Diffraction Structure — Single Crystals of Electrically Conductive Two-Dimensional Metal-Organic Frameworks: Structural and Electrical Transport Properties

Measurement evidence

Diffraction Structure

Single Crystals of Electrically Conductive Two-Dimensional Metal-Organic Frameworks: Structural and Electrical Transport Properties · Day R.W., Bediako D.K., Rezaee M. et al. · ACS Central Science · 2019 · 1959-1964

1 measurement group · 15 results

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

HRTEM/FFT plus synchrotron PXRD and Pawley refinement.

X-ray diffraction and scattering Transmission electron microscopy

Cu3(HHTP)2 rods · Single Crystal

Cu3(HHTP)2 rods/flakes imaged by HRTEM; washed powder dried under dynamic vacuum, packed in air into Kapton capillary and measured by synchrotron PXRD at 295 K.

Temperature: 295 for PXRD
Atmosphere: Powder packed in air; TEM grids prepared under ambient conditions.
Context: Pristine Cu3(HHTP)2 rods, flakes and bulk powder.
Measurement source: SI p.3-4 and p.14-18 · TEM; Synchrotron PXRD of Cu3(HHTP)2; Supplementary Figures 10-13 · Main Figure 4b-c; SI Figure 13 and Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu3(HHTP)2 FFT spot spacing	0.31 nm spots in the FFT.	—	—	Text Rounded Reported	main p.4, article p.1962 · Results and Discussion · Figure 4b
Cu3(HHTP)2 Pawley monoclinic beta angle	beta = 87.22 deg	—	—	SI Table Exact Reported	SI p.18 · Supplementary Figure 13; Table S1 · Table S1
Cu3(HHTP)2 Pawley unit-cell a parameter	a = 20.87 Angstrom	—	—	SI Table Exact Reported	SI p.18 · Supplementary Figure 13; Table S1 · Table S1
Cu3(HHTP)2 Pawley unit-cell b parameter	b = 37.42 Angstrom	—	—	SI Table Exact Reported	SI p.18 · Supplementary Figure 13; Table S1 · Table S1
Cu3(HHTP)2 Pawley unit-cell c parameter	c = 3.30 Angstrom	—	—	SI Table Exact Reported	SI p.18 · Supplementary Figure 13; Table S1 · Table S1
Cu3(HHTP)2 effective stacking-axis tilt from PXRD model	Effective 15 deg tilt of the stacking axis.	—	—	Text Rounded Reported	SI p.18 · Supplementary Figure 13 · SI Figure 13
Cu3(HHTP)2 Pawley goodness of fit	GoF = 1.16	—	—	SI Table Exact Reported	SI p.18 · Supplementary Figure 13; Table S1 · Table S1
Cu3(HHTP)2 Pawley Rp	Rp = 6.09%	—	—	SI Table Exact Reported	SI p.18 · Supplementary Figure 13; Table S1 · Table S1
Cu3(HHTP)2 Pawley Rwp	Rwp = 5.23%	—	—	SI Table Exact Reported	SI p.18 · Supplementary Figure 13; Table S1 · Table S1
Cu3(HHTP)2 proposed stacking shift	Constant shift of 0.9 Angstrom in the hexagonal plane.	—	—	Text Rounded Reported	SI p.18 · Supplementary Figure 13 · SI Figure 13
Cu3(HHTP)2 Pawley unit-cell volume	Unit cell volume = 2573 Angstrom3	—	—	SI Table Exact Reported	SI p.18 · Supplementary Figure 13; Table S1 · Table S1
Cu3(HHTP)2 controllable rod/particle width upper endMarked as a best value within this paper	Widths controlled from 100 nm up to 5 um.	—	—	Text Approximate	main p.3, article p.1961 · Results and Discussion · Figure 3; SI Figure 5
Cu3(HHTP)2 controllable rod/particle width lower end	Widths controlled from 100 nm up to 5 um.	—	—	Text Approximate	main p.3, article p.1961 · Results and Discussion · Figure 3; SI Figure 5
Cu3(HHTP)2 stacking-orientation tilt upper end	Tilted approximately 15-23 deg from perpendicular to pore axis.	—	—	Text Approximate	main p.4, article p.1962 · Results and Discussion · Figure 4b; SI Figure 11
Cu3(HHTP)2 stacking-orientation tilt lower end	Tilted approximately 15-23 deg from perpendicular to pore axis.	—	—	Text Approximate	main p.4, article p.1962 · Results and Discussion · Figure 4b; SI Figure 11