Diffraction Structure — A stable lanthanum hydroxamate metal-organic framework with radical character and electrical conductivity

4 measurement groups · 27 results

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

PXRD with Pawley refinement

X-ray diffraction and scattering

Gd-ONDI microcrystalline material · Powder

PXRD patterns and unit-cell refinement for Sm-ONDI, Gd-ONDI and Dy-ONDI; Gd-ONDI is used as representative sample key and Dy-ONDI values are also recorded in results.

Atmosphere: ambient
Context: pure related lanthanide ONDI powders
Measurement source: 16 · Fig. S23 · Fig. S23

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Dy-ONDI Pawley unit cell a	a = 19.569(4) Angstrom	—	(4)	Visual Estimate Approximate	16 · Fig. S23 · Fig. S23
Dy-ONDI Pawley unit cell b	b = 13.338(3) Angstrom	—	(3)	Visual Estimate Approximate	16 · Fig. S23 · Fig. S23
Dy-ONDI Pawley unit cell c	c = 8.410(4) Angstrom	—	(4)	Visual Estimate Approximate	16 · Fig. S23 · Fig. S23
Gd-ONDI Pawley unit cell a	a = 19.641(6) Angstrom	—	(6)	Visual Estimate Approximate	16 · Fig. S23 · Fig. S23
Gd-ONDI Pawley unit cell b	b = 13.337(4) Angstrom	—	(4)	Visual Estimate Approximate	16 · Fig. S23 · Fig. S23
Gd-ONDI Pawley unit cell c	c = 8.545(8) Angstrom	—	(8)	Visual Estimate Approximate	16 · Fig. S23 · Fig. S23

PXRD stability tests after immersion/solvent exposure and variable-temperature PXRD

X-ray diffraction and scattering

La-ONDI-DMA single crystals · Single Crystal

La-ONDI immersed in aqueous solutions of different pH and organic solvents/reagents for one week; activated La-ONDI exposed to air for different times; temperature-dependent PXRD 40-120 C.

Temperature: ambient; 313-393 K for variable-temperature PXRD
Atmosphere: ambient or solution/solvent exposure
Geometry: powder diffraction
Context: pure La-ONDI framework
Measurement source: 3 · Framework stability · Fig. 2; Fig. S24

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
La-ONDI aqueous pH stability range	crystalline phase remains stable in aqueous solution from pH 3 to pH 13	—	—	Text Qualitative	3 · Framework stability · Fig. 2a
La-ONDI phase recovery after air exposure	after exposure to air for 5 days, PXRD patterns have no further changes	—	—	Text Rounded Reported	3 · Framework stability · Fig. 2c
La-ONDI organic solvent/reagent stability	good structural stability in MeOH, EtOH, toluene; structural integrity in CH3COOH and Et3N	—	—	Text Qualitative	3 · Framework stability · Fig. 2b

single-crystal X-ray diffraction; SHELX refinement; PLATON SQUEEZE

X-ray diffraction and scattering

La-ONDI-DMA single crystals · Single Crystal

STOE STADIVARI with Cu-Kalpha radiation, lambda = 1.54186 Angstrom; 180 K according to Table S1/CIF.

Temperature: 180
Context: pure La-ONDI framework
Measurement source: 2 · Table S1 · Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
La-ONDI unit cell a	19.2116(14) Angstrom	—	(14)	SI Table Exact Reported	2 · Table S1 · Table S1
La-ONDI unit cell b	14.8074(11) Angstrom	—	(11)	SI Table Exact Reported	2 · Table S1 · Table S1
La-ONDI beta angle	99.908(6) deg	—	(6)	SI Table Exact Reported	2 · Table S1 · Table S1
La-ONDI unit cell c	8.5126(7) Angstrom	—	(7)	SI Table Exact Reported	2 · Table S1 · Table S1
La-ONDI diagonal La-La distance along a	19.2 Angstrom	—	—	Text Rounded Reported	2 · Synthesis and crystal structure · Fig. 1b
La-ONDI diagonal La-La distance along b	14.8 Angstrom	—	—	Text Rounded Reported	2 · Synthesis and crystal structure · Fig. 1b
La-ONDI estimated open pore diameter	around 9.0 Angstrom	—	—	Text Approximate	2 · Synthesis and crystal structure · Fig. 1b
La-ONDI crystallographic porosity	48.2%	—	—	Text Rounded Reported	2 · Synthesis and crystal structure · Fig. 1
La-ONDI R1 for I > 2sigma(I)	0.0335	—	—	SI Table Exact Reported	2 · Table S1 · Table S1
La-ONDI space group	C2/c	—	—	SI Table Exact Reported	2 · Table S1 · Table S1
La-ONDI unit cell volume	2385.5(3) Angstrom^3	—	(3)	SI Table Exact Reported	2 · Table S1 · Table S1

single-crystal X-ray diffraction; SHELX refinement; PLATON SQUEEZE

X-ray diffraction and scattering

Sm-ONDI crystals · Single Crystal

STOE STADIVARI with Cu-Kalpha radiation, lambda = 1.54186 Angstrom; 180 K according to Table S1/CIF.

Temperature: 180
Context: pure Sm-ONDI framework
Measurement source: 2 · Table S1 · Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Sm-ONDI unit cell a from single-crystal data	20.5997(12) Angstrom	—	(12)	SI Table Exact Reported	2 · Table S1 · Table S1
Sm-ONDI unit cell b from single-crystal data	12.3311(9) Angstrom	—	(9)	SI Table Exact Reported	2 · Table S1 · Table S1
Sm-ONDI unit cell c from single-crystal data	8.2059(5) Angstrom	—	(5)	SI Table Exact Reported	2 · Table S1 · Table S1
Sm-ONDI diagonal Sm-Sm distance long	20.6 Angstrom	—	—	Text Rounded Reported	2 · Synthesis and crystal structure · Fig. S6
Sm-ONDI diagonal Sm-Sm distance short	12.3 Angstrom	—	—	Text Rounded Reported	2 · Synthesis and crystal structure · Fig. S6
Sm-ONDI calculated pore fraction	40.1%	—	—	Text Rounded Reported	2 · Synthesis and crystal structure · Fig. S6
Sm-ONDI space group	C2/c	—	—	SI Table Exact Reported	2 · Table S1 · Table S1