Diffraction Structure — An Electrically Conducting Three-Dimensional Iron–Catecholate Porous Framework

Measurement evidence

Diffraction Structure

An Electrically Conducting Three-Dimensional Iron–Catecholate Porous Framework · Mähringer et al. · Angewandte Chemie International Edition · 2021 · 18065-18072

1 measurement group · 8 results

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

Powder X-ray diffraction / Pawley and Rietveld refinement with Mo-Kalpha radiation; DFT-assisted structural optimisation

X-ray diffraction and scattering Density functional theory

Fe-HHTP-MOF black microcrystalline powder · Powder

STOE STADI-P Debye-Scherrer geometry, Mo-Kalpha1 lambda 0.709300 A; data 2theta = 1-50 deg for SI PXRD; refinement range 1.1-20.3 deg.

Geometry: Powder in glass capillaries; final structural model from PXRD, simulated annealing, force-field, and DFT optimisation.
Context: pristine Fe-HHTP-MOF powder
Measurement source: SI p.15-16 · Structure solution · Figure S17; Table S6

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Crystal densityMarked as a best value within this paper	0.679294 g/cm3	0.679294 g/cm3	—	SI Table Exact Reported	SI p.17 · Structure solution · Table S6
Cubic lattice constant from main text	a = 32.92 (+/- 0.01) A	32.92 A	+/- 0.01 A	Text Exact Reported	18067 · Structure Solution
Refined cubic lattice constantMarked as a best value within this paper	a(A) = 32.89770 +/- 0.00103	32.8977 A	+/- 0.00103 A	SI Table Exact Reported	SI p.17 · Structure solution · Table S6
Final Rietveld RpMarked as a best value within this paper	Rp = 6.74%	6.74 %	—	SI Table Exact Reported	SI p.17 · Structure solution · Table S6
Final Rietveld RwpMarked as a best value within this paper	Rwp = 2.40%	2.4 %	—	SI Table Exact Reported	SI p.17 · Structure solution · Table S6
Main-text final structure space group	F23	—	—	Text Qualitative	18071 · Conclusion
SI final refinement space groupMarked as a best value within this paper	F 32 (196)	—	—	SI Table Exact Reported	SI p.17 · Structure solution · Table S6
Topology assignmentMarked as a best value within this paper	diamond (4-c dia) topology	—	—	Text Qualitative	18068 · Structure Description