Diffraction Structure — Semiconducting Supramolecular Organic Frameworks Assembled from a Near-Infrared Fluorescent Macrocyclic Probe and Fullerenes

3 measurement groups · 18 results

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

single crystals of pristine receptor 2 · Single Crystal

Agilent Technologies SuperNova Dual Source diffractometer, micro-focused Cu Kalpha radiation, 100 K.

Temperature: 100
Context: pristine receptor 2 control
Measurement source: S19-S20 · I) X-ray structure of the exTTFporphyrin cage, 2 · Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CCDC number	1970803	—	—	SI Table Exact Reported	S21 · Table S1 · Table S1
Empirical formula from XRD refinement	C111H94Cl9N8S16	—	—	SI Table Exact Reported	S20 · Table S1 · Table S1
Final R1 for I > 2sigma(I)	R1 = 0.1095, wR2 = 0.2637	—	—	SI Table Exact Reported	S21 · Table S1 · Table S1
Space group	P-1	—	—	SI Table Exact Reported	S20 · Table S1 · Table S1
Unit cell volume	2794.4(3) A^3	—	(3)	SI Table Exact Reported	S20 · Table S1 · Table S1

single crystals of (2*C60)n SOF · Single Crystal

Agilent Technologies SuperNova Dual Source diffractometer, micro-focus Cu Kalpha radiation, 100 K; C60 refined as rigid groups.

Temperature: 100
Context: C60-loaded SOF
Measurement source: S21-S23 · II) Single crystal X-ray structure of the supramolecular complex of 2 with C60 · Table S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CCDC number	1991549	—	—	SI Table Exact Reported	S23 · Table S2 · Table S2
Calculated density	0.417 Mg/m^3	—	—	SI Table Exact Reported	S22 · Table S2 · Table S2
Empirical formula	C168H92N8S16	—	—	SI Table Exact Reported	S22 · Table S2 · Table S2
Final R1 for I > 2sigma(I)	R1 = 0.2122, wR2 = 0.4905	—	—	SI Table Exact Reported	S23 · Table S2 · Table S2
Space group	Fddd	—	—	SI Table Exact Reported	S22 · Table S2 · Table S2
Unit cell volume	87058(8) A^3	—	(8)	SI Table Exact Reported	S22 · Table S2 · Table S2

single crystals of (2*C70)n SOF · Single Crystal

Agilent Technologies SuperNova Dual Source diffractometer, micro-focus Cu Kalpha radiation, 100 K.

Temperature: 100
Context: C70-loaded SOF
Measurement source: S24-S26 · III) Single crystal X-ray structure of the supramolecular complex of 2 with C70 · Table S3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CCDC number	1991548	—	—	SI Table Exact Reported	S26 · Table S3 · Table S3
Calculated density	0.852 Mg/m^3	—	—	SI Table Exact Reported	S25 · Table S3 · Table S3
Disordered solvent region	approximately 50% of the total unit cell volume	—	approximately	Text Approximate	S24-S25 · C70 crystal structure refinement · Table S3
Empirical formula	C378H64N16S32	—	—	SI Table Exact Reported	S25 · Table S3 · Table S3
Final R1 for I > 2sigma(I)	R1 = 0.1939, wR2 = 0.4726	—	—	SI Table Exact Reported	S26 · Table S3 · Table S3
Space group	Fddd	—	—	SI Table Exact Reported	S25 · Table S3 · Table S3
Unit cell volume	91283(5) A^3	—	(5)	SI Table Exact Reported	S25 · Table S3 · Table S3