Diffraction Structure — Cu3(hexaiminotriphenylene)2: An electrically conductive 2D metal-organic framework for chemiresistive sensing

3 measurement groups · 6 results

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

Cu3(HITP)2 synthesised from Cu(I) precursor · Powder

Alternate Cu(I)-precursor sample compared by PXRD and Cu 2p XPS to typical Cu(II)-route material and Cu metal control.

Atmosphere: Air synthesis; measurement atmosphere not specified.
Context: pristine
Measurement source: SI pp.S5,S10-S11 · Discussion of Cu mixed-valency in Cu3(HITP)2 · Figs. S5-S6

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu(I)-route product lacks Cu metal	No Cu metal observed by PXRD for alternate Cu(I)-route Cu3(HITP)2; Cu 2p XPS shows same peaks as Cu(II)-route sample.	—	—	Text Qualitative	SI p.S5 · Discussion of Cu mixed-valency in Cu3(HITP)2 · Figs. S5-S6

Bulk Cu3(HITP)2 black crystalline solid · Powder

PXRD with Cu Kalpha source in theta/2theta Bragg-Brentano geometry; simulated and experimental patterns compared.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Broad [001] PXRD reflection position	2theta = 27.8 degrees	—	—	Text Exact Reported	main p.1, article p.4349 · Results · Fig. 2
Simulated hexagonal unit-cell a and b parameters	a = b = 22.3 angstrom	—	—	Text Exact Reported	main p.1, article p.4349 · Results · Fig. 2
Simulated hexagonal unit-cell c parameter	c = 6.6 angstrom	—	—	Text Exact Reported	main p.1, article p.4349 · Results · Fig. 2
Structure assignment	Hexagonal 2D structure with slipped-parallel stacking of 2D sheets; isostructural with Ni3(HITP)2.	—	—	Text Qualitative	main p.1, article p.4349 · Results · Fig. 2

Crude Cu(opd)2 anaerobic control product · Powder

Anaerobic Cu(OAc)2/opd control reaction product characterised to identify Cu metal signatures.

Atmosphere: Anaerobic synthesis.
Context: model_system
Measurement source: SI pp.S4,S8-S9 · Discussion of Cu mixed-valency in Cu3(HITP)2 · Figs. S3-S4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu metal observed in Cu(opd)2 control reaction	Cu metal clearly observed by PXRD and Cu 2p XPS in anaerobic Cu(opd)2 control product.	—	—	Text Qualitative	SI p.S4 · Discussion of Cu mixed-valency in Cu3(HITP)2 · Figs. S3-S4