Journal
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS
Volume 77, Issue -, Pages 662-675Publisher
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S2052520621006806
Keywords
electron crystallography; 3D electron diffraction; continuous rotation; copper phthalocyanine; Pigment Green 7; Rietveld refinement; DFT plus MBD calculations
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Funding
- Deutsche Forschungsgemeinschaft
- Ministry of Science and Higher Education of the Russian Federation [FWUS-2021-0001]
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Copper perchlorophthalocyanine, a commercially important green pigment, was successfully characterized in this study using a special vacuum sublimation technique to obtain micron-sized crystals. The crystal structure was determined and validated through various methods, including 3D electron diffraction data collection and many-body dispersion density functional theory calculations.
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.
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