Diffraction Structure — Effects of intervalence charge transfer interaction between π-stacked mixed valent tetrathiafulvalene ligands on the electrical conductivity of 3D metal-organic frameworks

4 measurement groups · 24 results

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

Cs-MOF 4 · Powder

SXRD structures and PXRD phase-purity checks; Table 1 structural descriptors; SI crystallographic tables/CIF.

Context: pristine framework
Measurement source: 13380-13383 · Syntheses and crystal structures of MOFs · Table 1, Fig. 2; SI Tables S1-S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
angle between staggered TTF layers	87	—	—	Table Exact Reported	13380 · Syntheses and crystal structures of MOFs · Table 1
TTF central C-C bond length	1.317	—	—	Table Exact Reported	13380 · Syntheses and crystal structures of MOFs · Table 1
pi-pi stacking distance	3.707	—	—	Table Exact Reported	13380 · Syntheses and crystal structures of MOFs · Table 1
S···S distance	3.774	—	—	Table Exact Reported	13380 · Syntheses and crystal structures of MOFs · Table 1
PXRD phase purity/stability	PXRD patterns matched simulated/as-synthesized framework after drying/air exposure/pellet where tested	—	—	Text Qualitative	13382-13384 · Syntheses and crystal structures of MOFs · Fig. S2
space group	Pna21	—	—	SI Table Exact Reported	S10 · Crystallographic data of MOFs · Table S1/S2

K-MOF 2 · Powder

SXRD structures and PXRD phase-purity checks; Table 1 structural descriptors; SI crystallographic tables/CIF.

Context: pristine framework
Measurement source: 13380-13383 · Syntheses and crystal structures of MOFs · Table 1, Fig. 2; SI Tables S1-S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
angle between staggered TTF layers	65	—	—	Table Exact Reported	13380 · Syntheses and crystal structures of MOFs · Table 1
TTF central C-C bond length	1.347	—	—	Table Exact Reported	13380 · Syntheses and crystal structures of MOFs · Table 1
pi-pi stacking distance	3.673	—	—	Table Exact Reported	13380 · Syntheses and crystal structures of MOFs · Table 1
S···S distance	3.791	—	—	Table Exact Reported	13380 · Syntheses and crystal structures of MOFs · Table 1
PXRD phase purity/stability	PXRD patterns matched simulated/as-synthesized framework after drying/air exposure/pellet where tested	—	—	Text Qualitative	13382-13384 · Syntheses and crystal structures of MOFs · Fig. S2
space group	P21/c	—	—	SI Table Exact Reported	S10 · Crystallographic data of MOFs · Table S1/S2

Na-MOF 1-ox · Powder

SXRD structures and PXRD phase-purity checks; Table 1 structural descriptors; SI crystallographic tables/CIF.

Context: pristine framework
Measurement source: 13380-13383 · Syntheses and crystal structures of MOFs · Table 1, Fig. 2; SI Tables S1-S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
angle between staggered TTF layers	36	—	—	Table Exact Reported	13380 · Syntheses and crystal structures of MOFs · Table 1
TTF central C-C bond length	1.342	—	—	Table Exact Reported	13380 · Syntheses and crystal structures of MOFs · Table 1
pi-pi stacking distance	3.391	—	—	Table Exact Reported	13380 · Syntheses and crystal structures of MOFs · Table 1
S···S distance	3.729	—	—	Table Exact Reported	13380 · Syntheses and crystal structures of MOFs · Table 1
PXRD phase purity/stability	PXRD patterns matched simulated/as-synthesized framework after drying/air exposure/pellet where tested	—	—	Text Qualitative	13382-13384 · Syntheses and crystal structures of MOFs · Fig. S2
space group	Ibam	—	—	SI Table Exact Reported	S10 · Crystallographic data of MOFs · Table S1/S2

Rb-MOF 3 · Powder

SXRD structures and PXRD phase-purity checks; Table 1 structural descriptors; SI crystallographic tables/CIF.

Context: pristine framework
Measurement source: 13380-13383 · Syntheses and crystal structures of MOFs · Table 1, Fig. 2; SI Tables S1-S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
angle between staggered TTF layers	64	—	—	Table Exact Reported	13380 · Syntheses and crystal structures of MOFs · Table 1
TTF central C-C bond length	1.33	—	—	Table Exact Reported	13380 · Syntheses and crystal structures of MOFs · Table 1
pi-pi stacking distance	3.666	—	—	Table Exact Reported	13380 · Syntheses and crystal structures of MOFs · Table 1
S···S distance	3.82	—	—	Table Exact Reported	13380 · Syntheses and crystal structures of MOFs · Table 1
PXRD phase purity/stability	PXRD patterns matched simulated/as-synthesized framework after drying/air exposure/pellet where tested	—	—	Text Qualitative	13382-13384 · Syntheses and crystal structures of MOFs · Fig. S2
space group	Pbcn	—	—	SI Table Exact Reported	S10 · Crystallographic data of MOFs · Table S1/S2