Diffraction Structure — A stable porphyrinic metal-organic framework pore-functionalized by high-density carboxylic groups for proton conduction

3 measurement groups · 13 results

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

BUT-83 after boiling-water and concentrated-HCl treatments · Powder

PXRD compared as-synthesised, simulated, boiling-water-treated and concentrated-HCl-treated samples.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD stability after boiling water and concentrated HCl treatment	PXRD patterns remained unchanged after 24 h treatments	—	—	Text Qualitative	14526 · main text · Fig. 2a
As-synthesised phase purity by PXRD	experimental PXRD pattern matches simulated pattern, indicating pure phase	—	—	Text Qualitative	14526 · main text · Fig. 2a

As-synthesised BUT-83 deep purple/hexagon-shaped crystals · Single Crystal

Data collected at 100 K; disordered solvent electron density squeezed.

Temperature: 100
Geometry: single crystal
Context: pristine target framework
Measurement source: S7-S8 · Single-crystal X-ray diffraction for BUT-83 · Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Co-Npyridine bond distance	2.330(4) A	—	(4)	Text Exact Reported	14526 · main text · Fig. 1
Co-Npyrrole bond distance	2.057(4) and 2.068(4) A	—	(4)	Text Exact Reported	14526 · main text · Fig. 1
Neighbouring carbonyl O-O distance	about 2.984 A	—	—	Text Approximate	14526 · main text · Fig. 1
Neighbouring hydroxyl O-O distance	about 4.739 A	—	—	Text Approximate	14526 · main text · Fig. 1
Total solvent-accessible volume after activation	9.8%	—	—	Text Rounded Reported	14526 · main text
a axis	33.0267(7) A	—	(7)	SI Table Exact Reported	S8 · Table S1 · Table S1
c axis	9.1815(3) A	—	(3)	SI Table Exact Reported	S8 · Table S1 · Table S1
R1 after squeeze for I > 2sigma(I)	R1 = 0.0860	—	—	SI Table Exact Reported	S8 · Table S1 · Table S1
BUT-83 space group	R-3 (trigonal)	—	—	SI Table Exact Reported	S8 · Table S1 · Table S1
Unit-cell volume	8673.1(5) A^3	—	(5)	SI Table Exact Reported	S8 · Table S1 · Table S1

Co(DpyDtolP) powder · Powder

PXRD pattern of Co(DpyDtolP) compared with simulated pattern.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Co(DpyDtolP) synthesis and phase purity by PXRD	PXRD confirms successful MOF synthesis and phase purity	—	—	Text Qualitative	S6 · Synthesis of Co(DpyDtolP) · Fig. S7