Spectroscopy — A coronene-based semiconducting two-dimensional metal-organic framework with ferromagnetic behavior

5 measurement groups · 17 results

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

black polycrystalline PTC-Fe 2D MOF powder/crystals · Powder

ATR-IR spectra of PTC-Fe and PTC monomer compared.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PTC S-H vibration	PTC S-H signal at 2512 cm-1 vanished in PTC-Fe	2512 cm-1	—	Caption Exact Reported	SI p.2 · Supplementary Figure 1 · Supplementary Fig. 1

PTC-Fe powder magnetic sample · Powder

Spectra collected between 5 and 294 K with 57Co/Rh source; thin sheets of PTC-Fe; analysed with MossWinn.

Temperature: 5-294
Geometry: Mossbauer absorber
Context: pristine PTC-Fe
Measurement source: SI p.8 and Supplementary Methods · 57Fe Mossbauer spectroscopy measurements · Fig. 2c,d; Supplementary Fig. 8; Supplementary Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
magnetic hyperfine splitting at 5 K	Mossbauer spectrum exhibits magnetic hyperfine splitting at 5 K	5 K	—	Text Qualitative	4 · Compositional characterization · Fig. 2d
Mossbauer isomer shift at 300 K	IS = 0.21 mm/s at 300 K	0.21 mm s-1	—	Text Rounded Reported	4 · Compositional characterization · Fig. 2c; Supplementary Table 1
Mossbauer quadrupole splitting at 300 K	QS = 2.89 mm/s at 300 K	2.89 mm s-1	—	Text Rounded Reported	4 · Compositional characterization · Fig. 2c; Supplementary Table 1
Fe(III) spin state	intermediate spin S = 3/2	1.5 spin quantum number	—	Text Exact Reported	4 · Compositional characterization · Fig. 2
average hyperfine field at 5.3 K	Bhf average 6.3 T at 5.3 K	6.3 T	distribution	SI Table Exact Reported	SI p.17 · Supplementary Tables · Supplementary Table 1

black polycrystalline PTC-Fe 2D MOF powder/crystals · Powder

Solid-state UV-Vis spectrum measured at room temperature.

Temperature: room temperature
Geometry: solid-state optical absorption
Context: pristine PTC-Fe
Measurement source: 4 · Electronic structure of PTC-Fe · Supplementary Fig. 9

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
NIR absorption	electronic absorption features extend well into the near-infrared range	—	—	Text Qualitative	4 · Electronic structure of PTC-Fe · Supplementary Fig. 9

black polycrystalline PTC-Fe 2D MOF powder/crystals · Powder

Synchrotron XAFS at BL14W1; transmission mode; PTC-Fe and TTB-Fe diluted with LiF; Fe foil energy calibration; room temperature.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
EXAFS Fe-C distance	~3.39 A	0.339 nm	~	Text Approximate	3 · Compositional characterization · Fig. 2b; Supplementary Fig. 7
EXAFS Fe-S distance	~2.23 A	0.223 nm	~	Text Approximate	3 · Compositional characterization · Fig. 2b
iron oxide exclusion	no FeO or Fe2O3 detected in PTC-Fe	—	—	Text Qualitative	3 · Compositional characterization · Fig. 2
Fe valence from XANES	Fe ion valence state is 3+	3 oxidation state	—	Caption Exact Reported	4 · Compositional characterization · Fig. 2a

black polycrystalline PTC-Fe 2D MOF powder/crystals · Powder

Survey and high-resolution Fe 2p and S 2p spectra; Al Kalpha source; CasaXPS processing.

Context: pristine PTC-Fe powder
Measurement source: 3 · Compositional characterization · Supplementary Fig. 6

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Fe 2p1/2 binding energy	723.9 eV	723.9 eV	—	Text Exact Reported	3 · Compositional characterization · Supplementary Fig. 6b
Fe 2p3/2 binding energy	710.9 eV	710.9 eV	—	Text Exact Reported	3 · Compositional characterization · Supplementary Fig. 6b
XPS Fe:S ratio	~0.98:4	0.245 Fe/S atom ratio	~	Text Approximate	3 · Compositional characterization · Supplementary Fig. 6
S 2p C-S dual peaks	163 and 164.2 eV	—	—	Caption Exact Reported	SI p.6 · Supplementary Figure 6 · Supplementary Fig. 6c
S 2p Fe-S dual peaks	161.5 and 162.7 eV	—	—	Caption Exact Reported	SI p.6 · Supplementary Figure 6 · Supplementary Fig. 6c
minor S-S peaks	164.5 and 165.7 eV	—	—	Caption Exact Reported	SI p.6 · Supplementary Figure 6 · Supplementary Fig. 6c