Spectroscopy — Synthesis of ordered carbonaceous frameworks from organic crystals

4 measurement groups · 16 results

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

Ni2-CPDPy873(1) · Powder

EPR at low temperature; magnetic susceptibility 5.0-300 K, 10 kG.

Temperature: 5.0-300
Geometry: powder
Context: carbonised OCFs and precursor/intermediate
Measurement source: 6 · Chemical structure transition; Chemical environment of Ni · Supplementary Fig. 14; Supplementary Fig. 17

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Ni2-CPDPy873(1) Curie constant	87 x 10-6 cm3 g-1 K	0.000087 cm3 g-1 K	—	Text Exact Reported	6 · Chemical environment of Ni in the carbon matrix · Supplementary Fig. 17
Ni2-CPDPy873(1) EPR g value	g ~ 2	—	approximate	Text Approximate	6 · Chemical structure transition upon carbonization · Supplementary Fig. 14
Ni2-CPDPy873(1) EPR line width	2.8 mT	—	—	Text Exact Reported	6 · Chemical structure transition upon carbonization · Supplementary Fig. 14
Ni2-CPDPy973(1) retained square-planar Ni2+ fraction	85.5%	—	—	Calculated From Reported Exact Reported	6 · Chemical environment of Ni in the carbon matrix · Supplementary Fig. 17

Ni2-CPDPy873(1) · Powder

Raman at 532.2 nm; absorption from 0.04949 to 4.959 eV.

Temperature: room temperature
Geometry: KBr pellet for absorption
Context: precursor, polymer and OCF comparison
Measurement source: 5 · Chemical structure transition upon carbonization · Fig. 3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Ni2-CPDPy Raman breathing band	1010 cm-1	—	—	Text Exact Reported	4-5 · Chemical structure transition upon carbonization · Fig. 3a
Ni2-CPDPy Raman C#C stretch	2130 cm-1	—	—	Text Exact Reported	4-5 · Chemical structure transition upon carbonization · Fig. 3a
Ni2-CPDPy Q band energy	2.31 eV	—	—	Text Exact Reported	5 · Chemical structure transition upon carbonization · Fig. 3b
Ni2-CPDPy Soret band energy	2.89 eV	—	—	Text Exact Reported	5 · Chemical structure transition upon carbonization · Fig. 3b

Ni2-CPDPy873(1) · Powder

Transmission-mode synchrotron XAFS at room temperature in air; FEFF8.2 fitting for Ni-N distance and coordination number.

Temperature: room temperature
Atmosphere: air
Geometry: powder
Context: precursor and carbonised OCFs
Measurement source: 6 · Chemical environment of Ni in the carbon matrix · Fig. 5; Supplementary Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Ni2-CPDPy873(1) Ni-N coordination numberMarked as a best value within this paper	3.8	—	—	SI Table Exact Reported	23 · Supplementary Table 1 · Supplementary Table 1
Ni2-CPDPy873(1) Ni-N distance	1.86 A	—	—	SI Table Exact Reported	23 · Supplementary Table 1 · Supplementary Table 1
Ni2-CPDPy973(1) Ni-N coordination number	3.4	—	—	SI Table Exact Reported	23 · Supplementary Table 1 · Supplementary Table 1
Ni2-CPDPy Ni-N coordination number	4.0	—	—	SI Table Exact Reported	23 · Supplementary Table 1 · Supplementary Table 1
Ni2-CPDPy Ni K-edge energy	~8333 eV	—	approximate	Text Approximate	6 · Chemical environment of Ni in the carbon matrix · Fig. 5a
Ni2-CPDPy characteristic XANES peak	8336 eV	—	—	Text Exact Reported	6 · Chemical environment of Ni in the carbon matrix · Fig. 5a

Ni2-CPDPy873(1) · Powder

C1s, N1s, Ni2p3/2 XPS; heat-treated spin-coated film on Al substrate for sequential spectra.

Geometry: spin-coated film on Al substrate for precursor/polymer/873 K sequence
Context: precursor, polymer and OCF comparison
Measurement source: 5-6 · Chemical structure transition upon carbonization · Fig. 4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Ni2-CPDPy873(1) N1s pyrrolic C-N component	400.0 eV	—	FWHM 1.4 eV	Figure Axis Rounded Reported	5 · Fig. 4 panel b labels · Fig. 4b
Ni2-CPDPy873(1) Ni2p3/2 N-Ni component	855.1 eV	—	FWHM 1.4 eV	Figure Axis Rounded Reported	5 · Fig. 4 panel c labels · Fig. 4c