Acta crystallographica Section B, Structural science, crystal engineering and materials最新文献_第5页

A comprehensive characterization of thiophosgene in the solid state. 固态硫代磷酰氯的综合表征。

IF 1.3 3区化学

Acta crystallographica Section B, Structural science, crystal engineering and materials Pub Date : 2024-10-01 Epub Date: 2024-09-05 DOI: 10.1107/S2052520624007583

Frank Tambornino, Sven Ringelband, Stewart F Parker, Christopher M Howard, Dominic Fortes

{"title":"A comprehensive characterization of thiophosgene in the solid state.","authors":"Frank Tambornino, Sven Ringelband, Stewart F Parker, Christopher M Howard, Dominic Fortes","doi":"10.1107/S2052520624007583","DOIUrl":"10.1107/S2052520624007583","url":null,"abstract":"Thiophosgene is one of the principal C=S building blocks in synthetic chemistry. At room temperature, thiophosgene is a red liquid. While its properties in the liquid and gaseous states are well known, a comprehensive characterization of thiophosgene in its solid state is presented here. Differential scanning calorimetry shows that thiophosgene forms a supercooled melt before rapidly crystallizing. Its melting point is 231.85 K (-41.3 °C). At 80 K, thiophosgene crystallizes in space group P63/m [No. 174, a = b = 5.9645 (2), c = 6.2835 (3) Å, V = 193.59 (2) Å3]. The molecule shows a distinct rotational disorder: all S and Cl positions are of mixed occupancy and the disorder does not resolve at temperatures as low as 10 K, as was shown by neutron powder diffraction. Infrared, Raman and inelastic neutron scattering spectra were collected and assigned with the aid of quantum chemical calculations. A larger ordered structural model allowed for better agreement between the measured and calculated spectra, further indicating that disorder is an inherent feature of solid-state thiophosgene.","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":" ","pages":"495-503"},"PeriodicalIF":1.3,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11457100/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142339154","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Magnetic space groups versus representation analysis in the investigation of magnetic structures: the happy end of a strained relationship. 磁性空间群与磁性结构研究中的表征分析：紧张关系的幸福结局。

IF 1.3 3区化学

Acta crystallographica Section B, Structural science, crystal engineering and materials Pub Date : 2024-10-01 Epub Date: 2024-09-10 DOI: 10.1107/S2052520624007479

J Rodriguez-Carvajal, J M Perez-Mato

引用次数: 0

On the magnetic and crystal structures of NiO and MnO. 关于氧化镍和氧化锰的磁性和晶体结构。

IF 1.3 3区化学

Acta crystallographica Section B, Structural science, crystal engineering and materials Pub Date : 2024-10-01 Epub Date: 2024-09-10 DOI: 10.1107/S205252062400756X

V Pomjakushin

{"title":"On the magnetic and crystal structures of NiO and MnO.","authors":"V Pomjakushin","doi":"10.1107/S205252062400756X","DOIUrl":"10.1107/S205252062400756X","url":null,"abstract":"The magnetic and crystal structures of manganese and nickel monoxides have been studied using high-resolution neutron diffraction. The known 1k-structures based on the single propagation vector [½ ½ ½] for the parent paramagnetic space group Fm3m are forced to have monoclinic magnetic symmetry and are not possible in rhombohedral symmetry. However, the monoclinic distortions from the rhombohedral crystal metric allowed by symmetry are very small, and the explicit monoclinic splittings of the diffraction peaks have not been experimentally observed. We analyse the magnetic crystallographic models metrically compatible with our experimental data in full detail by using isotropy subgroup representation approach, including rhombohedral solutions based on the propagation vector star {[½ ½ ½], [-½ ½ ½], [½-½ ½], [½ ½ -½]}. Although the full star rhombohedral RI3c structure can equally well fit our diffraction data for NiO, we conclude that the best solution for the crystal and magnetic structures for NiO and MnO is the 1k monoclinic model with the magnetic space group Cc2/c (Belov-Neronova-Smirnova No. 15.90, UNI symbol C2/c.1'c[C2/m]).","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":" ","pages":"385-392"},"PeriodicalIF":1.3,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11457103/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142339161","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Magnetic structure of the noncentrosymmetric magnet Sr₂MnSi₂O₇ through irreducible representation and magnetic space group analyses. 通过不可还原表示和磁空间群分析非中心对称磁体 Sr2MnSi2O7 的磁结构。

