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

3 measurement groups · 6 results

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

PCN-700_NDI_FeFe powder · Powder

Distances estimated from CCDC 1036877 by measuring proxy positions for NDI imide N and Fe2 complex S atoms.

Context: target guest-loaded powder modelled by related structure
Measurement source: p012-p013 / SI pp.12-13 · Estimation of NDI-to-FeFe distance · Figure S8

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Maximum estimated NDI-to-FeFe proxy distance	13.895 A	—	—	Figure Axis Approximate	p013 / SI p.13 · Estimation of NDI-to-FeFe distance · Figure S8
Minimum estimated NDI-to-FeFe proxy distance	10.171 A	—	—	Figure Axis Approximate	p013 / SI p.13 · Estimation of NDI-to-FeFe distance · Figure S8

PCN-700 MOF powder/crystals · Powder

Zr6 8-connected framework with vacant pockets for sequential linker installation.

Context: pristine scaffold
Measurement source: p002 / article p.7992 · Synthesis and Characterization · Figure 1b

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Stretched-out NDI linker length	approximately 15.8 A	—	—	Text Approximate	p003 / article p.7993 · Synthesis and Characterization
Large linker-vacant pocket length	16.4 A	—	—	Text Rounded Reported	p002 / article p.7992 · Synthesis and Characterization
Small linker-vacant pocket length	7.0 A	—	—	Text Rounded Reported	p002 / article p.7992 · Synthesis and Characterization

PCN-700_NDI_FeFe powder · Powder

Cu Kalpha, 3-55 degrees 2theta, 45 kV, 40 mA, 0.02 degree step; bulk powders dried under active vacuum at room temperature.

Context: pristine and linker-inserted powders
Measurement source: p002 / SI p.2 · General Materials and Methods · Figure 2b

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
UiO-type phase PXRD peak position	2theta around 6.2 degrees	—	—	Caption Approximate	p003 / article p.7993 · Synthesis and Characterization · Figure 2 caption