TY  - JOUR
A1  - Gorelik, Tatiana
A1  - Habermehl, Stefan
A1  - Shubin, Aleksandr A.
A1  - Gruene, Tim
A1  - Yoshida, Kaname
A1  - Oleynikov, Peter
A1  - Kaiser, Ute
A1  - Schmidt, Martin U.
T1  - Crystal structure of copper perchlorophthalo­cyanine analysed by 3D electron diffraction
T2  - Acta crystallographica B
N2  - 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.
KW  - electron crystallography
KW  - 3D electron diffraction
KW  - continuous rotation
KW  - copper phthalo­cyanine
KW  - Pigment Green 7
KW  - Rietveld refinement
KW  - DFT+MBD calculations
Y1  - 2021
UR  - http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/63081
UR  - https://nbn-resolving.org/urn:nbn:de:hebis:30:3-630818
SN  - 2052-5206
SN  - 1600-5740
SN  - 1600-8650
N1  - Supporting information and Supplementary crystallographic information is available at: https://doi.org/10.1107/S2052520621006806
N1  - 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.
VL  - 77.2021
IS  - 4
SP  - 662
EP  - 675
PB  - Wiley-Blackwell
CY  - Oxford [u.a.]
ER  -