Diffraction Structure — Selenium-Substitution Strategy for Enhanced Mobility, Tunable Bandgap, and Improved Electrochemical Energy Storage in Semiconducting Conjugated Coordination Polymers

Measurement evidence

Diffraction Structure

Selenium-Substitution Strategy for Enhanced Mobility, Tunable Bandgap, and Improved Electrochemical Energy Storage in Semiconducting Conjugated Coordination Polymers · Wu S., Huang X., Fu S. et al. · Angewandte Chemie - International Edition · 2025 · e202419865

2 measurement groups · 14 results

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

Synchrotron PXRD with DFT-optimised model and Rietveld refinement

X-ray diffraction and scattering Density functional theory

Ag4TSHQ powder · Powder

High-resolution synchrotron powder XRD at SSRF BL14B1, lambda = 0.69003 Angstrom; Rietveld refinement in Jana2006 after DFT optimisation.

Context: pristine framework powder
Measurement source: 3 · Synthesis and Structural Characterization of Ag4TSHQ · Figure 2a; Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
GOF	3.03	—	—	SI Table Exact Reported	7 · Supporting figures and tables · Table S1
Rp	4.48%	—	—	SI Table Exact Reported	7 · Supporting figures and tables · Table S1
Rwp	6.41%	—	—	SI Table Exact Reported	7 · Supporting figures and tables · Table S1
a lattice parameter	18.316 Angstrom	—	—	SI Table Exact Reported	7 · Supporting figures and tables · Table S1
alpha	90 deg	—	—	SI Table Exact Reported	7 · Supporting figures and tables · Table S1
b lattice parameter	4.3802 Angstrom	—	—	SI Table Exact Reported	7 · Supporting figures and tables · Table S1
beta	99.0204 deg	—	—	SI Table Exact Reported	7 · Supporting figures and tables · Table S1
c lattice parameter	13.6179 Angstrom	—	—	SI Table Exact Reported	7 · Supporting figures and tables · Table S1
formula weight	759.44	—	—	SI Table Exact Reported	7 · Supporting figures and tables · Table S1
gamma	90 deg	—	—	SI Table Exact Reported	7 · Supporting figures and tables · Table S1
main-text DFT/Rietveld a parameter	a = 18.29 Angstrom	—	—	Text Rounded Reported	3 · Synthesis and Structural Characterization of Ag4TSHQ
space group	C 2/c	—	—	SI Table Exact Reported	7 · Supporting figures and tables · Table S1
unit cell volume	1079.02 Angstrom3	—	—	SI Table Exact Reported	7 · Supporting figures and tables · Table S1

PXRD and SEM/element mapping for Ag4TXHQ series

X-ray diffraction and scattering Scanning electron microscopy

Ag4TXHQ-1:1 powder · Powder

PXRD and SEM/EDS maps for all mixed-ligand ratios.

Context: mixed-ligand framework powders
Measurement source: 5 · Theoretical and Experimental Studies on the Bandgap Regulation through Atomic Change · Figure 4a,b

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
element distribution	uniform C, Ag, S and Se across surface	—	—	Text Qualitative	5 · Theoretical and Experimental Studies on the Bandgap Regulation through Atomic Change · Figure 4b