cMOF Evidence Base
Diffraction Structure — Mn2(2,5-disulfhydrylbenzene-1,4-dicarboxylate): A microporous metal-organic framework with infinite (-Mn-S-)∞ chains and high intrinsic charge mobility

Measurement evidence

Diffraction Structure

Mn2(2,5-disulfhydrylbenzene-1,4-dicarboxylate): A microporous metal-organic framework with infinite (-Mn-S-)∞ chains and high intrinsic charge mobility · Sun L., Miyakai T., Seki S. et al. · Journal of the American Chemical Society · 2013 · 8185-8188

4 measurement groups · 12 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

Activated 1 powder · Powder

Activated 1 prepared on glass slide inside airtight specimen holder with X-ray transparent cap.

Atmosphere
airtight specimen holder
Geometry
Glass slide with dome-like cap
Context
Activated pristine framework powder
Measurement source
main p.8187 · Main text · Figure 3
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Activated PXRD integrityStructural integrity retained after activation——Text
Qualitative		main p.8187 · Main text · Figure 3

Powder X-ray diffraction

X-ray diffraction and scattering

As-synthesized 1 powder · Powder

Bruker D8 Advance, theta/2theta geometry, nickel-filtered Cu K alpha radiation.

Geometry
Thin powder layer on zero-background silicon crystal plate
Context
Guest-loaded powder
Measurement source
SI p.S3 · X-ray diffraction studies · Figure 3
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
PXRD phase matchPattern corresponds to simulated single-crystal structure——Text
Qualitative		main p.8186 · Main text · Figure 3

Powder X-ray diffraction

X-ray diffraction and scattering

Methanol-exchanged 1 powder · Powder

Bruker D8 Advance, theta/2theta geometry, nickel-filtered Cu K alpha radiation.

Geometry
Thin powder layer on zero-background silicon crystal plate
Context
Methanol-loaded framework powder
Measurement source
main p.8186 · Main text · Figure 3
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource

Single-crystal X-ray diffraction

X-ray diffraction and scattering

As-synthesized 1 single crystal · Single Crystal

100 K data collected with Mo K alpha radiation, lambda 0.71073 Angstrom; SHELXS/SHELXL refinement.

Temperature
100
Geometry
Single crystal mounted on Kapton loop using paratone-N oil
Context
Guest-loaded framework crystal
Measurement source
SI p.S2 · X-ray diffraction studies · Table S1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Crystal systemTrigonal——SI Table
Exact Reported		SI p.S6 · Table S1 · Table S1
As-synthesized formula[Mn2(DSBDC)(DMF)2].0.2DMF——Text
Exact Reported		main p.8186 · Main text
Long Mn-S distance2.632(1)—(1)Text
Exact Reported		main p.8186 · Main text, structure · Figure 2
Short Mn-S distance2.493(1)—(1)Text
Exact Reported		main p.8186 · Main text, structure · Figure 2
van der Waals pore diameter for fully activated 1Marked as a best value within this paper~16 A——Text
Approximate		main p.8186 · Main text, structure · Figure 2
Final R1 for I > 2 sigma(I)R1 = 0.0313——SI Table
Exact Reported		SI p.S6 · Table S1 · Table S1
Space groupR-3c——SI Table
Exact Reported		SI p.S6 · Table S1 · Table S1
Unit-cell a26.8784(9)—(9)SI Table
Exact Reported		SI p.S6 · Table S1 · Table S1
Unit-cell c15.4839(5)—(5)SI Table
Exact Reported		SI p.S6 · Table S1 · Table S1
Unit-cell volume9687.6(6)—(6)SI Table
Exact Reported		SI p.S6 · Table S1 · Table S1