Diffraction Structure — Macrocycle-Based Metal-Organic Frameworks with NO2-Driven On/Off Switch of Conductivity

3 measurement groups · 9 results

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

As-grown red MOF A single crystals/powder · Single Crystal

MOF A measured at 293 K using Mo Kalpha radiation; solved/refined with SHELXTL/SHELX-97/WINGX; solvent disorder treated with SQUEEZE.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
MOF A unit-cell a	12.5963(11) Å	—	(11)	SI Table Exact Reported	SI p.10 · Table S1 · Table S1
MOF A unit-cell b	15.8309(12) Å	—	(12)	SI Table Exact Reported	SI p.10 · Table S1 · Table S1
MOF A beta angle	94.305(7) deg	—	(7)	SI Table Exact Reported	SI p.10 · Table S1 · Table S1
MOF A unit-cell c	21.3399(16) Å	—	(16)	SI Table Exact Reported	SI p.10 · Table S1 · Table S1
MOF A space group	P21/m	—	—	SI Table Exact Reported	SI p.10 · Table S1 · Table S1

MOF A-100 heated/dehydrated crystals · Single Crystal

A-100 measured at 100 K using Mo Kalpha radiation; solved/refined with APEX III; solvent disorder treated with SQUEEZE.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
MOF A-100 unit-cell volume	4117.4(7) Å3	—	(7)	SI Table Exact Reported	SI p.10 · Table S1 · Table S1

MOF A-NO2 yellow NO2-loaded crystal · Single Crystal

A-NO2 measured at 100 K using Mo Kalpha radiation; solved/refined with APEX III; solvent disorder treated with SQUEEZE.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
MOF A-NO2 unit-cell volume	4233.0(3) Å3	—	(3)	SI Table Exact Reported	SI p.10 · Table S1 · Table S1
A-NO2 O(16)-N(4) hydrogen-bond distance	2.85(1) Å	—	(1)	Text Exact Reported	main p.3 · Results and Discussion · Figure 3b
A-NO2 N(4)-O(21) bond length	1.435(8) Å	—	(8)	Text Exact Reported	main p.3 · Results and Discussion · Figure 3