Diffraction Structure — Chemiresistive Detection of Gaseous Hydrocarbons and Interrogation of Charge Transport in Cu[Ni(2,3-pyrazinedithiolate) 2 ] by Gas Adsorption

3 measurement groups · 17 results

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

Powder X-ray diffraction and Rietveld refinement

X-ray diffraction and scattering

Activated Cu[Ni(pdt)2] powder · Powder

Fully desolvated Cu[Ni(pdt)2] loaded in 1.0 mm borosilicate capillary inside N2 glovebox; synchrotron PXRD at 298 K; wavelength 0.45212 A for refinement.

Temperature: 298
Atmosphere: Evacuated/desolvated
Geometry: 1.0 mm borosilicate capillary
Context: Pristine activated framework powder
Measurement source: SI p.S-9 · Structure Determination by Powder X-ray Diffraction · Figure S11; Table S3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Activated Cu[Ni(pdt)2] unit-cell a	6.8132(10) A	—	(10)	SI Table Exact Reported	SI p.S-10 · Structure Determination by Powder X-ray Diffraction · Table S3
Activated Cu[Ni(pdt)2] unit-cell c	16.166(2) A	—	(2)	SI Table Exact Reported	SI p.S-10 · Structure Determination by Powder X-ray Diffraction · Table S3
Activated Cu[Ni(pdt)2] space group	P42/mmc	—	—	SI Table Exact Reported	SI p.S-10 · Structure Determination by Powder X-ray Diffraction · Table S3
Activated Cu[Ni(pdt)2] unit-cell volume	750.4(2) A3	—	(2)	SI Table Exact Reported	SI p.S-10 · Structure Determination by Powder X-ray Diffraction · Table S3

Synchrotron powder X-ray diffraction under C2H2 dosing

X-ray diffraction and scattering

C2H2-dosed Cu[Ni(pdt)2] capillary PXRD sample · Powder

C2H2 pressures of 20, 92, 291, 591, and 1077 mbar at 298 K; patterns consistent with P42/mmc and refined by Rietveld/Pawley methods.

Temperature: 298
Atmosphere: C2H2 gas
Geometry: Gas-dosing capillary cell
Context: Acetylene-loaded framework
Measurement source: SI p.S-9 · Structure Determination by Powder X-ray Diffraction · Figures S12-S16; Table S3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Acetylene distance from pyrazine-ring centroids	3.4117(4) A	—	(4)	Text Exact Reported	main p.5009 · Determination of Guest-Adsorbed Structures · Figure 4a
C2H2-dosed 1077 mbar unit-cell volume	751.59(19) A3	—	(19)	SI Table Exact Reported	SI p.S-10 · Structure Determination by Powder X-ray Diffraction · Table S3
C2H2-dosed 20 mbar unit-cell a	6.8175(8) A	—	(8)	SI Table Exact Reported	SI p.S-10 · Structure Determination by Powder X-ray Diffraction · Table S3
C2H2 occupancy at 20 mbar	99.9(13)%	0.999 fraction	(13)%	SI Table Exact Reported	SI p.S-10 · Structure Determination by Powder X-ray Diffraction · Table S3
C2H2-dosed 291 mbar unit-cell a	6.8206(8) A	—	(8)	SI Table Exact Reported	SI p.S-10 · Structure Determination by Powder X-ray Diffraction · Table S3
C2H2 occupancy at 291 mbar	100.0(13)%	1 fraction	(13)%	SI Table Exact Reported	SI p.S-10 · Structure Determination by Powder X-ray Diffraction · Table S3

Synchrotron powder X-ray diffraction under C2H4 dosing

X-ray diffraction and scattering

C2H4-dosed Cu[Ni(pdt)2] capillary PXRD sample · Powder

C2H4 pressures of 24, 88, 273, 589, and 985 mbar at 298 K; patterns consistent with P42/mmc and refined by Rietveld/Pawley methods.

Temperature: 298
Atmosphere: C2H4 gas
Geometry: Gas-dosing capillary cell
Context: Ethylene-loaded framework
Measurement source: SI p.S-9 · Structure Determination by Powder X-ray Diffraction · Figures S17-S21; Table S4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Ethylene-loaded lattice expansion	0.3% upon adsorption	0.003 fractional expansion	—	Text Rounded Reported	main p.5009 · Determination of Guest-Adsorbed Structures
Ethylene distance from pyrazine-ring centroids	3.4193(2) A	—	(2)	Text Exact Reported	main p.5009 · Determination of Guest-Adsorbed Structures · Figure 4b
C2H4 occupancy at 24 mbar	38.1(13)%	0.381 fraction	(13)%	SI Table Exact Reported	SI p.S-17 · Structure Determination by Powder X-ray Diffraction · Table S4
C2H4-dosed 273 mbar unit-cell a	6.8342(9) A	—	(9)	SI Table Exact Reported	SI p.S-17 · Structure Determination by Powder X-ray Diffraction · Table S4
C2H4 occupancy at 273 mbar	80.6(14)%	0.806 fraction	(14)%	SI Table Exact Reported	SI p.S-17 · Structure Determination by Powder X-ray Diffraction · Table S4
C2H4 occupancy at 985 mbar	89.2(14)%	0.892 fraction	(14)%	SI Table Exact Reported	SI p.S-17 · Structure Determination by Powder X-ray Diffraction · Table S4
C2H4-dosed 985 mbar unit-cell volume	752.76(8) A3	—	(8)	SI Table Exact Reported	SI p.S-17 · Structure Determination by Powder X-ray Diffraction · Table S4