Crystal structure of copper perchlorophthalocyanine analysed by 3D electron diffraction

Tatiana E. Gorelik, Stefan Habermehl, Aleksandr A. Shubin, Tim Gruene, Kaname Yoshida, Peter Oleynikov, Ute Kaiser, Martin U. Schmidt

Результат исследования: Научные публикации в периодических изданияхстатьярецензирование

Аннотация

Copper perchlorophthalocyanine (CuPcCl16, CuC32N8Cl16, Pigment Green 7) is one of the commercially most important green pigments. The compound is a nanocrystalline fully insoluble powder. Its crystal structure was first addressed by electron diffraction in 1972 [Uyeda et al. (1972). J. Appl. Phys. 43, 5181-5189]. Despite the commercial importance of the compound, the crystal structure remained undetermined until now. Using a special vacuum sublimation technique, micron-sized crystals could be obtained. Three-dimensional electron diffraction (3D ED) data were collected in two ways: (i) in static geometry using a combined stage-tilt/beam-tilt collection scheme and (ii) in continuous rotation mode. Both types of data allowed the crystal structure to be solved by direct methods. The structure was refined kinematically with anisotropic displacement parameters for all atoms. Due to the pronounced crystal mosaicity, a dynamic refinement was not feasible. The unit-cell parameters were verified by Rietveld refinement from powder X-ray diffraction data. The crystal structure was validated by many-body dispersion density functional theory (DFT) calculations. CuPcCl16 crystallizes in the space group C2/m (Z = 2), with the molecules arranged in layers. The structure agrees with that proposed in 1972.

Язык оригиналаанглийский
Страницы (с-по)662-675
Число страниц14
ЖурналActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Том77
DOI
СостояниеОпубликовано - 1 авг 2021

Предметные области OECD FOS+WOS

  • 2.05 ТЕХНОЛОГИЯ МАТЕРИАЛОВ
  • 1.03 ФИЗИЧЕСКИЕ НАУКИ И АСТРОНОМИЯ
  • 1.04.FI КРИСТАЛЛОГРАФИЯ
  • 1.04 ХИМИЧЕСКИЕ НАУКИ

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