Diffraction Structure — Valence-Dependent Electrical Conductivity in a 3D Tetrahydroxyquinone-Based Metal-Organic Framework

3 measurement groups · 12 results

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

FeTHQ as-prepared powder · Powder

Fluorescence-mode EXAFS at SSRL beamline 11-2, room temperature; Demeter analysis.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
EXAFS Fe-Fe1 distance	3.89(2) A	—	(2)	SI Table Exact Reported	S6 · Table S3 · Table S3
EXAFS Fe-O1 distance	2.03(1) A	—	(1)	SI Table Exact Reported	S6 · Table S3 · Table S3
EXAFS R-factor	0.006	—	—	SI Table Exact Reported	S6 · Table S3 · Table S3

FeTHQ_redox2 · Pellet

PXRD comparison of as-prepared FeTHQ, oxidised FeTHQ_ox, reduced FeTHQ_red samples, and redox samples.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD after 2 weeks air oxidation	Diffraction pattern unchanged in the 2 weeks	—	—	Text Qualitative	21246 · main text · Figure S9
Pellet crystallinity preservation	Crystallinity was preserved during pressing	—	—	Text Qualitative	21244 · main text · Figure S8
PXRD after reduction	No obvious structural change for the framework in the reduction process	—	—	Text Qualitative	21246 · main text · Figure S13

FeTHQ as-prepared powder · Powder

FeTHQ powder in 1 mm Kapton capillary measured at APS 17-BM with lambda = 0.44811 A; GSAS-II conversion and TOPAS refinement.

Temperature: 298
Geometry: Debye-Scherrer capillary geometry
Context: pristine FeTHQ powder
Measurement source: S2-S3 · Synchrotron powder XRD and crystal structure analysis · Figure 2a, Figure S1, Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Assumed solvated formula matching elemental analysis	Fe8(C6O6)6(H2O)10(DMF)1.6	—	—	SI Table Exact Reported	S5 · Table S2 caption · Table S2
Rietveld Rp	0.0256	—	—	SI Table Exact Reported	S5 · Table S1 · Table S1
Rietveld Rwp	0.0319	—	—	SI Table Exact Reported	S5 · Table S1 · Table S1
Space group	Pm-3	—	—	SI Table Exact Reported	S5 · Table S1 · Table S1
Cubic unit-cell axis a	10.5457(2) A	—	(2)	SI Table Exact Reported	S5 · Table S1 · Table S1
Unit-cell volume	1172.80(7) A^3	—	(7)	SI Table Exact Reported	S5 · Table S1 · Table S1