. 2022 Jul 15;61(30):11651–11666. doi: 10.1021/acs.inorgchem.2c01241

Table 1. Magnetic Coupling Constants and Corresponding Main Structural Parameters.

compound	bridge alkoxido	J (cm^–1)	bridge carboxylate	J (cm^–1)	bridge μ₆-Cl	J (cm^–1)
1	Cu1–O2–Cu1ⁱⁱⁱ	J₁ = −97	Cu1···Cu2	J₂ = −77	2.9205(9) Å	J₃ = −0.23
1	124.2(2)°	J₁ = −108^a	anti–anti	J₂ = −77	2.9205(9) Å	J₃ = −0.23
2	Cu1–O2–Cu1ⁱⁱⁱ	J₁ = −98			2.9256(1) Å	J₃ = −0.21
2	124.2(2)°	J₁ = −98			2.9256(1) Å	J₃ = −0.21
3	Cu6–O3D–Cu6^v	J₅ = −25.1	Cu6···Cu4	J₆ = +38
3	111.89(2)°	J₅ = −25.1	anti–syn	J₆ = +38
3	Cu5–O3C–Cu5^iv	J₈= −6.5	Cu5···Cu4	J₇ = −142
3	118.7(2)°	J₈= −6.5	anti–anti	J₇ = −142
3	Cu3–O3A–Cu3^v	J₁ = −125			alcohol	J₉ = −0.15
3	126°	J₁ = −125			Cu3(ROH)Cu3	J₉ = −0.15

Calculation performed with a different set of atoms, see the SI for details.