Diffraction Structure — Semiconducting Conjugated Coordination Polymer with High Charge Mobility Enabled by “4 + 2” Phenyl Ligands

Measurement evidence

Diffraction Structure

Semiconducting Conjugated Coordination Polymer with High Charge Mobility Enabled by “4 + 2” Phenyl Ligands · Huang X., Fu S., Lin C. et al. · Journal of the American Chemical Society · 2023 · 2430-2438

1 measurement group · 12 results

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

continuous rotation electron diffraction (c-RED), PXRD Pawley/Rietveld refinement

X-ray diffraction and scattering Electron diffraction

as-synthesised Cu4DHTTB crystals/powder · Powder

3D ED data collected on JEOL JEM2100 TEM at 200 kV; PXRD with Cu K alpha radiation over 5-80 deg 2theta in Bragg-Brentano reflection mode.

Context: pristine Cu4DHTTB framework
Measurement source: 2433 · Results and Discussion · Figures 1-2; Tables S2-S3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
unit cell a	a = 9.3150(19) A	—	(19)	SI Table Exact Reported	SI p. 23 · Table S2 · Table S2
unit cell b	b = 4.4800(9) A	—	(9)	SI Table Exact Reported	SI p. 23 · Table S2 · Table S2
unit cell beta	beta = 90.742(7) deg	—	(7)	SI Table Exact Reported	SI p. 23 · Table S2 · Table S2
unit cell c	c = 11.925(2) A	—	(2)	SI Table Exact Reported	SI p. 23 · Table S2 · Table S2
unit cell volume	V = 497.60(17) A3	—	(17)	SI Table Exact Reported	SI p. 23 · Table S2 · Table S2
c-RED maximum resolution	up to 0.7 A; SI Figure S7 says 0.707 A	—	—	Caption Rounded Reported	SI p. 15 · Figure S7 · Figure S7
intersection angle between adjacent ligand planes	about 75.12 deg	—	—	Text Approximate	2433 · Results and Discussion · Figure 2c
adjacent pi-pi stacked DHTTB plane distance	about 3.52 A	—	—	Text Approximate	2433 · Results and Discussion · Figure 2b
PXRD refinement Rp	Rp = 1.71%	—	—	Text Exact Reported	2433 · Results and Discussion · Figure 1e
PXRD refinement Rwp	Rwp = 2.99%	—	—	Text Exact Reported	2433 · Results and Discussion · Figure 1e
ribbon-like pi-d chain width	width < 1 nm	—	<	Text Approximate	2433 · Results and Discussion · Figure 2d,f
space group	P21/n	—	—	Text Exact Reported	2433 · Results and Discussion · Table S2