Diffraction Structure — High electrical conductivity and high porosity in a Guest@MOF material: Evidence of TCNQ ordering within Cu3BTC2 micropores

Measurement evidence

Diffraction Structure

High electrical conductivity and high porosity in a Guest@MOF material: Evidence of TCNQ ordering within Cu3BTC2 micropores · Schneider C., Ukaj D., Koerver R. et al. · Chemical Science · 2018 · 7405-7412

1 measurement group · 6 results

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

Powder X-ray diffraction (PXRD)

X-ray diffraction and scattering

VPI xTCNQ@Cu3BTC2 concentration series · Powder

2theta range 5-50 degrees, step 0.0016413 degrees, PANalytical Empyrean with Cu X-ray tube operated at 45 kV and 40 mA; samples in 0.7 mm borosilicate capillaries.

Geometry: capillary spinner
Context: pristine and TCNQ-loaded Cu3BTC2 series
Measurement source: 7406-7407, 7410 · Results and Experimental - Powder X-ray diffraction · Figure 1; Figures S1-S4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Liquid-infiltrated sample (111) ordering	no pronounced (111) reflection	—	—	Text Qualitative	S15-S16 · Liquid phase infiltration · Figure S21
Pawley fit rwp for 1.0TCNQ@Cu3BTC2 with Fm-3m	rwp = 11.03	—	—	Figure Axis Exact Reported	S3 · Powder X-ray diffraction · Figure S4
Pawley fit rwp for 1.0TCNQ@Cu3BTC2 with Pn-3mMarked as a best value within this paper	rwp = 7.25	—	—	Figure Axis Exact Reported	S3 · Powder X-ray diffraction · Figure S4
(111) reflection position	2theta = 5.82 degrees	—	—	Text Exact Reported	7406 · Results · Figure 1
Cu(TCNQ) byproduct reflection	weak reflection at 15.77 degrees	—	—	Text Exact Reported	7406-7407 · Results · Figure 1; Figure S1
Additional reflections inconsistent with parent cell	10.65, 15.44 and 18.20 degrees	—	—	Text Exact Reported	7407 · Results · Figure S4