Diffraction Structure — Redox-Active 1D Coordination Polymers of Iron-Sulfur Clusters

3 measurement groups · 15 results

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

Compound 2 in DMF solution · Unknown

Near-saturated solution of 2 in dry DMF, approximately 2 mg/mL, filtered through 0.2 um PET; ambient temperature.

Temperature: ambient
Atmosphere: sealed under N2
Geometry: 1.0 mm OD x 0.01 mm wall borosilicate glass tube
Context: Solution persistence of pristine 2 chains.
Measurement source: 3943, 3947 · Solution Behavior; Experimental Section - Small Angle X-ray Scattering · Figure 4; Figure S23

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
SAXS linear fit R2 for DMF solution of 2	R2 = 0.99	—	—	Figure Axis Exact Reported	3943 · Solution Behavior · Figure 4
SAXS power-law slope for DMF solution of 2	-1.68 +/- 0.02	—	+/- 0.02	Figure Axis Exact Reported	3943 · Solution Behavior · Figure 4

Compound 1 as-synthesized black powder · Powder

11-BM/APS data at 295 K; PX2A/SOLEIL 2D data used for confirmation.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Compound 1 unit cell a from 11-BM/APS refinement	11.9266(3) Angstrom	—	0.0003 Angstrom	SI Table Exact Reported	S14 · X-ray Powder Diffraction · Table S2
Compound 1 unit cell c from 11-BM/APS refinement	19.8484(5) Angstrom	—	0.0005 Angstrom	SI Table Exact Reported	S14 · X-ray Powder Diffraction · Table S2
Compound 1 adjacent-chain axis-to-axis separation	11.93 Angstrom	—	—	Text Rounded Reported	3942 · Structural Determination · Figure 2
Compound 1 Fe4S4 cluster separation within chain	9.92 Angstrom centroid to centroid	—	—	Text Rounded Reported	3942 · Structural Determination · Figure 2
Compound 1 Rwp from 11-BM/APS Rietveld refinement	0.1341	—	—	SI Table Exact Reported	S14 · X-ray Powder Diffraction · Table S2
Compound 1 space group	P 42 c m (#101)	—	—	SI Table Exact Reported	S14 · X-ray Powder Diffraction · Table S2

Compound 2 as-synthesized black powder · Powder

11-BM/APS data at 295 K.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Compound 2 unit cell a from 11-BM/APS refinement	17.1853(2) Angstrom	—	0.0002 Angstrom	SI Table Exact Reported	S16 · X-ray Powder Diffraction · Table S3
Compound 2 unit cell c from 11-BM/APS refinement	20.4819(4) Angstrom	—	0.0004 Angstrom	SI Table Exact Reported	S16 · X-ray Powder Diffraction · Table S3
Compound 2 chain separation	8.59 Angstrom	—	—	Text Rounded Reported	3942-3943 · Structural Determination · Figure 3
Compound 2 closest Fe4S4 cluster separation within each chain	10.24 Angstrom	—	—	Text Rounded Reported	3942-3943 · Structural Determination · Figure 3
Compound 2 Fe-S-C6H4-S-Fe dihedral angle	43.5 deg	—	—	Text Rounded Reported	3942 · Structural Determination · Figure 3
Compound 2 Rwp from 11-BM/APS Rietveld refinement	0.0768	—	—	SI Table Exact Reported	S16 · X-ray Powder Diffraction · Table S3
Compound 2 space group	I 41/a (#88:2)	—	—	SI Table Exact Reported	S16 · X-ray Powder Diffraction · Table S3