cMOF Evidence Base
Diffraction Structure — Nanopore-induced host-guest charge transfer phenomena in a metal-organic framework

Measurement evidence

Diffraction Structure

Nanopore-induced host-guest charge transfer phenomena in a metal-organic framework · Yamamoto S., Pirillo J., Hijikata Y. et al. · Chemical Science · 2018 · 3282-3289

3 measurement groups · 10 results

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

Powder X-ray diffraction on Rigaku MultiFlex; comparison with Diamond-simulated patterns

X-ray diffraction and scattering

Compound 1 Mn-MOF 5TTF crystals · Single Crystal

Guest complex crystals roughly ground between glass slides to produce crystalline powder.

Geometry
ground powder from crystals
Context
guest-loaded target samples 1 and 2
Measurement source
p.4 · X-ray diffraction analysis · Fig. S5
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
PXRD/elemental-analysis phase purity of compounds 1 and 2bulk sample of 1 and 2 could be considered as phase-pure samples——Text
Qualitative		SI p.6 · S5. PXRD · Fig. S5

Single-crystal X-ray diffraction, Rigaku RA-micro7 Mercury CCD, Mo Kalpha

X-ray diffraction and scattering

Compound 1 Mn-MOF 5TTF crystals · Single Crystal

Two hemispheres scanned; structure solved/refined with Rigaku Crystal Structure 2.0; CIF reports 123 K.

Temperature
123
Geometry
single crystal 0.15 x 0.07 x 0.06 mm3
Context
guest-loaded target sample
Measurement source
p.3 · X-ray diffraction analysis
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Compound 1 unit-cell volume4399.85 Angstrom3——SI Table
Exact Reported		SI p.2 · S1. Crystallographical Data · Table S1
Compound 1 D-A separation in D-A-A-D columns3.373 Angstrom——Text
Exact Reported		p.5 · Structural perspectives · Fig. 2
Compound 1 crystallographic formulaC156H116Mn7N6O48S20——SI Table
Exact Reported		SI p.2 · S1. Crystallographical Data · Table S1
Compound 1 R1 refinement value0.0801——SI Table
Exact Reported		SI p.2 · S1. Crystallographical Data · Table S1
Compound 1 Type I TTF central C=C bond length1.334 Angstrom——Text
Exact Reported		p.5 · Structural perspectives · Fig. 2

Single-crystal synchrotron X-ray diffraction, Aichi Synchrotron Radiation Center BL2S1

X-ray diffraction and scattering

Compound 2 Mn-MOF 7TMPDA crystals · Single Crystal

Synchrotron radiation wavelength 0.75000 Angstrom after laboratory data quality was inadequate; CIF reports 123 K.

Temperature
123
Geometry
single crystal 0.07 x 0.05 x 0.04 mm3
Context
guest-loaded target sample
Measurement source
p.3 · X-ray diffraction analysis
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Compound 2 unit-cell volume4591.03 Angstrom3——SI Table
Exact Reported		SI p.2 · S1. Crystallographical Data · Table S1
Compound 2 D-A separation in D-A-A-D columns3.121 Angstrom——Text
Exact Reported		p.5 · Structural perspectives · Fig. 2
Compound 2 crystallographic formulaC200H35Mn7N20O48——SI Table
Exact Reported		SI p.2 · S1. Crystallographical Data · Table S1
Compound 2 R1 refinement value0.0883——SI Table
Exact Reported		SI p.2 · S1. Crystallographical Data · Table S1