Spectroscopy — Mimicking the Electron Transport Chain and Active Site of [FeFe] Hydrogenases in One Metal-Organic Framework: Factors That Influence Charge Transport

3 measurement groups · 10 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

PCN-700_NDI_FeFe powder · Powder

Room-temperature ATR-FTIR from 4000 to 650 cm-1 used to verify introduced linker signatures in PCN-700 materials.

Context: pristine and guest-loaded MOF powders
Measurement source: p003 / article p.7993 · Synthesis and Characterization · Figure 2a

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
FeFe carbonyl stretch peaks in PCN-700_NDI_FeFe	2077, 2041, and 2000 cm-1	—	—	Text Rounded Reported	p004 / article p.7994 · Synthesis and Characterization · Figure 2a
NDI imide C-N stretch in PCN-700_NDI	approximately 1334 cm-1	—	—	Text Approximate	p003 / article p.7993 · Synthesis and Characterization · Figure 2a
NDI imide C=O stretch in PCN-700_NDI	1705 cm-1	—	—	Text Rounded Reported	p003 / article p.7993 · Synthesis and Characterization · Figure 2a
ta diagnostic ATR-FTIR feature in PCN-700_NDI_ta	1506 cm-1	—	—	Text Rounded Reported	p003 / article p.7993 · Synthesis and Characterization · Figure 2a

PCN-700_NDI_FeFe powder · Powder

Approximately 5 mg MOF digested in 4:1 69% HNO3:30% H2O2, microwave 10 min at 160 C, diluted to 5 mL and syringe filtered.

Context: target guest-loaded powder
Measurement source: p012 / SI p.12 · Digestion of PCN-700_NDI_FeFe for ICP-OES

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PCN-700_NDI_FeFe active-site model occupancy	65-78% of total linker vacant sites	—	65-78%	Text Range	p004 / article p.7994 · Synthesis and Characterization

PCN-700_NDI_ta powder · Powder

Approximately 5 mg MOF digested in 0.55 mL DMSO-d6 plus 0.05 mL 35% DCl in D2O and sonicated at least 20 min.

Temperature: 293
Context: guest-loaded powder composition
Measurement source: p012 / SI p.12 · 1H NMR of digested MOF samples · Figures S9-S11, Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PCN-700_NDI NDI incorporation yield	78%	—	—	Text Rounded Reported	p003 / article p.7993 · Synthesis and Characterization · Figure S10, Table S1
PCN-700_NDI Me2dpdc:NDI linker ratio	approximately 8:1.56	—	—	Text Approximate	p003 / article p.7993 · Synthesis and Characterization · Figure S10, Table S1
PCN-700_NDI_ta NDI occupancy of vacant sites	76%	—	—	Text Rounded Reported	p003 / article p.7993 · Synthesis and Characterization · Figure S11, Table S1
PCN-700_NDI_ta Me2dpdc:NDI:ta linker ratio	approximately 8:1.52:1.8	—	—	Text Approximate	p003 / article p.7993 · Synthesis and Characterization · Figure S11, Table S1
PCN-700_NDI_ta ta occupancy	90%	—	—	Text Rounded Reported	p003 / article p.7993 · Synthesis and Characterization · Figure S11, Table S1