cMOF Evidence Base
Diffraction Structure — Near IR Bandgap Semiconducting 2D Conjugated Metal-Organic Framework with Rhombic Lattice and High Mobility

Measurement evidence

Diffraction Structure

Near IR Bandgap Semiconducting 2D Conjugated Metal-Organic Framework with Rhombic Lattice and High Mobility · Sporrer L., Zhou G., Wang M. et al. · Angewandte Chemie - International Edition · 2023 · e202300186

2 measurement groups · 15 results

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

Continuous-rotation electron diffraction and Pawley refinement

Electron diffraction

Cu2(OHPTP) rod-like single crystals · Single Crystal

cRED on JEOL JEM2100 using Instamatic; ED processed with XDS, solved with Shelx-2017 and refined with Shelxl-2017; Pawley refinement in TOPAS Academic V4.1.

Temperature
298
Context
single-crystal framework structure
Measurement source
15 · Section K · Table S2 / Table S3
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
AB stacking offsetclose to 2 Angstrom0.2 nm—Text
Approximate		6 · Results and Discussion · Figure 2e
cRED unit-cell a22.74 Angstrom2.274 nm—Text
Exact Reported		15 · Section K
cRED unit-cell b21.58 Angstrom2.158 nm—Text
Exact Reported		15 · Section K
cRED unit-cell c6.50 Angstrom0.65 nm—Text
Exact Reported		15 · Section K
cRED completeness79.7 %——SI Table
Exact Reported		17 · Table S2 · Table S2
cRED resolution0.90 Angstrom0.09 nm—SI Table
Exact Reported		17 · Table S2 · Table S2
structural interlayer distanceMarked as a best value within this paper0.32 nm0.32 nm—Text
Exact Reported		6 · Results and Discussion · Figure 2e
Pawley-refined unit-cell aMarked as a best value within this paper22.598(2) Angstrom2.2598 nm(2)SI Table
Exact Reported		17 · Table S3 · Table S3
Pawley-refined unit-cell bMarked as a best value within this paper21.581(3) Angstrom2.1581 nm(3)SI Table
Exact Reported		17 · Table S3 · Table S3
Pawley-refined unit-cell cMarked as a best value within this paper6.379(3) Angstrom0.6379 nm(3)SI Table
Exact Reported		17 · Table S3 · Table S3
Pawley Rp4.419——SI Table
Exact Reported		17 · Table S3 · Table S3
Pawley Rwp5.891——SI Table
Exact Reported		17 · Table S3 · Table S3
space groupMarked as a best value within this paperCmcm (No. 63)——SI Table
Exact Reported		17 · Table S2 · Table S2

Powder X-ray diffraction

X-ray diffraction and scattering

Cu2(OHPTP) bulk powder · Powder

STOE STADI P diffractometer, Cu Kalpha 1.54 Angstrom radiation at room temperature.

Temperature
298
Context
pristine framework crystallinity and peak indexing
Measurement source
4 · Results and Discussion · Figure S7
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
PXRD d spacingsMarked as a best value within this paper1.53, 1.10, 0.76, 0.70, 0.50 and 0.32 nm——Text
Exact Reported		4 · Results and Discussion · Figure S7
PXRD prominent peaksMarked as a best value within this paper5.8, 8.0, 11.6, 12.6, 17.9 and 28.1 deg 2theta——Text
Exact Reported		14 · Section J · Figure S7