Diffraction Structure — Gas-Induced Electrical and Magnetic Modulation of Two-Dimensional Conductive Metal–Organic Framework

3 measurement groups · 26 results

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

MicroED

Electron diffraction

NH3-exposed Cu3(C6O6)2 powder, 1% for 6 h · Powder

NH3-exposed powder; 200 kV electrons; TEM grid; cryo holder

Temperature: 293
Atmosphere: TEM vacuum/cryo holder after NH3 exposure
Geometry: crystallites on TEM grid
Context: NH3-exposed framework
Measurement source: S13 · MicroED · Table S5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
MicroED structures for H2S/NO exposed samples	not resolved due to insufficient diffraction quality	—	—	Text Qualitative	5 · Spectroscopic Assessment
NH3-exposed a axis	21.58(6) A	—	—	SI Table Exact Reported	S13 · Structural Analysis of Gas-exposed MOF by MicroED · Table S5
NH3-exposed b axis	12.630(5) A	—	—	SI Table Exact Reported	S13 · Structural Analysis of Gas-exposed MOF by MicroED · Table S5
NH3-exposed beta angle	103.82(6) deg	—	—	SI Table Exact Reported	S13 · Structural Analysis of Gas-exposed MOF by MicroED · Table S5
NH3-exposed c axis	5.910(13) A	—	—	SI Table Exact Reported	S13 · Structural Analysis of Gas-exposed MOF by MicroED · Table S5
NH3-exposed space group	C2/m	—	—	SI Table Exact Reported	S13 · Structural Analysis of Gas-exposed MOF by MicroED · Table S5
NH3-exposed unit-cell volume	1564(6) A3	—	—	SI Table Exact Reported	S13 · Structural Analysis of Gas-exposed MOF by MicroED · Table S5

MicroED

Electron diffraction

pristine Cu3(C6O6)2 powder · Powder

200 kV electrons; TEM grid; cryo holder; 293 K table value

Temperature: 293
Atmosphere: TEM vacuum/cryo holder
Geometry: crystallites on TEM grid
Context: pristine framework
Measurement source: S12 · MicroED · Table S4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
pristine a axis	21.860(4) A	—	—	SI Table Exact Reported	S12 · Structural Analysis of Gas-exposed MOF by MicroED · Table S4
pristine b axis	12.950(3) A	—	—	SI Table Exact Reported	S12 · Structural Analysis of Gas-exposed MOF by MicroED · Table S4
pristine beta angle	102.12(3) deg	—	—	SI Table Exact Reported	S12 · Structural Analysis of Gas-exposed MOF by MicroED · Table S4
pristine c axis	6.120(2) A	—	—	SI Table Exact Reported	S12 · Structural Analysis of Gas-exposed MOF by MicroED · Table S4
pristine space group	C2/m	—	—	SI Table Exact Reported	S12 · Structural Analysis of Gas-exposed MOF by MicroED · Table S4
pristine unit-cell volume	1693.8(3) A3	—	—	SI Table Exact Reported	S12 · Structural Analysis of Gas-exposed MOF by MicroED · Table S4

powder X-ray diffraction, Cu Kalpha

X-ray diffraction and scattering

pristine Cu3(C6O6)2 powder · Powder

pristine and 1% gas-exposed powders after 6 h exposure

Atmosphere: ambient measurement after gas exposure for loaded samples
Geometry: powder
Context: pristine versus gas-exposed framework
Measurement source: S4 · Powder X-ray Diffraction · Figure S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
bulk crystallinity after gas exposure	no significant changes to bulk crystallinity / peak intensities	—	—	Text Qualitative	5 · Spectroscopic Assessment · Figure 4
pXRD (110) peak position, H2S exposed	8.02 deg 2theta	—	—	Visual Estimate Exact Reported	S4 · Powder X-ray Diffraction · Figure S1
pXRD (220) peak position, H2S exposed	15.90 deg 2theta	—	—	Visual Estimate Exact Reported	S4 · Powder X-ray Diffraction · Figure S1
pXRD (40-2) peak position, H2S exposed	30.33 deg 2theta	—	—	Visual Estimate Exact Reported	S4 · Powder X-ray Diffraction · Figure S1
pXRD (110) peak position, NH3 exposed	8.01 deg 2theta	—	—	Visual Estimate Exact Reported	S4 · Powder X-ray Diffraction · Figure S1
pXRD (220) peak position, NH3 exposed	15.91 deg 2theta	—	—	Visual Estimate Exact Reported	S4 · Powder X-ray Diffraction · Figure S1
pXRD (40-2) peak position, NH3 exposed	30.42 deg 2theta	—	—	Visual Estimate Exact Reported	S4 · Powder X-ray Diffraction · Figure S1
pXRD (110) peak position, NO exposed	7.98 deg 2theta	—	—	Visual Estimate Exact Reported	S4 · Powder X-ray Diffraction · Figure S1
pXRD (220) peak position, NO exposed	15.91 deg 2theta	—	—	Visual Estimate Exact Reported	S4 · Powder X-ray Diffraction · Figure S1
pXRD (40-2) peak position, NO exposed	30.53 deg 2theta	—	—	Visual Estimate Exact Reported	S4 · Powder X-ray Diffraction · Figure S1
pXRD (110) peak position, pristine	7.92 deg 2theta	—	—	Visual Estimate Exact Reported	S4 · Powder X-ray Diffraction · Figure S1
pXRD (220) peak position, pristine	15.85 deg 2theta	—	—	Visual Estimate Exact Reported	S4 · Powder X-ray Diffraction · Figure S1
pXRD (40-2) peak position, pristine	30.42 deg 2theta	—	—	Visual Estimate Exact Reported	S4 · Powder X-ray Diffraction · Figure S1