Spectroscopy — Electron-Conductive Metal-Organic Framework, Fe(dhbq)(dhbq = 2,5-Dihydroxy-1,4-benzoquinone): Coexistence of Microporosity and Solid-State Redox Activity

6 measurement groups · 19 results

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

Anhydrous Fe(dhbq) powder · Powder

Athena/Artemis; k-range 1-12 A^-1; R-range 1-4 A; S0^2 from hydrated fit

Measurement source: 9 · Analysis of the coordination number from EXAFS · Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
EXAFS coordination number Fe(dhbq)	5.06 +/- 0.46	—	+/-0.46	SI Table Exact Reported	9 · Analysis of the coordination number from EXAFS · Table S1
EXAFS coordination number Fe(dhbq)(H2O)2	6 (fixed)	—	—	SI Table Exact Reported	9 · Analysis of the coordination number from EXAFS · Table S1
S0^2 fitted value hydrated	0.92+/-0.08	—	+/-0.08	SI Table Exact Reported	9 · Analysis of the coordination number from EXAFS · Table S1

Fe(dhbq) 50 wt% / AB 40 wt% / PTFE 10 wt% cathode · Electrode

Pristine, discharged (1.5 V) and charged (4.0 V) cathode samples; Fe(III)(acac) comparison

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
ex-situ XANES after charge	charged-sample absorption edge mostly identical to pristine	—	—	Text Qualitative	4 · Results and Discussion · Figure S20b
ex-situ XANES after first discharge	pre-edge peak shape significantly changed	—	—	Text Qualitative	4 · Results and Discussion · Figure S20a

Anhydrous Fe(dhbq) powder · Powder

FT-IR spectra of Fe(dhbq)(H2O)2 and Fe(dhbq)

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
FT-IR comparison	FT-IR spectra collected for Fe(dhbq)(H2O)2 and Fe(dhbq)	—	—	Caption Qualitative	16 · FT-IR spectra · Figure S14

Anhydrous Fe(dhbq) powder · Powder

Baseline 7107-7117 eV; two-Gaussian fit; intensity from height x FWHM

Measurement source: 8 · Analysis of the pre-edge of XANES spectra · Figure S5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
SI fitted pre-edge intensity Fe(dhbq)	0.115	—	—	Text Exact Reported	8 · Analysis of the pre-edge of XANES spectra · Figure S5
SI fitted pre-edge intensity Fe(dhbq)(H2O)2	0.065	—	—	Text Exact Reported	8 · Analysis of the pre-edge of XANES spectra · Figure S5

Anhydrous Fe(dhbq) powder · Powder

Samples diluted with BaSO4; Kubelka-Munk conversion; Zn analogues used as comparison

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
MLCT absorption Fe(dhbq) energy	0.98 eV	—	—	Text Exact Reported	3 · Results and Discussion · Figure 6
MLCT absorption Fe(dhbq) wavelength	1260 nm	—	—	Text Exact Reported	3 · Results and Discussion · Figure 6
MLCT absorption Fe(dhbq)(H2O)2 energy	1.10 eV	—	—	Text Exact Reported	3 · Results and Discussion · Figure 6
MLCT absorption Fe(dhbq)(H2O)2 wavelength	1130 nm	—	—	Text Exact Reported	3 · Results and Discussion · Figure 6
optical band gap Fe(dhbq)Marked as a best value within this paper	0.25 eV	—	—	Text Exact Reported	3 · Results and Discussion · Figure 6b
optical band gap Fe(dhbq)(H2O)2	0.44 eV	—	—	Text Exact Reported	3 · Results and Discussion · Figure 6b

Anhydrous Fe(dhbq) powder · Powder

Comparison with Fe(dhbq)(H2O)2 and Fe(III)(acac)3 reference; Demeter/Athena/Artemis analysis

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Fe oxidation state in Fe(dhbq)	+2	—	—	Text Exact Reported	2 · Results and Discussion · Figure 4
Fe oxidation state in Fe(dhbq)(H2O)2	+2	—	—	Text Exact Reported	2 · Results and Discussion · Figure 4
local Fe geometry in Fe(dhbq)	tetrahedral or square pyramidal; concluded square pyramidal	—	—	Text Qualitative	3 · Results and Discussion · Figure 4
pre-edge intensity Fe(dhbq)	0.122	—	—	Text Exact Reported	2 · Results and Discussion · Figure 4
pre-edge intensity Fe(dhbq)(H2O)2	0.069	—	—	Text Exact Reported	2 · Results and Discussion · Figure 4