cMOF Evidence Base
Diffraction Structure — High charge mobility in a tetrathiafulvalene-based microporous metal-organic framework

Measurement evidence

Diffraction Structure

High charge mobility in a tetrathiafulvalene-based microporous metal-organic framework · Narayan T.C., Miyakai T., Seki S. et al. · Journal of the American Chemical Society · 2012 · 12932-12935

2 measurement groups · 11 results

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

Powder X-ray diffraction

X-ray diffraction and scattering

Desolvated/activated compound 1 powder · Powder

Bruker D8 Advance, theta/2theta Bragg-Brentano, nickel-filtered Cu Kalpha radiation; as-synthesised, simulated and desolvated patterns compared.

Atmosphere
Air exposure after evacuation discussed in main text.
Geometry
Thin powder layer on zero-background silicon (510) crystal plate.
Context
Pristine target MOF powder before/after desolvation.
Measurement source
main p.2 / article p.12933 · Activation and PXRD · Figure 2 inset
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Structure retention after evacuation and air exposurePXRD and elemental analysis indicated structure maintained after evacuation and exposure to air——Text
Qualitative		main p.2 / article p.12933 · Activation and PXRD · Figure 2 inset

Single-crystal X-ray diffraction and full-matrix least-squares refinement

X-ray diffraction and scattering

X-ray quality dark red needles of compound 1 · Single Crystal

Low-temperature 100 K data collected on Bruker-AXS X8 Kappa Duo with Mo Kalpha radiation lambda = 0.71073 A; SADABS corrections; SHELXS/SHELXL-97 refinement.

Temperature
100
Atmosphere
Not reported; crystal mounted in motor oil on Kapton loop.
Geometry
Single crystal, 0.20 x 0.05 x 0.05 mm3.
Context
As-grown target MOF single crystal.
Measurement source
SI p.S1 and S4 · X-ray diffraction studies; Table S1 · Table S1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Unit-cell a parametera = 19.293(3) A19.293 A(3)SI Table
Exact Reported		SI p.S4 · Crystal data · Table S1
Unit-cell b parameterb = 19.293(3) A19.293 A(3)SI Table
Exact Reported		SI p.S4 · Crystal data · Table S1
Unit-cell c parameterc = 20.838(3) A20.838 A(3)SI Table
Exact Reported		SI p.S4 · Crystal data · Table S1
Unit-cell volumeV = 6717.4(17) A36717.4 A3(17)SI Table
Exact Reported		SI p.S4 · Crystal data · Table S1
Calculated crystal densityrho calcd = 1.528 mg m-3 (as printed)——SI Table
Exact Reported		SI p.S4 · Crystal data · Table S1
Final R1 index for I > 2 sigma(I)R1 = 0.0216——SI Table
Exact Reported		SI p.S4 · Crystal data · Table S1
Shortest intermolecular S...S contact between neighbouring TTF moieties3.803(2) A3.803 A(2)Text
Exact Reported		main p.2 / article p.12933 · Structure discussion · Figure 1b
Space groupP65——SI Table
Exact Reported		SI p.S4 · Crystal data · Table S1
Adjacent TTF translation along ctranslated by 3.47 A in the c direction3.47 A—Text
Rounded Reported		main p.2 / article p.12933 · Structure discussion · Figure 1
Van der Waals pore diameter from structure~5 A5 A~Text
Approximate		main p.2 / article p.12933 · Structure discussion · Figure 1c