cMOF Evidence Base
Diffraction Structure — Aliovalent Substitution Tunes Physical Properties in a Conductive Bis(dithiolene) Two-Dimensional Metal-Organic Framework

Measurement evidence

Diffraction Structure

Aliovalent Substitution Tunes Physical Properties in a Conductive Bis(dithiolene) Two-Dimensional Metal-Organic Framework · Wang L., Daru A., Jangid B. et al. · Journal of the American Chemical Society · 2024 · 12063-12073

2 measurement groups · 11 results

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

Powder X-ray diffraction and Rietveld refinement

X-ray diffraction and scattering

Ni3(THT)2 black powder · Powder

Laboratory PXRD on Rigaku MiniFlex with Cu Kalpha; Bragg-Brentano reflection geometry; GSAS-II refinement over 3-33 degrees

Geometry
powder
Context
Ni3(THT)2 compared with Fe3(THT)2
Measurement source
8 · Figure S6 and Table S3 · Table S3
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Rietveld unit-cell volume1536.098——SI Table
Exact Reported		9 · Characterization Data · Table S3
Rietveld a lattice parameter22.703(8)——SI Table
Rounded Reported		9 · Characterization Data · Table S3
Rietveld c lattice parameter3.441(1)——SI Table
Rounded Reported		9 · Characterization Data · Table S3
PXRD crystallinity after transmetalationpeaks almost identical to Fe3(THT)2——Text
Qualitative		2 · Results and Discussion · Figures 2A, S4-S5
Reduced chi-squared14.82——SI Table
Exact Reported		9 · Characterization Data · Table S3
Rietveld GOF3.85——SI Table
Exact Reported		9 · Characterization Data · Table S3
Rietveld Rp2.26%——SI Table
Exact Reported		9 · Characterization Data · Table S3
Rietveld Rwp3.28%——SI Table
Exact Reported		9 · Characterization Data · Table S3
Rietveld space groupP6/mmm (#191)——SI Table
Exact Reported		9 · Characterization Data · Table S3

PXRD after air or water exposure

X-ray diffraction and scattering

Ni3(THT)2 black powder · Powder

Ni3(THT)2 and Fe3(THT)2 under aerobic atmosphere or soaking in water for two weeks

Atmosphere
air or water exposure
Geometry
powder
Context
Ni target versus Fe control
Measurement source
8 · Characterization Data · Figure S5
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Fe3(THT)2 air/water PXRD stabilitylikely less stable in air; noticeable peak changes at around 15 and 27 deg——Caption
Qualitative		8 · Characterization Data · Figure S5
Ni3(THT)2 air/water PXRD stabilitystructure maintained under air or water for two weeks——Caption
Qualitative		8 · Characterization Data · Figure S5