Diffraction Structure — Mixed proton-electron conductivity in a dynamic 3D metal-organic framework

4 measurement groups · 19 results

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

H12-Fe2-(DOBDP)3 (_d) · Powder

PXRD data for Fe partially hydrated, partially dehydrated and dehydrated phases refined/indexed in P-1 using Expo2014/Expo2024.

Temperature: 297
Geometry: powder
Context: processed Fe MOF phases
Measurement source: p016-p017 · Crystal structure/unit cell parameters determination · Table S4; Figure S11

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Fe _d PXRD-derived a lattice parameter	17.635(12)	17.635 Angstrom	(12)	SI Table Exact Reported	p016 · Table S4 · Table S4
Fe _d PXRD-derived unit-cell volume	2517(3)	2517 Angstrom^3	(3)	SI Table Exact Reported	p016 · Table S4 · Table S4
Fe _pd PXRD-derived a lattice parameter	14.67	14.67 Angstrom	—	SI Table Rounded Reported	p016 · Table S4 · Table S4
Fe _ph PXRD-derived a lattice parameter	18.359	18.359 Angstrom	—	SI Table Rounded Reported	p016 · Table S4 · Table S4

H12-(Fe-Al-Sc-In)2-(DOBDP)3_h · Powder

Powder XRD patterns for five isostructural Al, Fe, Sc, In monometallic and Fe-Al-Sc-In tetrametallic MOFs.

Geometry: powder
Context: pristine hydrated framework powders
Measurement source: p004 · Synthesis and physicochemical analysis · Figure 1B

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Tetrametallic Al fraction by ICP-OES	0.06	0.06 fraction of metal sites	—	Text Rounded Reported	p004 · Synthesis and physicochemical analysis · Figure 1G
Tetrametallic Fe fraction by ICP-OES	Fe:Al:Sc:In = 0.31:0.06:0.44:0.19	0.31 fraction of metal sites	—	Text Rounded Reported	p004 · Synthesis and physicochemical analysis · Figure 1G
Tetrametallic In fraction by ICP-OES	0.19	0.19 fraction of metal sites	—	Text Rounded Reported	p004 · Synthesis and physicochemical analysis · Figure 1G
Tetrametallic Sc fraction by ICP-OES	0.44	0.44 fraction of metal sites	—	Text Rounded Reported	p004 · Synthesis and physicochemical analysis · Figure 1G

H12-Al2-(DOBDP)3 super-hydrated single crystals · Single Crystal

MAR345 image-plate detector, Mo-Kalpha radiation, crystal flash cooled to 150 K under N2.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Al _sh CCDC number	2395266	—	—	SI Table Exact Reported	p010 · Instrumentation
Al _sh a=b lattice parameter	17.3871(14)	17.3871 Angstrom	(14)	SI Table Exact Reported	p004 · Table S2.1 · Table S2.1
Al _sh c lattice parameter	9.1827(9)	9.1827 Angstrom	(9)	SI Table Exact Reported	p004 · Table S2.1 · Table S2.1
Al _sh unit-cell volume	2404.1(5)	2404.1 Angstrom^3	(5)	SI Table Exact Reported	p004 · Table S2.1 · Table S2.1

H12-Fe2-(DOBDP)3.21H2O (_sh) single crystal / mixed phase · Single Crystal

MAR345 image-plate detector, Mo-Kalpha radiation, crystal flash cooled to 150 K under N2.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Hexagonal channel width along c axis	about 13 A wide	13 Angstrom	—	Text Approximate	p003-p004 · Synthesis and physicochemical analysis · Figure 1A
Fe _sh CCDC number	2395265	—	—	SI Table Exact Reported	p010 · Instrumentation
Fe _sh a=b lattice parameter	17.7247(12)	17.7247 Angstrom	(12)	SI Table Exact Reported	p004 · Table S2.1 · Table S2.1
Fe _sh c lattice parameter	9.3300(6)	9.33 Angstrom	(6)	SI Table Exact Reported	p004 · Table S2.1 · Table S2.1
Fe _sh space group	P-3c1	—	—	SI Table Exact Reported	p004 · Table S2.1 · Table S2.1
Fe _sh unit-cell volume	2538.5(4)	2538.5 Angstrom^3	(4)	SI Table Exact Reported	p004 · Table S2.1 · Table S2.1
Number of hydrogen-bond sets in Fe _sh	nine sets of H-bonds	9 sets	—	Text Exact Reported	p009 · Table S3 discussion · Table S3; Figure S4