cMOF Evidence Base
Diffraction Structure — Electrically conductive [Fe4S4]-based organometallic polymers

Measurement evidence

Diffraction Structure

Electrically conductive [Fe4S4]-based organometallic polymers · Kadota K., Chen T., Gormley E.L. et al. · Chemical Science · 2023 · 11410-11416

2 measurement groups · 7 results

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

Synchrotron total X-ray scattering and PDF analysis

[Fe4S4Cl2(Me-NHC)] (1) powder · Powder

Powder in glass capillary, loaded in Kapton capillary and sealed under N2; lambda = 0.2115 A at 11-ID-B Argonne; PDFgetX3/PDFGUI processing and simulation.

Atmosphere
N2 sealed capillary
Geometry
powder capillary
Context
pristine target polymer
Measurement source
3 · Synthesis and structural characterizations · Fig. 2c and Fig. S9-S12
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Observed diagonal Fe-S PDF correlation in 13.91 A——Text
Exact Reported		3 · Synthesis and structural characterizations · Fig. 2c
Observed Fe-Fe PDF correlation in 12.69 A——Text
Exact Reported		3 · Synthesis and structural characterizations · Fig. 2c
Observed directly bound Fe-S PDF correlation in 12.27 A——Text
Exact Reported		3 · Synthesis and structural characterizations · Fig. 2c
Simulated diagonal Fe-S PDF correlation3.89 A——Text
Exact Reported		3 · Synthesis and structural characterizations · Fig. 2c and Fig. S10
Simulated Fe-Fe PDF correlation2.75 A——Text
Exact Reported		3 · Synthesis and structural characterizations · Fig. 2c and Fig. S10
Simulated directly bound Fe-S PDF correlation2.28 A——Text
Exact Reported		3 · Synthesis and structural characterizations · Fig. 2c and Fig. S10

Benchtop powder X-ray diffraction

X-ray diffraction and scattering

[Fe4S4Cl2(Me-NHC)] (1) powder · Powder

Bruker D2 Phaser, lambda = 1.5418 A; samples loaded into airtight specimen holder under N2.

Atmosphere
N2
Geometry
powder in airtight holder
Context
target polymer and alkyl-chain variants
Measurement source
S2 · Powder X-ray diffraction (PXRD) · Fig. S6
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Benchtop PXRD reflections for 1did not produce well-defined reflections——Qualitative
Qualitative		2 · Synthesis and structural characterizations · Fig. S6