Diffraction Structure — Ultra-Stable Metal-Organic Framework with Concurrent High Proton Conductivity and Fluorescence Sensing for Nitrobenzene

2 measurement groups · 13 results

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

powder X-ray diffraction stability comparisons

X-ray diffraction and scattering

yellow block single crystals of compound 1 · Single Crystal

PXRD after heating at 100, 150, 200, 250 and 300 °C for 24 h in air; after water immersion for over one month; after organic-solvent soaking for one month; after pH 3-11 for 2 weeks; after pH 2 and pH 12 for several hours; after proton-conducting measurement

Atmosphere: air for thermal treatment; aqueous/solvent media for chemical stability
Geometry: powder patterns
Context: pristine framework stability
Measurement source: p003-p005 / 7860-7862 · Thermal and Chemical Stabilities; Proton Conduction · Figures 2b, 3, S2, S4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD after proton-conducting measurement	PXRD after proton-conducting measurement agreed well with the simulated pattern	—	—	Text Qualitative	p005 / 7862 · Proton Conduction · Figure S4
pH stability range by PXRD	pH 3-11 for 2 weeks retained PXRD match to simulated pattern	—	—	Text Range	p003 / 7860 · Thermal and Chemical Stabilities · Figures 3c and S2
PXRD retention after heating	PXRD patterns after storage at 100, 150, 200, 250, and 300 °C in air for 24 h display almost identical diffraction peaks	—	—	Text Qualitative	p003 / 7860 · Thermal and Chemical Stabilities · Figure 2b
PXRD retention after water immersion	immersed in water for over a month; no difference from simulated pattern	—	—	Text Qualitative	p003 / 7860 · Thermal and Chemical Stabilities · Figure 3a

single-crystal X-ray diffraction; Bruker SMART APEX CCD; Mo Kalpha radiation

X-ray diffraction and scattering

yellow block single crystals of compound 1 · Single Crystal

data collected at 293 K; direct methods and full-matrix least-squares refinement; CCDC 2080723

Temperature: 293
Geometry: single crystal
Context: pristine MOF structure assignment
Measurement source: p003 / 7860 · Experimental Section - X-ray Single-Crystal Structure Determination · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
unit-cell a axis	16.378(3)	—	(3)	Table Exact Reported	p003 / 7860 · Table 1 · Table 1
unit-cell b axis	16.378(3)	—	(3)	Table Exact Reported	p003 / 7860 · Table 1 · Table 1
unit-cell c axis	27.376(7)	—	(7)	Table Exact Reported	p003 / 7860 · Table 1 · Table 1
unit-cell volume	7344(3)	—	(3)	Table Exact Reported	p003 / 7860 · Table 1 · Table 1
Cu-N bond distance range	1.991(2)-2.062(2)	—	—	Text Range	p003 / 7860 · Structure Description and Discussion · Table S1
calculated crystal density	1.975	—	—	Table Exact Reported	p003 / 7860 · Table 1 · Table 1
CIF chemical formula sum	C8 H12 Cu3 N16 Na	—	—	Text Exact Reported	CIF text · _chemical_formula_sum
R1 for observed reflections	0.0387	—	—	Table Exact Reported	p003 / 7860 · Table 1 · Table 1
space group	I4(1)/acd	—	—	Table Exact Reported	p003 / 7860 · Table 1 · Table 1