Diffraction Structure

checkCIF/PLATON validation report

Crystals of compound 1 · Single Crystal

checkCIF/PLATON report for datablock 4; no structure factors supplied so full test set could not be run.

Temperature: 200
Context: pristine crystalline framework
Measurement source: SI checkCIF p.1 · checkCIF/PLATON report

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
checkCIF alert level A count	1 ALERT level A	1 alerts	—	Text Exact Reported	SI checkCIF p.3 · Alert summary
checkCIF alert level C count	13 ALERT level C	13 alerts	—	Text Exact Reported	SI checkCIF p.3 · Alert summary
Solvent-accessible void alert	PLAT602_ALERT_2_A Solvent Accessible VOID(S) in Structure	—	—	Text Qualitative	SI checkCIF p.2 · Alert level A

Powder X-ray diffraction (PXRD)

X-ray diffraction and scattering

Crystals of compound 1 · Single Crystal

PXRD obtained on Rigaku 2100 with CuKalpha radiation and flat plate geometry; patterns for compound 1 and regenerated 1 are cited.

Geometry: flat plate geometry
Context: pristine crystalline framework
Measurement source: SI office text · Materials and Physical Measurements · Fig. S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD pattern availability	PXRD patterns of 1 and XRD pattern of thin film reported in Fig. S2	—	—	Caption Qualitative	SI office text · IR and PXRD patterns for 1 and regenerated 1 · Fig. S2

XRD/PXRD pattern of drop-cast thin film

X-ray diffraction and scattering

Drop-cast thin film of compound 1 · Thin Film

SI caption reports XRD pattern of a thin film fabricated by drop casting.

Geometry: thin film; substrate not specified
Context: pristine framework thin film
Measurement source: SI office text · IR and PXRD patterns for 1 and regenerated 1 · Fig. S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Thin-film XRD evidence	XRD pattern of drop-cast thin film of 1 reported	—	—	Caption Qualitative	SI office text · IR and PXRD patterns for 1 and regenerated 1 · Fig. S2

Single-crystal X-ray diffraction and crystallographic refinement

X-ray diffraction and scattering

Crystals of compound 1 · Single Crystal

Bruker D8 Venture/Bruker APEX-II CCD with Mo-Kalpha radiation; data harvested at 200 K; structure solved/refined with SHELXTL/SHELXL; CIF reports cubic P 41 3 2.

Temperature: 200
Geometry: single crystal; block, white, 0.020 x 0.010 x 0.010 mm in CIF
Context: pristine crystalline framework
Measurement source: SI office text · Crystallography

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Ag(I)...Ag(I) distance	2.9898(12) A in CIF; about 2.99 A in main text	2.9898 A	0.0012 A	Text Exact Reported	CIF text · geometry bonds
Ag1-N3 bond distance	2.100(7) A	2.1 A	0.007 A	Text Exact Reported	CIF text · geometry bonds
Ag1-N5 bond distance	2.101(7) A	2.101 A	0.007 A	Text Exact Reported	CIF text · geometry bonds
CCDC deposition number	CCDC 2190154	2190154 CCDC number	—	SI Table Exact Reported	SI rendered p.4 · Summary Table of Single Crystal Data · Table S1
Cubic cell length a	a = b = c = 27.1290(3) A	27.129 A	0.0003 A	Text Exact Reported	CIF text · cell
Unit-cell volume	19966.5(7) A^3	19966.5 A^3	0.7 A^3	Text Exact Reported	CIF text · cell
Calculated crystal density	1.105 g cm-3	1.105 g/cm^3	—	Text Exact Reported	CIF text · experimental crystal data
Flack parameter	0.24(8)	0.24	0.08	Text Exact Reported	CIF text · refinement
Crystallographic formula	C147 H105 Ag6 F9 N28 O9 S3	—	—	Text Exact Reported	CIF text · _chemical_formula_sum
Intermolecular pi-pi centroid distance	about 3.59 A	3.59 A	—	Text Approximate	main p.2 · Main text · Fig. 1b,f
Intramolecular pi-stacked arm centroid distance	about 3.39 A	3.39 A	—	Text Approximate	main p.2 · Main text · Fig. 1a
Porous framework assignment	chiral, porous, cubic framework structure	—	—	Text Qualitative	main p.1 · Abstract
R factor for observed reflections	R1 = 0.0694 for I > 2sigma(I)	0.0694	—	Text Exact Reported	CIF text · refinement
Single-crystal XRD data-collection temperature	200(2) K	200 K	2 K	Text Exact Reported	CIF text · cell/diffraction
Space group	P 41 3 2; cubic; IT number 213	213 IT number	—	Text Exact Reported	CIF text · space group
Treatment of highly disordered solvent	PLATON/SQUEEZE used to treat highly disordered solvents in voids	—	—	Text Qualitative	SI office text · Crystallography
Network topology	chiral srs network with Schlafli symbol (10^3)	—	—	Text Qualitative	main p.2 · Main text · Fig. 1b,f
wR2 refinement factor	wR2 = 0.2175	0.2175	—	Text Exact Reported	CIF text · refinement
Formula units per cell Z	Z = 4	4 formula units	—	Text Exact Reported	CIF text · cell

4 measurement groups · 24 results