ESI mass spectra were recorded on a Waters QTof mass spectrometer using a Z-spray source. The sample was first dissolved in toluene (~0.5 mg/ml) and then diluted (2:1, v/v) with an ethanol solution that contained 50 mmol CsOAc. The sample was directly infused into the chamber at 5 μl/min. The source temperature was kept at 70°C, the spray voltage was 2.20 kV, and the cone voltage was adjusted to 60 V. XRD data were collected with an X’Pert PRO MPD (PANalytical) diffractometer using Cu Kα as the radiation source at 40 kV and 40 mA. All UV/vis/near-IR absorption spectra were acquired in the range of 190 to 900 nm using a UV2600 spectrophotometer. The single-crystal XRD data were collected on a Bruker D8 VENTURE PHOTON 100 CMOS diffractometer with HELIOS MX multilayer monochromator Cu Kα radiation (λ = 1.54178 Å). The structure and phase purity were checked by a Rigaku-TTR3 x-ray diffractometer using high-intensity graphite monochromatized Cu Kα radiation. Fourier transform IR spectra were acquired on a Nicolet 8700 spectrometer. The small-angle XRD patterns at selected temperatures were registered to investigate the structural phase transition, where the variation in temperature was realized by using a closed He-gas cycle refrigerator installed on the x-ray diffractometer.

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