IF 1.3 3区化学

Acta crystallographica Section B, Structural science, crystal engineering and materials Pub Date : 2024-10-01 Epub Date: 2024-09-11 DOI: 10.1107/S2052520624007625

Y Nambu, M Kawamata, X Pang, H Murakawa, M Avdeev, H Kimura, H Masuda, N Hanasaki, Y Onose

{"title":"Magnetic structure of the noncentrosymmetric magnet Sr2MnSi2O7 through irreducible representation and magnetic space group analyses.","authors":"Y Nambu, M Kawamata, X Pang, H Murakawa, M Avdeev, H Kimura, H Masuda, N Hanasaki, Y Onose","doi":"10.1107/S2052520624007625","DOIUrl":"10.1107/S2052520624007625","url":null,"abstract":"Magnetic structures of the noncentrosymmetric magnet Sr2MnSi2O7 were examined through neutron diffraction for powder and single-crystalline samples, as well as magnetometry measurements. All allowed magnetic structures for space group P421m with the magnetic wavevector qm = (0, 0, ½) were refined via irreducible representation and magnetic space group analyses. The compound was refined to have in-plane magnetic moments within the magnetic space group Cmc21.1'c (No. 36.177) under zero field, which can be altered to P212121.1'c (No. 19.28) above μ0H = 0.067 (5) T to align induced weak-ferromagnetic components within one layer on the ab plane. All refined parameters are provided following the recent framework based upon the magnetic space group, which better conveys when exchanging crystallographic information for commensurate magnetic structures.","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":" ","pages":"393-400"},"PeriodicalIF":1.3,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142339160","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Low-dimensional metal-organic frameworks: a pathway to design, explore and tune magnetic structures. 低维金属有机框架：设计、探索和调整磁性结构的途径。

IF 1.3 3区化学

Acta crystallographica Section B, Structural science, crystal engineering and materials Pub Date : 2024-10-01 Epub Date: 2024-09-18 DOI: 10.1107/S2052520624008023

Stuart Calder, Raju Baral, C Charlotte Buchanan, Dustin A Gilbert, Rylan J Terry, Joseph W Kolis, Liurukara D Sanjeewa

{"title":"Low-dimensional metal-organic frameworks: a pathway to design, explore and tune magnetic structures.","authors":"Stuart Calder, Raju Baral, C Charlotte Buchanan, Dustin A Gilbert, Rylan J Terry, Joseph W Kolis, Liurukara D Sanjeewa","doi":"10.1107/S2052520624008023","DOIUrl":"https://doi.org/10.1107/S2052520624008023","url":null,"abstract":"The magnetic structure adopted by a material relies on symmetry, the hierarchy of exchange interactions between magnetic ions and local anisotropy. A direct pathway to control the magnetic interactions is to enforce dimensionality within the material, from zero-dimensional isolated magnetic ions, one-dimensional (1D) spin-chains, two-dimensional (2D) layers to three-dimensional (3D) order. Being able to design a material with a specific dimensionality for the phenomena of interest is non-trivial. While many advances have been made in the area of inorganic magnetic materials, organic compounds offer distinct and potentially more fertile ground for material design. In particular magnetic metal-organic frameworks (mMOFs) combine magnetism with non-magnetic property functionality on the organic linkers within the structural framework, which can further be tuned with mild perturbations of pressure and field to induce phase transitions. Here, it is examined how neutron scattering measurements on mMOFs can be used to directly determine the magnetic structure when the magnetic ions are in a 2D layered environment within the wider 3D crystalline framework. The hydrated formate, in deuterated form, Co(DCOO)2·2D2O, which was one of the first magnetic MOFs to be investigated with neutron diffraction, is reinvestigated as an exemplar case.","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":"80 Pt 5","pages":"430-442"},"PeriodicalIF":1.3,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142455736","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Analysis of magnetic structures in JANA2020. JANA2020 中的磁结构分析。

