Diffraction Structure

powder X-ray diffraction

compound 1 crystals · Single Crystal

PXRD patterns obtained on a Rigaku 2100 diffractometer using Cu-Kalpha radiation with flat plate geometry

Geometry: flat plate geometry
Context: compound 1 before/after desolvation and iodine uptake
Measurement source: 2 · 2.1. Materials and physical measurements · Fig. S5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
nanotube array intact after desolvation	nanotube array structure remains intact after desolvation	—	—	Qualitative Qualitative	4 · 3.3. IR spectrum and TGA · Fig. S5
nanotube array intact after I2 uptake	nanotube array structure remains intact after I2 uptake	—	—	Qualitative Qualitative	5 · 3.4. Guest adsorption · Fig. S5

single-crystal X-ray diffraction; direct methods and full-matrix least-squares refinement with SHELXTL/SHELXL; PLATON/SQUEEZE for disordered solvent

X-ray diffraction and scattering

compound 1 crystals · Single Crystal

Mo-Kalpha radiation; crystal data collected at 200 K; CIF also lists Bruker APEX-II CCD and phi/omega scans

Temperature: 200
Context: pristine compound 1 structure
Measurement source: 3 · 2.4. X-ray crystallography · Table S1; CIF

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CCDC deposition number	2121347	2121347	—	SI Table Exact Reported	2 · Table S1 · Table S1
unit cell a	46.1696(13)	46.1696 Angstrom	0.0013	Text Exact Reported	CIF cell parameters
unit cell c	13.5246(6)	13.5246 Angstrom	0.0006	Text Exact Reported	CIF cell parameters
unit cell volume	24967.0(18)	24967 Angstrom^3	1.8	Text Exact Reported	CIF cell parameters
dnbn cage centroid-centroid distance	3.604 Angstrom	3.604 Angstrom	—	Text Exact Reported	3 · 3.1. X-ray crystal structure · Fig. 1
calculated crystal density	1.357 g cm^-3	1.357 g cm^-3	—	SI Table Exact Reported	2 · Table S1 · Table S1
CIF chemical formula moiety	C52.50 H37 Cl2 Mn N14 O9	—	—	Text Exact Reported	CIF chemical formula
formula weight	1133.80	1133.8 g mol^-1	—	SI Table Exact Reported	2 · Table S1 · Table S1
GOF on F2	1.532	1.532	—	SI Table Exact Reported	2 · Table S1 · Table S1
H...Cl hydrogen-bond distance	2.341 Angstrom	2.341 Angstrom	—	Text Exact Reported	3 · 3.1. X-ray crystal structure · Fig. 1
PLATON void volume fractionMarked as a best value within this paper	~13.2% per unit cell	0.132 fraction	—	Text Approximate	3 · 3.1. X-ray crystal structure
PLATON void volume	about 3,296 Angstrom^3	3296 Angstrom^3	—	Text Approximate	3 · 3.1. X-ray crystal structure
R factor for observed reflections	0.1477	0.1477	—	Text Exact Reported	CIF refinement
space group	R -3 :H; trigonal	—	—	Text Exact Reported	CIF space group
crystallographic data-collection temperature	200 K	200 K	—	SI Table Exact Reported	2 · Table S1 · Table S1
wR2 all reflections	0.4427	0.4427	—	SI Table Exact Reported	2 · Table S1 · Table S1
unit-cell Z	18	18	—	SI Table Exact Reported	2 · Table S1 · Table S1

2 measurement groups · 19 results