Crystal structure of copper perchlorophthalo­cyanine analysed by 3D electron diffraction

  • 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.
Author:Tatiana GorelikORCiDGND, Stefan HabermehlORCiD, Aleksandr A. ShubinORCiD, Tim GrueneORCiD, Kaname YoshidaORCiD, Peter OleynikovGND, Ute KaiserORCiDGND, Martin U. SchmidtGND
Parent Title (English):Acta crystallographica B
Place of publication:Oxford [u.a.]
Document Type:Article
Date of Publication (online):2021/07/29
Date of first Publication:2021/07/29
Publishing Institution:Universitätsbibliothek Johann Christian Senckenberg
Release Date:2022/07/04
Tag:3D electron diffraction; DFT+MBD calculations; Pigment Green 7; Rietveld refinement; continuous rotation; copper phthalo­cyanine; electron crystallography
Page Number:14
First Page:662
Last Page:675
Supporting information and Supplementary crystallographic information is available at:
The following funding is acknowledged: Deutsche Forschungsgemeinschaft (grant No. CRC 1279); Ministry of Science and Higher Education of the Russian Federation (grant No. FWUS-2021-0001). Open access funding enabled and organized by Projekt DEAL.
Institutes:Biochemie, Chemie und Pharmazie
Dewey Decimal Classification:5 Naturwissenschaften und Mathematik / 53 Physik / 530 Physik
5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften
Licence (German):License LogoCreative Commons - Namensnennung 4.0