Table 1. Comparison of Selected Bond Lengths (Å), Angles (°), and Other Pertinent Structural Metrics.
| Pn*2Ti2(μ2-H)5Li.thf2 | [Pn*2Zr2(μ2-H)4(μ3–H)Li.thf]2 | Pn*2Zr2(μ2-Cl)5Li.thf233 | |
|---|---|---|---|
| fold angle | 35.5(1) | 32.1(8) | 30.0(3) |
| 34.2(1) | 31.2(7) | 30.0(3) | |
| M–Pn*cent | 1.9442(10) | 2.0965(7) | 2.10953 |
| M–H1 or Cl1 | 1.83(2) | 2.01(2) | 2.6431(14) |
| M–H2/3 or Cl2/3 | 1.86(3) | 2.06(2) | 2.6524(13) |
| M–H4 or Cl4 | 1.79(3) | 1.90(2) | 2.5916(12) |
| M–H5 or Cl5 | 1.86(3) | 2.00(2) | 2.5701(13) |
| H/Cl2–planeH1/4/5 | 1.08(3) | 1.28(3) | 1.8103(14) |
| H/Cl3–planeH1/4/5 | 1.10(3) | 1.17(3) | 1.8378(15) |
| puckering: Σ|ϕ|a | 72.80(14) | 113.3(16) | 143.78(4) |
| circumferenceb | 10.88 | 11.9 | 15.16 |
| M–Mc | 2.7874(5) | 3.0816(4) | 3.6549(9) |
a
Puckering, given in degrees, is the sum of the magnitude of the dihedral angles around the perimeter of the metal-hydride/chloride core. For a planar structure, this value is 0°.
b
The circumference refers to the sum of the bond lengths around the perimeter of the metal-hydride core.
c
M–M refers to the Ti–Ti or Zr–Zr distance.