. 2023 Jan 10;127(3):1560–1575. doi: 10.1021/acs.jpcc.2c05103

Table 1. Supercell Size, Chemical Formula, Number of atoms N_atoms, and Valence Electrons n_val of the Investigated Systems and Wave Lengths of X-ray Radiation Employed in the Experimental XRD Measurements.

system	cell size	formula	N_Atoms	n_val	source	λ/nm
MOF-5	1·1·1	C₁₉₂ H₉₆ O₁₀₄ Zn₃₂	424	1872	Mo K_α	0.709319
DMOF-1	2·2·2	C₁₇₆ H₁₆₀ N₁₆ O₆₄ Zn₁₆	432	1488	Mo K_α	0.709319
ZIF-8	1·1·1	Zn₁₂ C₉₆ H₁₂₀ N₄₈	276	888	Mo K_α	0.709319
Zn-RPM	1·1·1	Zn₁₀ C₉₀ H₄₀ N₁₀ O₈ F₁₀	162	616	Cu K_α	1.540598
MIL-68(Al)	1·1·3	Al₃₆ C₂₈₈ H₁₈₀ O₁₈₀	684	2520	Cu K_α	1.540598
MIL-53(Al)	2·1·1	Al₈ C₆₄ H₄₀ O₄₀	152	560	Cu K_α	1.540598
MIL-68(Ga)	1·1·3	Ga₃₆ C₂₈₈ H₁₈₀ O₁₈₀	684	2520	Cu K_α	1.540598

Table 1. Supercell Size, Chemical Formula, Number of atoms Natoms, and Valence Electrons nval of the Investigated Systems and Wave Lengths of X-ray Radiation Employed in the Experimental XRD Measurements.