Crystal structure of copper perchlorophthalocyanine analysed by 3D electron diffraction

doi:10.1107/S2052520621006806

	Crystal structure of copper perchlorophthalocyanine analysed by 3D electron diffraction
	Gorelik, Tatiana E.1; Habermehl, Stefan 2; Shubin, Aleksandr A.3,4; Gruene, Tim 5; Yoshida, Kaname 6; Oleynikov, Peter7 ; Kaiser, Ute 1; Schmidt, Martin U.2
	2021
发表期刊	ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (IF:1.3[JCR-2023],2.0[5-Year])
EISSN	2052-5206
卷号	77 页码:662-675
DOI	10.1107/S2052520621006806
摘要	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.
关键词	electron crystallography 3D electron diffraction continuous rotation copper phthalocyanine Pigment Green 7 Rietveld refinement DFT plus MBD calculations
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收录类别	SCIE ; EI
语种	英语
WOS研究方向	Chemistry ; Crystallography
WOS类目	Chemistry, Multidisciplinary ; Crystallography
WOS记录号	WOS:000683554100022
出版者	INT UNION CRYSTALLOGRAPHY
原始文献类型	Article
引用统计	正在获取...
文献类型	期刊论文
条目标识符	https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/127933
专题	物质科学与技术学院_公共科研平台_物质科学电镜平台
通讯作者	Gorelik, Tatiana E.
作者单位	1.Ulm Univ, Electron Microscopy Mat Sci EMMS, Albert Einstein Allee 11, D-89077 Ulm, Germany; 2.Goethe Univ Frankfurt, Inst Inorgan & Analyt Chem, Max von Laue Str 7, D-60438 Frankfurt, Germany; 3.Inst Solid State Chem & Mechanochem SB RAS, Kutateladze 18, Novosibirsk 630128, Russia; 4.Novosibirsk State Univ, 1 Pirogova Str, Novosibirsk 630090, Russia; 5.Univ Vienna, Dept Inorgan Chem, Waehringer Str 42, A-1090 Vienna, Austria; 6.Japan Fine Ceram Ctr, Atsuta Ku, 2-4-1 Mutsuno, Nagoya, Aichi 4568587, Japan; 7.ShanghaiTech Univ, Dept Phys Sci & Technol, Shanghai, Peoples R China
推荐引用方式 GB/T 7714	Gorelik, Tatiana E.,Habermehl, Stefan,Shubin, Aleksandr A.,et al. Crystal structure of copper perchlorophthalocyanine analysed by 3D electron diffraction[J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS,2021,77:662-675.
APA	Gorelik, Tatiana E..,Habermehl, Stefan.,Shubin, Aleksandr A..,Gruene, Tim.,Yoshida, Kaname.,...&Schmidt, Martin U..(2021).Crystal structure of copper perchlorophthalocyanine analysed by 3D electron diffraction.ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS,77,662-675.
MLA	Gorelik, Tatiana E.,et al."Crystal structure of copper perchlorophthalocyanine analysed by 3D electron diffraction".ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS 77(2021):662-675.