05 b | −0.28 | −0.94 |
a The highest peak and deepest hole are close to the zinc atom, at 1.19 Å and 0.67 Å from Zn1, respectively. b The highest peak is 0.86 Å from Zn1, whereas the deepest hole is 1.75Å from N2.