Spectroscopy — Cofacial Assembly of Metallomacrocycles as an Approach to Controlling Lattice Architecture in Low-Dimensional Molecular Solids. Chemical, Structural, Oxidation-State, Transport, and Optical Properties of the Coordination Polymer [Fe(phthalocyaninato)(μ-pyrazine)]n and the Consequences of Halogen Doping

4 measurement groups · 19 results

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

X-band ESR spectroscopy

Electron paramagnetic resonance

{[Fe(Pc)(mu-pyz)]I2.60}n · Pellet

Powder ESR of {[Fe(Pc)(pyz)]I2.29}n at room temperature and 77 K; 100 kHz field modulation; DPPH calibration.

Temperature: room temperature and 77 K
Geometry: powder sample
Context: iodine-doped target sample
Measurement source: 3212 · Electron Spin Resonance Spectroscopy

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
ESR broad component linewidth at 77 K	ca. 100 G	—	ca.	Text Approximate	3212 · Electron Spin Resonance Spectroscopy
ESR g value at 77 K	g = 2.015	—	—	Text Exact Reported	3212 · Electron Spin Resonance Spectroscopy
ESR broad component linewidth at room temperature	approximately 400 G	—	approximately	Text Approximate	3212 · Electron Spin Resonance Spectroscopy
ESR g value at room temperature	g = 2.036	—	—	Text Exact Reported	3212 · Electron Spin Resonance Spectroscopy

transmission infrared and optical reflectance spectroscopy

Infrared spectroscopy

{[Fe(Pc)(mu-pyz)]I2.60}n · Pellet

Transmission IR on Nujol mulls between KBr plates; reflectance 300-4000 cm^-1 using near-normal unpolarised radiation on pressed pellets.

Temperature: room temperature
Geometry: pressed pellets, 13 mm diameter and 0.75-1.0 mm thick for reflectance
Context: pristine and iodine-doped polymer samples
Measurement source: 3211 · Doped Polymers. Transmission Infrared and Specular Reflectance Spectroscopy · Figures 3-4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
plasmalike reflectance feature in {[Fe(Pc)(pyz)]I2.60}n	exceedingly weak and obscured by molecular features; no quantitative analysis undertaken	—	—	Text Qualitative	3211 · Doped Polymers. Transmission Infrared and Specular Reflectance Spectroscopy · Figure 4

57Fe Mossbauer spectroscopy

Mossbauer spectroscopy

Table V Fe(Pc)(pyz) Mossbauer series · Powder

Room temperature or 4.2 K constant-acceleration spectra; fitted to a single quadrupolar doublet.

Temperature: 298 K and 4.2 K
Geometry: powder specimens with effective thickness 0.10-0.13 mg/cm2 of 57Fe
Context: precursor, pristine polymer and iodine-doped target samples
Measurement source: 3211 · Mossbauer Spectroscopy · Table V

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Mossbauer isomer shift, pristine {[Fe(Pc)(pyz)]-0.3C6H5Cl}n	delta = 0.500 (2) mm/s at 298 K	—	(2)	Table Exact Reported	3211 · Mossbauer Spectroscopy · Table V
Mossbauer quadrupole splitting, pristine {[Fe(Pc)(pyz)]-0.3C6H5Cl}n	QS = 2.054 (2) mm/s at 298 K	—	(2)	Table Exact Reported	3211 · Mossbauer Spectroscopy · Table V
Mossbauer isomer shift, Fe(Pc)(pyz)2	delta = 0.500 (2) mm/s at 298 K	—	(2)	Table Exact Reported	3211 · Mossbauer Spectroscopy · Table V
Mossbauer quadrupole splitting, Fe(Pc)(pyz)2	QS = 2.006 (2) mm/s at 298 K	—	(2)	Table Exact Reported	3211 · Mossbauer Spectroscopy · Table V
Mossbauer isomer shift, {[Fe(Pc)(pyz)]I0.77}n at 298 K	delta = 0.500 (2) mm/s	—	(2)	Table Exact Reported	3211 · Mossbauer Spectroscopy · Table V
Mossbauer quadrupole splitting, {[Fe(Pc)(pyz)]I0.77}n at 298 K	QS = 2.042 (2) mm/s	—	(2)	Table Exact Reported	3211 · Mossbauer Spectroscopy · Table V
Mossbauer isomer shift, {[Fe(Pc)(pyz)]I0.77}n at 4.2 K	delta = 0.580 (2) mm/s	—	(2)	Table Exact Reported	3211 · Mossbauer Spectroscopy · Table V
Mossbauer quadrupole splitting, {[Fe(Pc)(pyz)]I0.77}n at 4.2 K	QS = 1.900 (2) mm/s	—	(2)	Table Exact Reported	3211 · Mossbauer Spectroscopy · Table V
Mossbauer isomer shift, {[Fe(Pc)(pyz)]I2.54}n	delta = 0.491 (2) mm/s at 298 K	—	(2)	Table Exact Reported	3211 · Mossbauer Spectroscopy · Table V
Mossbauer quadrupole splitting, {[Fe(Pc)(pyz)]I2.54}n	QS = 1.990 (2) mm/s at 298 K	—	(2)	Table Exact Reported	3211 · Mossbauer Spectroscopy · Table V
Mossbauer isomer shift, {[Fe(Pc)(pyz)]I2.76}n	delta = 0.498 (2) mm/s at 298 K	—	(2)	Table Exact Reported	3211 · Mossbauer Spectroscopy · Table V
Mossbauer quadrupole splitting, {[Fe(Pc)(pyz)]I2.76}n	QS = 2.034 (2) mm/s at 298 K	—	(2)	Table Exact Reported	3211 · Mossbauer Spectroscopy · Table V

resonance Raman spectroscopy

Raman spectroscopy

{[Fe(Pc)(mu-pyz)]I2.54}n, eq 5 · Pellet

Ar+ excitation at 5145 Angstrom; powders in spinning 5 mm Pyrex tubes; 180 deg backscattering geometry.

Geometry: powder in spinning Pyrex tube
Context: iodine-doped target samples
Measurement source: 3210 · Doped Polymers. Resonance Raman Spectroscopy · Figure 2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
resonance Raman polyiodide band	107 cm^-1	—	—	Text Exact Reported	3210 · Doped Polymers. Resonance Raman Spectroscopy · Figure 2
resonance Raman polyiodide band	173 cm^-1	—	—	Text Exact Reported	3210 · Doped Polymers. Resonance Raman Spectroscopy · Figure 2