Diffraction Structure — Nanosheets of Two-Dimensional Magnetic and Conducting Fe(II)/Fe(III) Mixed-Valence Metal-Organic Frameworks

4 measurement groups · 24 results

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

compound 1 black shiny microcrystalline solid · Powder

Polycrystalline sample slightly ground in agate mortar, loaded in 0.5 mm glass capillary; 2theta 5-40 deg at room temperature.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD phase-purity confirmation	PXRD confirms the crystalline sample crystallises in the simulated single-crystal phase	—	—	Qualitative Qualitative	S-2-S-3 · X-ray powder diffraction analysis · Figure S3

compound 1 black hexagonal prismatic single crystals · Single Crystal

Crystal mounted in hydrocarbon oil and transferred to cold nitrogen stream; data collected at 120 K.

Temperature: 120
Atmosphere: cold nitrogen stream
Context: pristine MOF single crystal
Measurement source: p002-p003 · X-ray Structure Determination · Table 1; Figure 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
a lattice parameter	13.6909(3) A	—	(3)	Table Exact Reported	p003 · Table 1 · Table 1
c lattice parameter / interlayer repeat	9.1968(3) A	—	(3)	Table Exact Reported	p003 · Results and Discussion · Table 1
average C-C bond distance in anilato ligand	1.529(5) A	—	(5)	SI Table Exact Reported	S-5 · Table S1 · Table S1
hexagonal pore diameter	15.8073(2) A measured as longest Fe-Fe distance in the hexagon	—	(2)	Text Exact Reported	p004 · Synthesis and Structure · Figure 3
hexagonal channel fraction of total space	ca. 21% of the total space	—	—	Text Approximate	p004 · Synthesis and Structure · Figure 3
average C-O bond distance in anilato ligand	1.268(3) A	—	(3)	SI Table Exact Reported	S-5 · Table S1 · Table S1
average Fe-O bond distance	2.0634(19) A	—	(19)	SI Table Exact Reported	S-5 · Table S1 · Table S1
average Fe oxidation state	+2.5	—	—	Text Exact Reported	S-3 · Structure analysis · Figure S4
water molecules in hexagonal channels	12 water molecules	—	—	Text Exact Reported	p004 · Synthesis and Structure · Figure 3; Figure S7
space group	P-31m	—	—	Table Exact Reported	p003 · Table 1 · Table 1
unit-cell volume	1492.90(8) A3	—	(8)	Table Exact Reported	p003 · Table 1 · Table 1

compound 2 black shiny microcrystalline solid · Powder

Polycrystalline sample slightly ground in agate mortar, loaded in 0.5 mm glass capillary; 2theta 5-40 deg at room temperature.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD phase-purity confirmation	PXRD confirms both samples are isostructural and match the simulated single-crystal phase	—	—	Qualitative Qualitative	S-2-S-3 · X-ray powder diffraction analysis · Figure S3

compound 2 black single crystals · Single Crystal

Crystal mounted in hydrocarbon oil and transferred to cold nitrogen stream; data collected at 120 K.

Temperature: 120
Atmosphere: cold nitrogen stream
Context: pristine MOF single crystal
Measurement source: p002-p003 · X-ray Structure Determination · Table 1; Figure 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
a lattice parameter	13.7841(3) A	—	(3)	Table Exact Reported	p003 · Table 1 · Table 1
c lattice parameter / interlayer repeat	9.2424(3) A	—	(3)	Table Exact Reported	p003 · Results and Discussion · Table 1
average C-C bond distance in anilato ligand	1.534(9) A	—	(9)	SI Table Exact Reported	S-5 · Table S1 · Table S1
hexagonal pore diameter	15.9173(4) A measured as longest Fe-Fe distance in the hexagon	—	(4)	Text Exact Reported	p004 · Synthesis and Structure · Figure 3
hexagonal channel fraction of total space	ca. 21% of the total space	—	—	Text Approximate	p004 · Synthesis and Structure · Figure 3
average C-O bond distance in anilato ligand	1.262(6) A	—	(6)	SI Table Exact Reported	S-5 · Table S1 · Table S1
average Fe-O bond distance	2.076(3) A	—	(3)	SI Table Exact Reported	S-5 · Table S1 · Table S1
average Fe oxidation state	+2.5	—	—	Text Exact Reported	S-3 · Structure analysis · Figure S4
water molecules in hexagonal channels	12 water molecules	—	—	Text Exact Reported	p004 · Synthesis and Structure · Figure 3; Figure S7
space group	P-31m	—	—	Table Exact Reported	p003 · Table 1 · Table 1
unit-cell volume	1520.80(8) A3	—	(8)	Table Exact Reported	p003 · Table 1 · Table 1