Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials最新文献_第5页

Response to comment on Properties and interactions - melting point of tribromobenzene isomers. 对三溴苯同分异构体性质和相互作用的反应——熔点。

Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials Pub Date : 2022-03-30 DOI: 10.1107/s2052520622003067

M. Bujak, M. Podsiadło, A. Katrusiak

引用次数: 0

Comment on the article Properties and interactions - melting point of tribromobenzene isomers. 对三溴苯同分异构体的性质和相互作用及其熔点的评论。

Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials Pub Date : 2022-03-30 DOI: 10.1107/s2052520621010374

J. van de Streek

引用次数: 0

A four-dimensional model for the Ba–Ti–O dodecagonal quasicrystal Ba-Ti-O十二角准晶体的四维模型

Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials Pub Date : 2022-03-24 DOI: 10.1107/S205252062200227X

Tsunetomo Yamada

引用次数: 0

Jack David Dunitz (1923-2021) and chemical crystallography. 杰克·大卫·杜尼茨(1923-2021)与化学晶体学。

Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials Pub Date : 2022-03-22 DOI: 10.1107/s2052520622001366

H. Bürgi

{"title":"Jack David Dunitz (1923-2021) and chemical crystallography.","authors":"H. Bürgi","doi":"10.1107/s2052520622001366","DOIUrl":"https://doi.org/10.1107/s2052520622001366","url":null,"abstract":"Attempting to appreciate Jack’s merits in science runs the risk of bias. This danger can be minimized, however, by listening to Jack’s own words. In an essay entitled ‘La Primavera’ (Dunitz, 2013), Jack reflects on his formative years, the time before he took his position at ETHZ in 1957; in 2021 Jack looked back on his long life in science in two interviews conducted by E. Carreira, his colleague at ETHZ and editor-in-chief of the Journal of the American Chemical Society; Jack’s relationship vis-à-vis molecular biology is the theme of a conversation with E. Carafoli conducted in 2017 (Carafoli, 2017); in the journal Chimia Jack chats about exploring the world of science, his wanderings and his life in Zürich, inside and outside of ETHZ (Weber, 2011). This account attempts to portray Jack’s most important achievements against the background of concepts and activities prevailing during the time of his involvement in science. Hargittai (2021) writes in a similar vein. Jack was born on 29 March 1923 in Glasgow (Scotland) where he grew up into the golden age of X-ray and chemical crystallography. During his education his high school teacher got him interested in the sciences and World War II brought him to the group of the renowned crystallographer J. Monteath Robertson to do PhD research. He learned the art and science of structure determination: art because structures like the ones Jack worked on, with H, C and O atoms only, had first to be guessed at; direct methods had not yet been invented; science to the extent there were systematic heavy atom methods such as the Patterson method and the isomorphous replacement method, the latter invented by his supervisor. After gaining his PhD in 1944, his journeyman’s years had him work with actual and future Nobel laureates, Dorothy Hodgkin in Oxford, Linus Pauling at ISSN 2052-5206","PeriodicalId":7080,"journal":{"name":"Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","volume":"74 1","pages":"270-273"},"PeriodicalIF":0.0,"publicationDate":"2022-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89433663","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Principles of Inorganic Materials Design, third edition. By John N. Lalena, David A. Cleary, Olivier B. M. Hardouin Duparc. Wiley, 2020. Hardcover, pp. 720. Price EUR 166.70. ISBN 978-1-119-48683-1.

Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials Pub Date : 2022-03-17 DOI: 10.1107/s2052520622001469

C. Lecomte

引用次数: 0

The role of free space in photochemical reactions in crystals at high pressure - the case of 9-methylanthracene. 自由空间在高压晶体光化学反应中的作用——以9-甲基蒽为例。

Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials Pub Date : 2022-03-17 DOI: 10.1107/s2052520622001810

Julia Bąkowicz, I. Turowska-Tyrk

{"title":"The role of free space in photochemical reactions in crystals at high pressure - the case of 9-methylanthracene.","authors":"Julia Bąkowicz, I. Turowska-Tyrk","doi":"10.1107/s2052520622001810","DOIUrl":"https://doi.org/10.1107/s2052520622001810","url":null,"abstract":"The influence of pressure on the course of [4+4] photodimerization in crystals of 9-methylanthracene is presented. The studies were performed at 0.1 and 0.4 GPa. As a result of the reaction at high pressure, crystals of the pure product were obtained, which allowed for monitoring of the reaction until its completion. The initial increase in the unit-cell volume caused by the reaction under ambient conditions was reduced at high pressure due to the decrease in the void volume. Despite the smaller size of the void volume at high pressure, dimer molecules formed during the reaction changed the orientation of the monomer molecules in the crystal structure. The size of the voids above the terminal rings of the monomers correlates with the position of the terminal rings in the dimer. The reaction rate increased at high pressure, indicating that the decrease in the distance between adjacent monomers caused by pressure dominates over the decrease in the void volume. This distance is statistically constant as the reaction progresses, contrary to the reaction at ambient pressure.","PeriodicalId":7080,"journal":{"name":"Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","volume":"168 1","pages":"223-230"},"PeriodicalIF":0.0,"publicationDate":"2022-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90220458","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Size-strain line-broadening analysis of anatase/brookite (TiO2)-based nanocomposites with carbon (C): XRPD and Raman spectroscopic analysis. 碳(C)纳米复合材料的尺寸-应变线展宽分析:XRPD和拉曼光谱分析

Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials Pub Date : 2022-03-16 DOI: 10.1107/s2052520622001731

A. Kremenović, M. Grujić-Brojčin, N. Tomić, V. Lazović, D. Bajuk-Bogdanović, J. Krstić, M. Šćepanović

{"title":"Size-strain line-broadening analysis of anatase/brookite (TiO2)-based nanocomposites with carbon (C): XRPD and Raman spectroscopic analysis.","authors":"A. Kremenović, M. Grujić-Brojčin, N. Tomić, V. Lazović, D. Bajuk-Bogdanović, J. Krstić, M. Šćepanović","doi":"10.1107/s2052520622001731","DOIUrl":"https://doi.org/10.1107/s2052520622001731","url":null,"abstract":"A size-strain line-broadening analysis of the XRPD patterns and Raman spectra for two anatase/brookite (TiO2)-based nanocomposites with carbon (C) was carried out and the results compared with those of a similar sample free of carbon. The crystal structures and microstructures of anatase and brookite, as well as their relative abundance ratio, have been refined from XRPD data by the Rietveld method (the low amount of carbon is neglected). The XRPD size-strain analysis resulted in reliable structure and microstructure results for both anatase and brookite. The experimental Raman spectra of all the samples in the region 100-200 cm-1 are dominated by a strong feature primarily composed of the most intense modes of anatase (Eg) and brookite (A1g). The anatase crystallite sizes of 14-17 nm, estimated by XRPD, suggest the application of the phonon confinement model (PCM) for the analysis of the anatase Eg mode, whereas the relatively large brookite crystallite size (27-29 nm) does not imply the use of the PCM for the brookite A1g mode. Superposition of the anatase Eg mode profile, calculated by the PCM, and the Lorentzian shape of the brookite A1g mode provide an appropriate simulation of the change in the dominant Raman feature in the spectra of TiO2-based nanocomposites with carbon. Raman spectra measured in the high-frequency range (1000-2000 cm-1) provide information on carbon in the investigated nanocomposite materials. The results from field-emission scanning electron microscope (SEM), thermogravimetric analysis (TGA), Fourier transform infrared (FTIR) spectroscopy and nitrogen physisorption measurements support the XRPD and Raman results.","PeriodicalId":7080,"journal":{"name":"Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","volume":"33 1","pages":"214-222"},"PeriodicalIF":0.0,"publicationDate":"2022-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83176756","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Effect of synchrotron X-ray radiation damage on phase transitions in coordination polymers at high pressure. 同步x射线辐射损伤对高压配位聚合物相变的影响。

Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials Pub Date : 2022-03-16 DOI: 10.1107/s2052520622001305

I. Collings, M. Hanfland

引用次数: 2

Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates. 卤素取代磷酸酯的晶体结构、能量学和同构性研究。

Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials Pub Date : 2022-03-15 DOI: 10.1107/s2052520622000889

A. Hasija, Shubham Som, D. Chopra

{"title":"Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates.","authors":"A. Hasija, Shubham Som, D. Chopra","doi":"10.1107/s2052520622000889","DOIUrl":"https://doi.org/10.1107/s2052520622000889","url":null,"abstract":"A total of 14 compounds, one unsubstituted and 13 halogen-substituted phosphoramidates, have been synthesized from unsubstituted and halogenated (fluoro-, difluoro-, chloro-, bromo-, iodo-substituted) aniline and diphenyl phosphoryl chloride to investigate their molecular assembly in solid-state structures. Amongst them, six groups were formed based on similarities in unit-cell dimensions, space group and molecular assembly of the crystal. The analysis reveals that all the crystal structures contain robust N-H...O hydrogen bonds which are the primary building blocks with ancillary interactions such as C-H...O, C-H...π, C-H...F/Cl/Br/I, F...F, F...π, I...π, Br...π, I...O and Br...O. The role of short and directional C-H...O and C-H...π interactions providing significant stabilization to the densely packed crystalline arrangement is discussed. The contribution of these interactions in stabilizing the crystalline assembly was deduced via computing total interaction energy between dimers and the overall lattice energies using the computer programs Crystal Explorer 17.5 and PIXELC, respectively. Additionally, the occurrence of 3D isostructurality in phosphoradimates and their halogenated analogs was investigated using the XPac program. A comparison of the magnitudes of the torsion angles in the compounds substantiates the role of conformational flexibility in the solid state.","PeriodicalId":7080,"journal":{"name":"Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","volume":"252 1","pages":"179-194"},"PeriodicalIF":0.0,"publicationDate":"2022-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78197682","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Revisiting the antiferromagnetic structure of Tb14Ag51: the importance of distinguishing alternative symmetries for a multidimensional order parameter. 重访Tb14Ag51的反铁磁结构:对多维序参数区分可选对称性的重要性。

Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials Pub Date : 2022-03-15 DOI: 10.1107/S205252062200124X

V. Pomjakushin, J. Perez-Mato, P. Fischer, L. Keller, W. Sikora

{"title":"Revisiting the antiferromagnetic structure of Tb14Ag51: the importance of distinguishing alternative symmetries for a multidimensional order parameter.","authors":"V. Pomjakushin, J. Perez-Mato, P. Fischer, L. Keller, W. Sikora","doi":"10.1107/S205252062200124X","DOIUrl":"https://doi.org/10.1107/S205252062200124X","url":null,"abstract":"The antiferromagnetic structure of Tb14Ag51 with the propagation vector [1/3, 1/3, 0] and the parent space group P6/m is revisited using both magnetic symmetry and irreducible representation arguments. A new magnetic structure under the hexagonal Shubnikov magnetic space group P6' which fits much better the experimental data is found. This new solution was obtained by constraining the spin arrangement to one of the three possible magnetic space groups of maximal symmetry that can be realized by a magnetic ordering transforming according to the four-dimensional physically irreducible representation that is known to be relevant in this magnetic phase. The refined model, parameterized under P6', implicitly includes the presence of a third harmonic with the propagation vector at the gamma point [0, 0, 0], which has an important weight in the final result. The structure consists of 13 symmetry-independent Tb magnetic moments with the same size of 8.48 (2) μB, propagating cycloidally in the ab plane. The modulation has a substantial deviation from being purely sinusoidal due to the contribution of the mentioned third harmonic.","PeriodicalId":7080,"journal":{"name":"Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","volume":"102 1","pages":"172-178"},"PeriodicalIF":0.0,"publicationDate":"2022-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85114961","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1