Calculated atomic charges obtained from Lowdin charge analysis for Zn, bridging O (O_b) and terminal O (O_t) atoms in Zn-BTC MOFs.

MOF systems	SBU	Atomic charges (e)
		Zn	Ob	Ot
(bare)-Zn-BTC	Saturated	10.43	6.46	6.52
(bare)-Zn-BTC	Unsaturated	10.57	6.55	—
NH 2-Zn-BTC	Saturated	10.49	6.52	6.80
NH 2-Zn-BTC	Unsaturated	10.58	6.58	—
CN-Zn-BTC	Saturated	10.45	6.46	6.46
CN-Zn-BTC	Unsaturated	10.54	6.52	—