cMOF Evidence Base
Diffraction Structure — Precise tuning of interlayer electronic coupling in layered conductive metal-organic frameworks

Measurement evidence

Diffraction Structure

Precise tuning of interlayer electronic coupling in layered conductive metal-organic frameworks · Lu Y., Zhang Y., Yang C.-Y. et al. · Nature Communications · 2022 · 7240

8 measurement groups · 37 results

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

Pawley refinement of PXRD

X-ray diffraction and scattering

Ni3(HATI_C1)2 black powder · Powder

Refined in BIOVA Materials Studio Reflex, 2theta 2.5-40 deg, fixed atom coordinates, pseudo-Voigt profile.

Temperature
room temperature
Geometry
powder PXRD
Context
pristine
Measurement source
4 · Pawley refinement · Supplementary Fig. 10/Table 1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
DFT/Pawley unit cell a28.0 Angstrom——SI Table
Exact Reported		31 · Supplementary Tables · Supplementary Table 1
DFT/Pawley unit cell alpha81.5 degree——SI Table
Exact Reported		31 · Supplementary Tables · Supplementary Table 1
DFT/Pawley unit cell b27.9 Angstrom——SI Table
Exact Reported		31 · Supplementary Tables · Supplementary Table 1
DFT/Pawley unit cell beta70.5 degree——SI Table
Exact Reported		31 · Supplementary Tables · Supplementary Table 1
DFT/Pawley unit cell c6.82 Angstrom——SI Table
Exact Reported		31 · Supplementary Tables · Supplementary Table 1
DFT/Pawley unit cell gamma119.2 degree——SI Table
Exact Reported		31 · Supplementary Tables · Supplementary Table 1
Pawley Rp2.76 %——Text
Exact Reported		4 · Pawley refinement · Supplementary Fig. 10
Pawley Rwp3.83 %——Text
Exact Reported		4 · Pawley refinement · Supplementary Fig. 10

Pawley refinement of PXRD

X-ray diffraction and scattering

Ni3(HATI_C3)2 black powder · Powder

Refined in BIOVA Materials Studio Reflex, 2theta 2.5-40 deg, fixed atom coordinates, pseudo-Voigt profile.

Temperature
room temperature
Geometry
powder PXRD
Context
pristine
Measurement source
4 · Pawley refinement · Supplementary Fig. 10/Table 1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
DFT/Pawley unit cell a28.0 Angstrom——SI Table
Exact Reported		31 · Supplementary Tables · Supplementary Table 1
DFT/Pawley unit cell alpha81.2 degree——SI Table
Exact Reported		31 · Supplementary Tables · Supplementary Table 1
DFT/Pawley unit cell b27.9 Angstrom——SI Table
Exact Reported		31 · Supplementary Tables · Supplementary Table 1
DFT/Pawley unit cell beta69.4 degree——SI Table
Exact Reported		31 · Supplementary Tables · Supplementary Table 1
DFT/Pawley unit cell c7.35 Angstrom——SI Table
Exact Reported		31 · Supplementary Tables · Supplementary Table 1
DFT/Pawley unit cell gamma119.6 degree——SI Table
Exact Reported		31 · Supplementary Tables · Supplementary Table 1
Pawley Rp3.86 %——Text
Exact Reported		4 · Pawley refinement · Supplementary Fig. 10
Pawley Rwp5.43 %——Text
Exact Reported		4 · Pawley refinement · Supplementary Fig. 10

Pawley refinement of PXRD

X-ray diffraction and scattering

Ni3(HATI_C4)2 black powder · Powder

Refined in BIOVA Materials Studio Reflex, 2theta 2.5-40 deg, fixed atom coordinates, pseudo-Voigt profile.

