Diffraction Structure — Control of the Hydroquinone/Benzoquinone Redox State in High-Mobility Semiconducting Conjugated Coordination Polymers

5 measurement groups · 17 results

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

Ag4TTBQ cRED TEM-grid nanocrystal sample · Single Crystal

TEM JEOL JEM2100 with LaB6 filament and ASI Timepix camera at 200 kV; REDp reconstruction, XRS intensity extraction, SHELXT structure solution.

Atmosphere: vacuum in TEM
Geometry: TEM-grid nanocrystals
Context: pristine framework
Measurement source: SI p.4 · 3D Electron Diffraction Technique, continuous Rotation Electron Diffraction · Table S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
cRED unit-cell a	a = 10.340(2) Angstrom	—	(2)	SI Table Exact Reported	SI p.21 · Table S2 · Table S2
cRED unit-cell b	b = 4.1709(8) Angstrom	—	(8)	SI Table Exact Reported	SI p.21 · Table S2 · Table S2
cRED beta angle	beta = 105.16(3) deg	—	(3)	SI Table Exact Reported	SI p.21 · Table S2 · Table S2
cRED unit-cell c	c = 11.940(2) Angstrom	—	(2)	SI Table Exact Reported	SI p.21 · Table S2 · Table S2
cRED space group	I2/m	—	—	SI Table Exact Reported	SI p.21 · Table S2 · Table S2
C=O bond length in Ag4TTBQ	1.242 Angstrom	—	—	Text Exact Reported	main p.6 · Results and Discussion · Figure 3a

as-synthesised Ag4TTBQ black solid/nanocrystalline film product · Powder

Debye-Scherrer transmission geometry; SSRF BL14B1; wavelength 0.69003 Angstrom; 2theta range 3-43 degrees; Jana2006 refinement.

Geometry: powder diffraction capillary/transmission geometry
Context: pristine framework
Measurement source: SI p.3 · Powder x-ray Diffraction (PXRD) · Figure 2a; Table S4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Rietveld Rp	3.84 %	—	—	SI Table Exact Reported	SI p.22 · Table S4 · Table S4
Rietveld Rwp	4.51 %	—	—	SI Table Exact Reported	SI p.22 · Table S4 · Table S4

Ag4TTHQ cRED TEM-grid nanocrystal sample · Single Crystal

TEM JEOL JEM2100 with LaB6 filament and ASI Timepix camera at 200 kV; REDp reconstruction, XRS intensity extraction, SHELXT structure solution.

Atmosphere: vacuum in TEM
Geometry: TEM-grid nanocrystals
Context: pristine framework
Measurement source: SI p.4 · 3D Electron Diffraction Technique, continuous Rotation Electron Diffraction · Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
cRED unit-cell a	a = 17.828(4) Angstrom	—	(4)	SI Table Exact Reported	SI p.20 · Table S1 · Table S1
cRED unit-cell b	b = 4.2560(9) Angstrom	—	(9)	SI Table Exact Reported	SI p.20 · Table S1 · Table S1
cRED beta angle	beta = 97.26(3) deg	—	(3)	SI Table Exact Reported	SI p.20 · Table S1 · Table S1
cRED unit-cell c	c = 13.327(3) Angstrom	—	(3)	SI Table Exact Reported	SI p.20 · Table S1 · Table S1
cRED space group	C2/c	—	—	SI Table Exact Reported	SI p.20 · Table S1 · Table S1
C-O bond length in Ag4TTHQ	1.411 Angstrom	—	—	Text Exact Reported	main p.6 · Results and Discussion · Figure 3a

as-synthesised Ag4TTHQ dark red/dark brown powder · Powder

Debye-Scherrer transmission geometry; SSRF BL14B1; wavelength 0.69003 Angstrom; 2theta range 3-43 degrees; Jana2006 refinement.

Geometry: powder diffraction capillary/transmission geometry
Context: pristine framework
Measurement source: SI p.3 · Powder x-ray Diffraction (PXRD) · Figure 2a; Table S3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Rietveld Rp	3.31 %	—	—	SI Table Exact Reported	SI p.22 · Table S3 · Table S3
Rietveld Rwp	4.64 %	—	—	SI Table Exact Reported	SI p.22 · Table S3 · Table S3

AgNO3 plus TTHQ one-pot methanol control product · Powder

IR compared with Ag4TTBQ and Ag4TTHQ; PXRD compared with Ag4TTHQ.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
phase purity of AgNO3/TTHQ methanol control	failed to yield a pure phase of either Ag4TTBQ or Ag4TTHQ	—	—	Text Qualitative	SI p.2 · One-pot synthesis trial by using AgNO3 · Figures S15-S16