Table 1 Summary of bond lengths, Er–Er lengths, metal to ring centroid distances, dihedral angles between the two COT planes, and angles for triply-bridged dinuclear erbium cyclooctatetraenyl SMMs

From: Triply halogen-bridged erbium compounds with hard single-molecule magnet behavior

Compounds

1

2

Er2(CH3)337

Er2Cl340

Average Er–C(COT) bond lengths (Å)

2.5371

2.5434

2.5345

2.5869

2.5396

2.5434

2.5474

2.5931

Intramolecular Er–Er lengths (Å)

3.6918

3.8316

3.2533

3.6895

Minimal intermolecular Er–Er lengths (Å)

10.1373

10.6572

8.1442

8.3494

Er to ring centroid distance (Å)

1.7365

1.7463

1.8353

1.7494

1.7415

1.7463

1.8284

1.7633

Dihedral angles (°)

2.0170

3.4720

2.8030

1.0270

Average ∠Er–X-–Er/° (X = Cl, Br)

86.2610

84.1320

79.6470

85.7850

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