著者

小澤 芳樹

出版者

日本結晶学会

雑誌

日本結晶学会誌 (ISSN:03694585)

巻号頁・発行日

vol.59, no.5, pp.201-202, 2017-10-31 (Released:2017-11-03)

参考文献数

12

著者

橋爪 大輔

出版者

日本結晶学会

雑誌

日本結晶学会誌 (ISSN:03694585)

巻号頁・発行日

vol.56, no.5, pp.313-318, 2014-10-31 (Released:2014-10-31)

参考文献数

7

被引用文献数

4

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Multipole expansion method is frequently used for refinements on electron density distribution of organic compound and metal complex crystals aiming at understanding nature of chemical bonds and intra- and inter-molecular interactions. In this article, short introduction of the method, and procedures on experiments and refinements are presented. Electron density distribution analysis of a singlet biradical compound generated in C-P-C-P four-membered ring is also presented. Topological analysis based on Atoms in Molecules theory is performed.

著者

奥地 拓生 プレジャブ ナランゴー 富岡 尚敬

出版者

日本結晶学会

雑誌

日本結晶学会誌 (ISSN:03694585)

巻号頁・発行日

vol.59, no.6, pp.309-315, 2017-12-31 (Released:2017-12-31)

参考文献数

30

被引用文献数

1

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Water in the Earth has been transported from the oceans into its deep interior, where it forms hydrous deep mantle minerals. Wadsleyite [(Mg,Fe)2SiO4] has been considered as one of the most important host minerals incorporating this type of water as hydroxyl groups. To constrain the capacity of water in its structure and also to understand the effect of such water on its physical properties, it is essential to quantitatively determine the hydrogenʼs site and occupancy in the wadsleyite structure. Here we conduct a neutron time-of-flight single-crystal Laue diffraction study of it. Single crystals, which have size and quality suitable for this method, were successfully synthesized by a slow-cooling method at the relevant high pressure and temperature condition. The results unambiguously demonstrate a unique incorporation mechanism of hydrogen into the wadsleyite structure.

著者

都築 誠二

出版者

日本結晶学会

雑誌

日本結晶学会誌 (ISSN:03694585)

巻号頁・発行日

vol.61, no.4, pp.224-230, 2019-12-15 (Released:2019-12-15)

参考文献数

18

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Dispersion corrected density functional theory (DFT) calculation is a powerful method for the refinement of crystal structures. This article presents a short introduction of computational methods and some examples of the refinements including the effects of the refinement on the calculated intermolecular interaction energies between neighboring molecules in crystals.

著者

遠藤 太佳嗣 西川 惠子

出版者

日本結晶学会

雑誌

日本結晶学会誌 (ISSN:03694585)

巻号頁・発行日

vol.58, no.1, pp.7-12, 2016-02-29 (Released:2016-03-02)

参考文献数

29

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Here we review our recent works on thermal phase behaviors of ionic liquids, 1-alkyl-3-methylimidazolium hexafluorophosphates ([Cnmim]PF6, n=1~4). Their complex thermal phase behaviors observed in calorimetric measurements were investigated at the molecular level using combined techniques of Raman spectroscopy, quantum chemical calculations, X-ray analyses, and nuclear magnetic resonance spectroscopy. It was demonstrated that the conformational flexibility of the side chain in the cation played a key role for thermal phase behaviors of some ILs as represented by [C4mim]PF6, nevertheless, which was not always the case for others as evidenced in [C1mim]PF6 results.

著者

平林 佳

出版者

日本結晶学会

雑誌

日本結晶学会誌 (ISSN:03694585)

巻号頁・発行日

vol.60, no.4, pp.165-166, 2018-08-31 (Released:2018-08-31)

参考文献数

11

著者

江上 毅

出版者

日本結晶学会

雑誌

日本結晶学会誌 (ISSN:03694585)

巻号頁・発行日

vol.62, no.4, pp.243-247, 2020-12-22 (Released:2020-12-26)

参考文献数

29

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In the last 100 years the field of crystallography made enormous contributions to condensed matter physics and materials science through determining the atomic structure of crystalline and non-crystalline materials including liquids by diffraction measurement. However, in modern times as the attention shifts from the static structure to dynamic structure crystallography should respond to this change. In particular, because liquid is intrinsically dynamic the definition of its structure ought to include dynamics. In this article I discuss how the crystallographic approach can be widened to include dynamics, focusing on liquids and related soft-matter.

著者

宮原 義一

出版者

日本結晶学会

雑誌

日本結晶学会誌 (ISSN:03694585)

巻号頁・発行日

vol.38, no.3, pp.249-253, 1996-06-30 (Released:2010-09-30)

参考文献数

4

著者

門馬 綱一

出版者

日本結晶学会

雑誌

日本結晶学会誌 (ISSN:03694585)

巻号頁・発行日

vol.56, no.3, pp.173-178, 2014-06-30 (Released:2014-07-09)

参考文献数

33

被引用文献数

1

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Features of the three-dimensional (3D) visualization software VESTA and a program for maximum entropy method (MEM) analysis Dysnomia are reviewed. VESTA has a unique feature to simultaneously visualize crystal, volumetric and morphology data. Multiple numbers of crystal structure data can be overlaid and compared in the same 3D space. Two examples of how these features are utilized in the X-ray crystallographic study are presented. In Dysnomia, several new features are implemented for improvement of the results of MEM analysis and better performance of calculation. New features in the latest version of VESTA are also explained, and some thoughts on the future of crystallographic visualization software are discussed.

