cMOF Evidence Base
Diffraction Structure — Microscopic Insights into Cation-Coupled Electron Hopping Transport in a Metal-Organic Framework

Measurement evidence

Diffraction Structure

Microscopic Insights into Cation-Coupled Electron Hopping Transport in a Metal-Organic Framework · Castner A.T., Su H., Svensson Grape E. et al. · Journal of the American Chemical Society · 2022 · 5910-5920

2 measurement groups · 12 results

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

three-dimensional electron diffraction (3DED)

Electron diffraction

bulk Zr(dcphOH-NDI) crystals for 3DED · Single Crystal

Bulk Zr(dcphOH-NDI) crystals measured by continuous-rotation electron diffraction at cryogenic temperature.

Temperature
98
Atmosphere
cryo TEM holder cooled to about 200 K before insertion; data collected at 98 K
Geometry
JEOL JEM-2100 TEM with Timepix detector; 0.45 deg s-1 rotation
Context
pristine bulk MOF crystals
Measurement source
12 · Three-dimensional electron diffraction measurements · Table S7
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
unit cell a39.90 A——SI Table
Exact Reported		12 · Structure characterization · Table S7
completeness to 0.82 A resolution99.9 %——SI Table
Exact Reported		12 · Structure characterization · Table S7
empirical formulaC672N48O272Zr24——SI Table
Exact Reported		12 · Structure characterization · Table S7
independent reflections5034——SI Table
Exact Reported		12 · Structure characterization · Table S7
maximum pore diameterabout 11 A——Text
Approximate		5912 · Structure characterization · Figure 2
R1 ED model I > 2sigma(I)0.2398——SI Table
Exact Reported		12 · Structure characterization · Table S7
reflections collected44132——SI Table
Exact Reported		12 · Structure characterization · Table S7
space groupF4132 (No. 210)——SI Table
Exact Reported		12 · Structure characterization · Table S7
unit cell volume63516 A3——SI Table
Exact Reported		12 · Structure characterization · Table S7
3DED wavelength0.0251 A——SI Table
Exact Reported		12 · Structure characterization · Table S7
Z2——SI Table
Exact Reported		12 · Structure characterization · Table S7

powder X-ray diffraction comparison

X-ray diffraction and scattering

Zr(dcphOH-NDI)@FTO thin-film electrodes · Electrode

Experimental Zr(dcphOH-NDI)@FTO powder pattern compared with simulated Zr(dcphOH-NDI) 3DED powder pattern and SnO2/FTO pattern.

Geometry
thin film on FTO
Context
pristine framework on FTO
Measurement source
13 · Three-dimensional electron diffraction measurements · Figure S9
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
PXRD pattern comparisonexperimental Zr(dcphOH-NDI)@FTO pattern compared to simulated 3DED pattern and SnO2——Caption
Qualitative		13 · 3DED/PXRD comparison · Figure S9