Table 3. Summary of Intermolecular Interactions for 1a and 1a·S.
| D–H···A | d(D–H) (Å) | d(H···A) (Å) | d(D···A) (Å) | <(DHA) (°) | d(D–H) (Å) | d(H···A) (Å) | d(D···A) (Å) | <(DHA) (°) |
|---|---|---|---|---|---|---|---|---|
| 100 K | 293 K | |||||||
| 1a [FeIII(4-OMe-sal2323)]NO3 | ||||||||
| N2–H2···O3a | 1.00 | 2.07 | 2.910(13) | 140.1 | 0.98 | 2.07 | 2.974(4) | 153.3 |
| C10b–H10Ab···O3c | 0.99 | 2.54 | 3.221(9) | 125.9 | 0.97 | 2.79 | 3.498(7) | 130.6 |
| C12b–H12Bb···O4c | 0.99 | 2.47 | 3.19(1) | 129.4 | 0.97 | 2.67 | 3.29(1) | 121.9 |
| 1a·S [FeIII(4-OMe-sal2323)]NO3·0.75MeCN·0.25MeOH | ||||||||
| N2–H2···O5d | 1.00 | 2.06 | 2.9551(17) | 147.3 | 0.98 | 2.11 | 2.9785(18) | 147.1 |
| N3–H3···O5e | 1.00 | 2.21 | 3.0376(18) | 139.2 | 0.98 | 2.24 | 3.054(2) | 139.6 |
| C13–H13A···O6e | 0.99 | 2.35 | 3.252(2) | 151.8 | 0.97 | 2.40 | 3.285(3) | 151.7 |
| C24–H24A···O2e | 0.98 | 2.55 | 3.299(2) | 133.4 | 0.96 | 2.60 | 3.390(3) | 139.8 |
| C12–H12B···C5e | 0.99 | 2.58 | 3.453(2) | 147.3 | 0.97 | 2.64 | 3.484(2) | 145.7 |
| C19–H19···O6f | 0.95 | 2.51 | 3.406(2) | 156.8 | 0.93 | 2.58 | 3.460(3) | 158.4 |
| C5–H5···O6 | 0.95 | 2.50 | 3.359(2) | 151.3 | 0.93 | 2.56 | 3.411(2) | 152.0 |
a
Symmetry transformations used to generate equivalent atoms: −x + 1/2, y + 1/2, −z + 1.
b
Symmetry transformations used to generate equivalent atoms: −x,–y + 1, z.
c
Symmetry transformations used to generate equivalent atoms: x – 1/2, −y + 1/2, −z + 1.
d
Symmetry transformations used to generate equivalent atoms: −x + 3/2, y – 1/2, −z + 3/2.
e
Symmetry transformations used to generate equivalent atoms: −x + 1/2, y – 1/2, −z + 3/2.
f
Symmetry transformations used to generate equivalent atoms: x – 1, y, z.