Diffraction Structure — Conjugated crosslinks boost the conductivity and stability of a single crystalline metal-organic framework

4 measurement groups · 6 results

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

CH3BPD-4F4TS single crystal · Single Crystal

Cu Kalpha radiation, 300 K, Bruker APEX-II CCD; SHELXL-2018 refinement

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
R1 for I>=2sigma(I)	0.0528	—	—	Text Exact Reported	CIF text · refinement · CIF
space group	P 21/c	—	—	Text Exact Reported	CIF text · space group · CIF

activated ZrBPD-4F4TS-Ox · Powder

ZrBPD-4F4TS-Ox after air storage, 1 M H2SO4 stirring, 0.01 M NaOH immersion, and N2/CO2 sorption tests

Temperature: room temperature
Atmosphere: air/acid/base/sorption
Geometry: powder
Context: crosslinked framework
Measurement source: PDF p.3 / article p.188 · Main text · Fig. 2e,h,i,g; Fig. S16d

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
crystallinity retained after stress tests	retained crystalline order after air, acid/base and sorption tests	—	—	Text Qualitative	PDF p.3-PDF p.4 / article p.188-189 · Main text · Fig. 2; Fig. S16d

as-made ZrBPD-4F4TS colourless octahedron-shaped crystals · Single Crystal

as-synthesised ZrBPD-4F4TS compared with single-crystal calculated pattern

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
phase purity by PXRD	single crystalline phase matching single-crystal structure	—	—	Text Qualitative	PDF p.3 / article p.188 · Main text · Fig. 2a,b

as-made ZrBPD-4F4TS colourless octahedron-shaped crystals · Single Crystal

Synchrotron MX2 beamline, lambda 0.70926 Angstrom, 100 K; unresolved/disordered framework model

Temperature: 100
Geometry: single crystal
Context: pristine framework
Measurement source: SI p.S8-S9 · Single crystal X-ray crystallography · Fig. S13

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
elemental-analysis fitting formula	Zr6O4(OH)4(C30H12F4O4S8)3.8(HCOO)4.4(H2O)6	—	—	Text Exact Reported	SI p.S11 · Self-assembly synthesis · Elemental analysis
framework topology	UiO-67-type fcu network with Zr6O4(OH)4(CO2)12 clusters	—	—	Text Qualitative	PDF p.3 / article p.188 · Main text · Fig. S13