Temperature
room temperature
Geometry
powder PXRD
Context
pristine
Measurement source
4 · Pawley refinement · Supplementary Fig. 10/Table 1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
DFT/Pawley unit cell a28.0 Angstrom——SI Table
Exact Reported		31 · Supplementary Tables · Supplementary Table 1
DFT/Pawley unit cell alpha81.0 degree——SI Table
Exact Reported		31 · Supplementary Tables · Supplementary Table 1
DFT/Pawley unit cell b27.9 Angstrom——SI Table
Exact Reported		31 · Supplementary Tables · Supplementary Table 1
DFT/Pawley unit cell beta69.1 degree——SI Table
Exact Reported		31 · Supplementary Tables · Supplementary Table 1
DFT/Pawley unit cell c7.44 Angstrom——SI Table
Exact Reported		31 · Supplementary Tables · Supplementary Table 1
DFT/Pawley unit cell gamma119.7 degree——SI Table
Exact Reported		31 · Supplementary Tables · Supplementary Table 1
Pawley Rp2.95 %——Text
Exact Reported		4 · Pawley refinement · Supplementary Fig. 10
Pawley Rwp2.61 %——Text
Exact Reported		4 · Pawley refinement · Supplementary Fig. 10

Powder X-ray diffraction (PXRD)

X-ray diffraction and scattering

Ni3(HATI_C1)2 black powder · Powder

Cu Kalpha radiation; room-temperature reflection geometry; optimal synthesis condition where applicable.

Temperature
room temperature
Atmosphere
ambient
Geometry
powder reflection geometry
Context
pristine
Measurement source
3 · Results · Fig. 1e
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
half width of (100) PXRD peak0.559 degree——SI Table
Exact Reported		31 · Supplementary Tables · Supplementary Table 4
interlayer pi-stacking distance3.4 A——Text
Exact Reported		3 · Results · Fig. 1e
average size of nanocrystals14.1 nm——SI Table
Exact Reported		31 · Supplementary Tables · Supplementary Table 4

Powder X-ray diffraction (PXRD)

X-ray diffraction and scattering

Ni3(HATI_C2)2 black powder · Powder

Cu Kalpha radiation; room-temperature reflection geometry; optimal synthesis condition where applicable.

Temperature
room temperature
Atmosphere
ambient
Geometry
powder reflection geometry
Context
pristine
Measurement source
30 · Supplementary Figure 19 · Supplementary Fig. 19
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
half width of (100) PXRD peak0.819 degree——SI Table
Exact Reported		31 · Supplementary Tables · Supplementary Table 4
interlayer pi-stacking distance3.59 A——Text
Exact Reported		30 · Supplementary Figure 19 · Supplementary Fig. 19
average size of nanocrystals9.6 nm——SI Table
Exact Reported		31 · Supplementary Tables · Supplementary Table 4

Powder X-ray diffraction (PXRD)

X-ray diffraction and scattering

Ni3(HATI_C3)2 black powder · Powder

Cu Kalpha radiation; room-temperature reflection geometry; optimal synthesis condition where applicable.

Temperature
room temperature
Atmosphere
ambient
Geometry
powder reflection geometry
Context
pristine
Measurement source
3 · Results · Fig. 1e
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
half width of (100) PXRD peak0.541 degree——SI Table
Exact Reported		31 · Supplementary Tables · Supplementary Table 4
interlayer pi-stacking distance3.68 A——Text
Exact Reported		3 · Results · Fig. 1e
average size of nanocrystals14.5 nm——SI Table
Exact Reported		31 · Supplementary Tables · Supplementary Table 4

Powder X-ray diffraction (PXRD)

X-ray diffraction and scattering

Ni3(HATI_C4)2 black powder · Powder

Cu Kalpha radiation; room-temperature reflection geometry; optimal synthesis condition where applicable.

Temperature
room temperature
Atmosphere
ambient
Geometry
powder reflection geometry
Context
pristine
Measurement source
3 · Results · Fig. 1e
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
half width of (100) PXRD peak0.534 degree——SI Table
Exact Reported		31 · Supplementary Tables · Supplementary Table 4
interlayer pi-stacking distance3.7 A——Text
Exact Reported		3 · Results · Fig. 1e
average size of nanocrystals14.7 nm——SI Table
Exact Reported		31 · Supplementary Tables · Supplementary Table 4

Powder X-ray diffraction (PXRD)

X-ray diffraction and scattering

Ni3(HATI_C8)2 black powder · Powder

Cu Kalpha radiation; room-temperature reflection geometry; optimal synthesis condition where applicable.

Temperature
room temperature
Atmosphere
ambient
Geometry
powder reflection geometry
Context
pristine
Measurement source
30 · Supplementary Figure 19 · Supplementary Fig. 19
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
interlayer pi-stacking distance4.37 A——Text
Exact Reported		30 · Supplementary Figure 19 · Supplementary Fig. 19