Diffraction Structure

Powder X-ray diffraction

As-synthesised brown rod-shaped crystals of compound 1 · Single Crystal

Siemens D-5000 diffractometer, Cu Kalpha, 40 kV, 40 mA, step size 0.02 deg, scan speed 0.52 s per step.

Geometry: Ground powder on silicon holder
Context: pristine
Measurement source: 2, 6 · Synthesis; PXRD characterization · Fig. 2c; Supplementary Fig. 4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD after annealing	Crystallinity maintained after annealing at 100 C.	—	—	Text Qualitative	2 · Synthesis · Supplementary Fig. 4
PXRD phase purity	As-synthesised PXRD in good agreement with simulated pattern; purity confirmed.	—	—	Text Qualitative	2 · Synthesis · Fig. 2c

As-synthesised brown rod-shaped crystals of compound 1 · Single Crystal

Bruker-Nonius Kappa CCD; Mo Kalpha radiation, lambda = 0.71073 A; crystal data at 200(2) K.

Temperature: 200
Context: pristine
Measurement source: S-2 to S-3 · Supplementary Methods · Supplementary Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu...Cu distance range	3.54-3.82 A	—	—	Text Range	3 · Crystal structure · Fig. 2
Cu-S bond length range	2.303(4)-2.384(3) A	—	(4), (3)	Text Range	3 · Crystal structure · Fig. 2
Empirical formula	C12H11Cu2N3O4S2	—	—	SI Table Exact Reported	S-3 · Supplementary Tables · Supplementary Table 1
Layer separation distance	14.4 A	—	—	Text Rounded Reported	3 · Crystal structure · Fig. 2
Space group	Pna21	—	—	SI Table Exact Reported	S-3 · Supplementary Tables · Supplementary Table 1
Unit cell a	a = 11.3797(5) A	—	(5)	SI Table Exact Reported	S-3 · Supplementary Tables · Supplementary Table 1
Unit cell b	b = 3.8231(10) A	—	(10)	SI Table Exact Reported	S-3 · Supplementary Tables · Supplementary Table 1
Unit cell c	c = 31.2186(14) A	—	(14)	SI Table Exact Reported	S-3 · Supplementary Tables · Supplementary Table 1