Diffraction Structure — A semiconducting uranium-organic framework based on a tetrathiafulvalene derivative

3 measurement groups · 25 results

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

SCU-125 bulk powder/ground crystals · Powder

2theta range 5 to 50 deg; refinement used SVD zero tolerance 1e-6 and minimum delta M/M 1e-3.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD preferred orientation	Strong preferred orientation; peaks (202), (404), and (606) obvious and parallel to sheets	—	—	Text Qualitative	16449 · Results · Figure 2
Rietveld GOF	GOF = 1.30	—	—	Caption Exact Reported	SI p003 · Figure captions · Figure S1
Rietveld wR%	wR% = 6.65	—	—	Caption Exact Reported	SI p003 · Figure captions · Figure S1

SCU-125 dark brown crystals · Single Crystal

Data integration and absorption correction with SAINT and SADABS; PLATON SQUEEZE used for disordered electron density; measurement at 296 K.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Unit-cell a	35.456(2)	—	(2)	SI Table Exact Reported	SI p009 · Table S1 · Table S1
Unit-cell b	19.8240(9)	—	(9)	SI Table Exact Reported	SI p009 · Table S1 · Table S1
Unit-cell beta	120.221(2)	—	(2)	SI Table Exact Reported	SI p009 · Table S1 · Table S1
Unit-cell c	30.7340(15)	—	(15)	SI Table Exact Reported	SI p009 · Table S1 · Table S1
Unit-cell volume	18666.2(17)	—	(17)	SI Table Exact Reported	SI p009 · Table S1 · Table S1
Crystal system	Monoclinic	—	—	SI Table Exact Reported	SI p009 · Table S1 · Table S1
Calculated density	1.423	—	—	SI Table Exact Reported	SI p009 · Table S1 · Table S1
Crystallographic formula	(UO2)4(C34H16O8S4)3(DMA)4(H2O)6(DMF)8	—	—	SI Table Exact Reported	SI p009 · Table S1 · Table S1
Formula weight	3999.53	—	—	SI Table Exact Reported	SI p009 · Table S1 · Table S1
Goodness of fit S	1.017	—	—	SI Table Exact Reported	SI p009 · Table S1 · Table S1
R1 refinement factor	0.0301	—	—	SI Table Exact Reported	SI p009 · Table S1 · Table S1
Space group	C 2/c	—	—	SI Table Exact Reported	SI p009 · Table S1 · Table S1
wR2 refinement factor	0.0862	—	—	SI Table Exact Reported	SI p009 · Table S1 · Table S1
Z	4	—	—	SI Table Exact Reported	SI p009 · Table S1 · Table S1

SCU-125 dark brown crystals · Single Crystal

Uranyl-TTFTB connectivity analysed from crystal structure and figures.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Elliptical channel major dimension	14 A x 3 A	—	—	Text Rounded Reported	16449 · Results
Elliptical channel minor dimension	14 A x 3 A	—	—	Text Rounded Reported	16449 · Results
Interspace distance between sheets	around 1.8 A	—	—	Text Approximate	16449 · Results
Longest neighbouring in-sheet S...S distance	3.78 A	—	—	Text Rounded Reported	16451 · Transport discussion · Figure S5
Short S...S distance	3.59 A	—	—	Text Rounded Reported	16451 · Conclusions · Figure S5
Intersheet S...S distance	4.56 A	—	—	Text Rounded Reported	16451 · Transport discussion · Figure S5
Framework dimensionality	2D framework / 2D infinite slab structure	—	—	Text Exact Reported	16449 · Results · Figure 1
Distance between parallel TTF cores in one sheet	9.99 A	—	—	Text Exact Reported	16451 · Transport discussion · Figure S5