从x射线粉末衍射数据分析颜料黄110的两相晶体结构

IF 0.9 4区材料科学 Q3 CRYSTALLOGRAPHY

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2023-03-23 DOI:10.1515/zkri-2023-0003

J. van de Streek, S. N. Ivashevskaya, M. Schmidt

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引用次数: 0

摘要

摘要利用X射线粉末衍射（XRPD）数据测定了颜料黄110β相的晶体结构。α相的晶体结构（Erk等人，CrystEngComm 2004，6744）根据原始XRPD数据重新细化为现代标准。色散校正密度泛函理论计算用于补充粉末数据。P1‾$P\overline{1}$和P21/c中的α-和β-形式分别结晶，P.Y.110分子在这两种形式中都占据对称中心。两种多晶型都是由氢键分子的无限链组成的层状结构。

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Crystal structures of two phases of Pigment Yellow 110 from X-ray powder diffraction data

Abstract The crystal structure of the β-phase of Pigment Yellow 110 was determined from X-ray Powder Diffraction (XRPD) data. The crystal structure of the α-phase (Erk et al., CrystEngComm 2004, 6, 474) is re-refined against the original XRPD data to modern-day standards. Dispersion-corrected density functional theory calculations are used to complement the powder data. The α- and β-form crystallise in P 1 ‾ $P\overline{1}$ and P21/c, respectively, with the P.Y. 110 molecule occupying a centre of symmetry in both forms. Both polymorphs are layered structures consisting of infinite chains of hydrogen-bonded molecules.

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来源期刊

Zeitschrift Fur Kristallographie-Crystalline Materials CRYSTALLOGRAPHY-

CiteScore

2.00

自引率

16.70%

发文量

期刊介绍： Zeitschrift für Kristallographie – Crystalline Materials was founded in 1877 by Paul von Groth and is today one of the world’s oldest scientific journals. It offers a place for researchers to present results of their theoretical experimental crystallographic studies. The journal presents significant results on structures and on properties of organic/inorganic substances with crystalline character, periodically ordered, modulated or quasicrystalline on static and dynamic phenomena applying the various methods of diffraction, spectroscopy and microscopy.