Diffraction Structure — Tuning Electrical- and Photo-Conductivity by Cation Exchange within a Redox-Active Tetrathiafulvalene-Based 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.

TTF@1 crystals · Single Crystal

Room-temperature PXRD; patterns compared with simulated single-crystal data and solvent/pH stability patterns.

Temperature: room temperature
Atmosphere: ambient
Geometry: Powder
Context: Post-exchange framework integrity and stability.
Measurement source: S3-S8 · Characterizations and Figures S1-S5 · Figures S1-S5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
MV@1 solvent and pH stability by PXRD	PXRD checked after soaking in different solvents and after keeping at pH 2-11 for 24 h.	—	—	Caption Qualitative	S8-S9 · Figures S4-S5 captions · Figures S4-S5
PXRD structural integrity after cation exchange	PXRD patterns match simulated single-crystal data; essential peaks remain after cation exchange.	—	—	Caption Qualitative	S7 · Figure S1 caption · Figure S1
TTF@1 solvent and pH stability by PXRD	PXRD checked after soaking in different solvents and after keeping at pH 2-11 for 24 h.	—	—	Caption Qualitative	S7-S8 · Figures S2-S3 captions · Figures S2-S3

Me2NH2@1 crystals · Single Crystal

Orthorhombic structure data listed in SI Table S1; parent data at 153 K.

Temperature: 153
Atmosphere: Nitrogen low-temperature flow for XRD collection stated generally.
Geometry: Single crystal
Context: Pristine parent framework control.
Measurement source: S5 · Table S1 · Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
unit cell volume	12398(6) A3	—	(6)	SI Table Exact Reported	S5 · Table S1 · Table S1
space group	Cccm	—	—	SI Table Exact Reported	S5 · Table S1 · Table S1

MV@1 crystals · Single Crystal

193 K; solvent disorder removed using solvent mask in OLEX2.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
unit cell a	14.4482(10) A	—	(10)	SI Table Exact Reported	S5 · Table S1 · Table S1
unit cell b	36.174(2) A	—	(2)	SI Table Exact Reported	S5 · Table S1 · Table S1
unit cell c	23.143(14) A	—	(14)	SI Table Exact Reported	S5 · Table S1 · Table S1
unit cell volume	12095(14) A3	—	(14)	SI Table Exact Reported	S5 · Table S1 · Table S1
C(9)-C(10) bond length	1.304(18) A	—	(18)	SI Table Exact Reported	S6 · Table S2 · Table S2
crystallographic density	1.137 g cm-3	—	—	SI Table Exact Reported	S5 · Table S1 · Table S1
space group	Cccm	—	—	SI Table Exact Reported	S5 · Table S1 · Table S1

TTF@1 crystals · Single Crystal

193 K; solvent disorder removed using solvent mask in OLEX2.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
unit cell a	14.6762(10) A	—	(10)	SI Table Exact Reported	S5 · Table S1 · Table S1
unit cell b	35.995(2) A	—	(2)	SI Table Exact Reported	S5 · Table S1 · Table S1
unit cell c	23.2084(15) A	—	(15)	SI Table Exact Reported	S5 · Table S1 · Table S1
unit cell volume	12260.2(14) A3	—	(14)	SI Table Exact Reported	S5 · Table S1 · Table S1
C(9)-C(10) bond length	1.29(2) A	—	(2)	SI Table Exact Reported	S6 · Table S2 · Table S2
crystallographic density	1.505 g cm-3	—	—	SI Table Exact Reported	S5 · Table S1 · Table S1
space group	Cccm	—	—	SI Table Exact Reported	S5 · Table S1 · Table S1