著者

宮脇 律郎

出版者

日本結晶学会

雑誌

日本結晶学会誌 (ISSN:03694585)

巻号頁・発行日

vol.53, no.1, pp.58-63, 2011-02-28 (Released:2011-04-01)

参考文献数

14

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A mineral substance is defined as a naturally occurring solid that has been formed by geological processes, either on earth or in extraterrestrial bodies by the Commission on New Minerals, Nomenclature and Classification of the International Mineralogical Association (CNMMC-IMA). A mineral species is defined with the chemical composition and crystallographic properties. So far approximate 4,300 mineral species have been endorsed and approved by the CNMMC-IMA. The crystal structure is the fundamental key of the crystallography in the description of mineral. Owing to the recent developments in the hardware and software for crystal structure analysis, many of new mineral species have been described with data of crystal structures. Minor differences in atomic arrangement such as chemical orderings provide the information on the genesis of mineral.

著者

箕浦 真生

出版者

日本結晶学会

雑誌

日本結晶学会誌 (ISSN:03694585)

巻号頁・発行日

vol.57, no.5, pp.269-275, 2015-10-31 (Released:2015-10-31)

参考文献数

16

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In this tutorial course of SHELXL, we will focus on how to treat the twinning by merohedry. Merohedral twinning is not apparent during the measurement or in the diffraction pattern, and therefore, unsolved twinning and fuzzy molecular structures remain in the data folder. We would like to show the avoidable pitfalls that are to be considered for the correct molecular structures using examples of solved merohedral twin crystals and step by step tutorials for organ(ometall)ic chemists.

著者

北所 健悟 西村 昂亮 神谷 重樹 堀口 安彦

出版者

日本結晶学会

雑誌

日本結晶学会誌 (ISSN:03694585)

巻号頁・発行日

vol.55, no.3, pp.223-229, 2013-06-30 (Released:2013-07-02)

参考文献数

38

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Clostridium perfringens enterotoxin(CPE)is a cause of food poisoning and is considered a pore-forming toxin which damages target cells by disrupting the selective permeability of the plasma membrane. We determined the crystal structure of the full-length CPE at 2.0 Å. The overall structure of CPE displays an elongated shape, composed of three distinct domains, D1, D2, and D3. In this structure, the pore-forming domain(Val81〜Ile106)of CPE has alternating pattern of polar and hydrophobic residues and forms α-helix. This characteristic sequence is frequently observed in β pore-forming toxin families as typified by α-hemolysin. These results indicate that CPE behaves as β pore-forming toxins.

著者

中井 泉 植草 秀裕

出版者

日本結晶学会

雑誌

日本結晶学会誌 (ISSN:03694585)

巻号頁・発行日

vol.61, no.3, pp.187-188, 2019-08-31 (Released:2019-08-31)

著者

宮原 郁子 五十嵐 教之 田中 信忠 栗栖 源嗣

出版者

日本結晶学会

雑誌

日本結晶学会誌 (ISSN:03694585)

巻号頁・発行日

vol.56, no.4, pp.223, 2014-08-31 (Released:2014-09-03)

著者

三宅 静雄 岡 邦雄

出版者

日本結晶学会

雑誌

日本結晶学会誌 (ISSN:03694585)

巻号頁・発行日

vol.4, no.1, pp.31-36, 1962-06-25 (Released:2010-09-30)

著者

中村 顕 平林 佳 田之倉 優

出版者

日本結晶学会

雑誌

日本結晶学会誌 (ISSN:03694585)

巻号頁・発行日

vol.59, no.4, pp.182-187, 2017-08-31 (Released:2017-08-31)

参考文献数

23

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Microgravity environment has been used to obtain high-quality crystals. Strong magnetic force produced by a superconducting magnet can cancel out the gravity force, enabling construction of quasi-microgravity environment on earth. We developed a protein crystallization system which is composed of a superconducting magnet for the magnetic force-based quasi-microgravity and an inverted periscope for in situ observation of crystal growth. Crystals grown in the system showed improved and homogeneous quality.

著者

高橋 靖彦

出版者

日本結晶学会

雑誌

日本結晶学会誌 (ISSN:03694585)

巻号頁・発行日

vol.44, no.Supplement, pp.7-7, 2002-12-11 (Released:2010-09-30)

参考文献数

7

著者

高橋 靖彦

出版者

日本結晶学会

雑誌

日本結晶学会誌 (ISSN:03694585)

巻号頁・発行日

vol.45, no.2, pp.110-118, 2003-04-30 (Released:2010-09-30)

参考文献数

42

被引用文献数

1 1

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Crystal structures and electron density distributions of some manganese and cobalt oxide materials have been studied by the maximum entropy method using single-crystal X-ray diffraction data measured at room temperature. The nature of chemical bonding in these oxides is understood from the present structural and electron density analyses. The features of electron density distribution obtained theoretically by FLAPW calculations for these oxides were in good agreement with the present experimental observations.

著者

片岡 邦光

出版者

日本結晶学会

雑誌

日本結晶学会誌 (ISSN:03694585)

巻号頁・発行日

vol.54, no.Supplement, pp.s5-s6, 2012-10-25 (Released:2012-12-01)

著者

小川 桂一郎

出版者

日本結晶学会

雑誌

日本結晶学会誌 (ISSN:03694585)

巻号頁・発行日

vol.38, no.6, pp.363-377, 1996-12-30 (Released:2010-09-30)

参考文献数

5

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How to create and use CIF, which is required for submission of papers having the results of crystallographic structure analysis, is illustrated.