IF 1.3 3区化学

Acta crystallographica Section B, Structural science, crystal engineering and materials Pub Date : 2024-10-01 Epub Date: 2024-09-19 DOI: 10.1107/S2052520624008163

M S Henriques, V Petříček, S Goswami, M Dušek

引用次数: 0

Search for missing symmetry in the Inorganic Crystal Structure Database (ICSD). 在无机晶体结构数据库（ICSD）中搜索缺失的对称性。

IF 1.3 3区化学

Acta crystallographica Section B, Structural science, crystal engineering and materials Pub Date : 2024-10-01 Epub Date: 2024-09-17 DOI: 10.1107/S2052520624008229

Maxim Avdeev

引用次数: 0

Synthesis and characterization of an organic-inorganic hybrid crystal: 2[Co(en)₃](V₄O₁₃)·4H₂O. 有机-无机杂化晶体：2[Co(en)3](V4O13)-4H2O 的合成与表征。

IF 1.3 3区化学

Acta crystallographica Section B, Structural science, crystal engineering and materials Pub Date : 2024-10-01 Epub Date: 2024-09-03 DOI: 10.1107/S2052520624007509

Emilie Skytte Vosegaard, Mohammad Aref Hasen Mamakhel, Vijay Singh Parmar, Andreas Dueholm Bertelsen, Bo Brummerstedt Iversen

{"title":"Synthesis and characterization of an organic-inorganic hybrid crystal: 2[Co(en)3](V4O13)·4H2O.","authors":"Emilie Skytte Vosegaard, Mohammad Aref Hasen Mamakhel, Vijay Singh Parmar, Andreas Dueholm Bertelsen, Bo Brummerstedt Iversen","doi":"10.1107/S2052520624007509","DOIUrl":"10.1107/S2052520624007509","url":null,"abstract":"Organic-inorganic hybrid crystals have diverse functionalities, for example in energy storage and luminescence, due to their versatile structures. The synthesis and structural characterization of a new cobalt-vanadium-containing compound, 2[Co(en)3]3+(V4O13)6-·4H2O (1) is presented. The crystal structure of 1, consisting of [Co(en)3]3+ complexes and chains of corner-sharing (VO4) tetrahedra, was solved by single-crystal X-ray diffraction in the centrosymmetric space group P1. Phase purity of the bulk material was confirmed by infrared spectroscopy, scanning electron microscopy, elemental analysis and powder X-ray diffraction. The volume expansion of 1 was found to be close to 1% in the reported temperature range from 100 to 300 K, with a volume thermal expansion coefficient of 56 (2) × 10-6 K-1. The electronic band gap of 1 is 2.30 (1) eV, and magnetic susceptibility measurements showed that the compound exhibits a weak paramagnetic response down to 1.8 K, probably due to minor CoII impurities (<1%) on the CoIII site.","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":" ","pages":"488-494"},"PeriodicalIF":1.3,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11457104/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142131594","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A recapitulation of magnetic space groups and their UNI symbols. 磁空间群及其 UNI 符号概述。

IF 1.3 3区化学

Acta crystallographica Section B, Structural science, crystal engineering and materials Pub Date : 2024-10-01 Epub Date: 2024-09-17 DOI: 10.1107/S2052520624008084

B J Campbell, H T Stokes, J M Perez-Mato, J Rodriguez-Carvajal

引用次数: 0

Determining magnetic structures in GSAS-II using the Bilbao Crystallographic Server tool k-SUBGROUPSMAG. 利用毕尔巴鄂晶体学服务器工具 k-SUBGROUPSMAG 确定 GSAS-II 中的磁结构。

IF 1.3 3区化学

Acta crystallographica Section B, Structural science, crystal engineering and materials Pub Date : 2024-10-01 Epub Date: 2024-09-20 DOI: 10.1107/S2052520624008436

Robert B Von Dreele, Luis Elcoro

引用次数: 0