Spectroscopy

DFT frontier-orbital calculation and ligand UPS

F2HHTP molecular crystal/model · Model

Calculated HOMO values shown in Figure 2b; ligand UPS in Figure S19 validates downshift with fluorination.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
F2HHTP calculated HOMO level	-5.48 eV	—	—	Text Rounded Reported	3 · Results and Discussion · Figure 2b
FHHTP calculated HOMO level	-5.43 eV	—	—	Text Rounded Reported	3 · Results and Discussion · Figure 2b
HHTP calculated HOMO level	-5.33 eV	—	—	Text Rounded Reported	3 · Results and Discussion · Figure 2b

Cu3F2HHTP2 blue powder/rod crystals · Powder

DRS samples: 0.5-1 wt% MOF in barium sulfate; UPS with He I source under ultrahigh vacuum.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu3F2HHTP2 optical bandgapMarked as a best value within this paper	0.868 eV	—	—	Figure Axis Rounded Reported	5 · Figure 5 · Figure 5b
Cu3FHHTP2 optical bandgap	0.907 eV	—	—	Figure Axis Rounded Reported	5 · Figure 5 · Figure 5b
Cu3HHTP2 optical bandgap	1.003 eV	—	—	Figure Axis Rounded Reported	5 · Figure 5 · Figure 5b
Cu3F2HHTP2 HOMO/UPS energy level	-5.26 eV	—	—	Figure Axis Rounded Reported	5 · Figure 5 · Figure 5c
Cu3FHHTP2 HOMO/UPS energy level	-5.19 eV	—	—	Figure Axis Rounded Reported	5 · Figure 5 · Figure 5c
Cu3HHTP2 HOMO/UPS energy level	-4.86 eV	—	—	Figure Axis Rounded Reported	5 · Figure 5 · Figure 5c