Acta crystallographica Section B, Structural science, crystal engineering and materials最新文献

{"title":"New Section Editor of Acta Crystallographica, Section B.","authors":"Alexander J Blake,&nbsp;Marc de Boissieu,&nbsp;Ashwini Nangia","doi":"10.1107/S2052520623006467","DOIUrl":"https://doi.org/10.1107/S2052520623006467","url":null,"abstract":"<p><p>Introducing the new Section Editor of Acta Crystallographica Section B.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":"79 Pt 4","pages":"252"},"PeriodicalIF":1.9,"publicationDate":"2023-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9967692","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}

{"title":"Effect of La doping on the structure and cycloidal spin ordering in multiferroic BiFeO₃.","authors":"Tomasz Pikula,&nbsp;Karolina Siedliska,&nbsp;Tadeusz Szumiata,&nbsp;Rafał Panek,&nbsp;Viktor I Mitsiuk,&nbsp;Leszek Ruchomski,&nbsp;Elżbieta Jartych","doi":"10.1107/S2052520623005437","DOIUrl":"https://doi.org/10.1107/S2052520623005437","url":null,"abstract":"<p><p>A series of Bi_1-xLa_xFeO₃ samples with 0.00 ≤ x ≤ 0.30 was synthesized by the sol-gel method. The effects of lanthanum concentration on the phase formation, microstructure and cycloidal spin ordering were studied using X-ray diffraction, scanning electron microscopy and Mössbauer spectroscopy. The crystal structure of the La-doped bismuth ferrite transformed from rhombohedral R3c (x ≤ 0.05) to a mixture of R3c and cubic Pm3m (0.07 ≤ x ≤ 0.15) and finally to a mixture of R3c, Pm3m and orthorhombic Pbam (0.20 ≤ x ≤ 0.30). The Pbam phase, with characteristic porous microstructure shown by microscopy images, was observed in Bi_1-xLa_xFeO₃ compounds for the first time. Based on the Mössbauer spectroscopy, it was found that the cycloidal spin ordering started to disappear at x = 0.07. With increasing La concentration the share of the cycloid decreased from 100% at 0.00 ≤ x ≤ 0.05 to 0% at x = 0.30. At the beginning, for x ≤ 0.02, the anharmonicity parameter, m, of the cycloidal spin ordering was about 0.5, which is typical of a pure BiFeO₃ compound. In the range 0.05 ≤ x ≤ 0.25, the m parameter was of the order of 0.1, which indicated the practically harmonic character of the cycloid. The structural transition at x = 0.07 was accompanied by a substantial increase in magnetization.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":"79 Pt 4","pages":"305-313"},"PeriodicalIF":1.9,"publicationDate":"2023-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9963883","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}

{"title":"Elucidating the nature of chemical bonds in a coordination compound through quantum crystallographic techniques.","authors":"Alessandro Genoni","doi":"10.1107/S2052520623006364","DOIUrl":"https://doi.org/10.1107/S2052520623006364","url":null,"abstract":"<p><p>Investigations simultaneously involving multiple techniques of quantum crystallography could be very useful to prove the consistency of obtained results or to highlight different facets of the same scientific phenomenon or problem. Pinto et al. [Acta Cryst. (2023), B79, 282-296] exploit three different quantum crystallographic techniques (Hansen & Coppens multipole model refinement, QTAIM analysis of the electron density, and Hirshfeld atom refinement) to characterize the nature of chemical bonds and of intra/intermolecular interactions in an organometallic compound.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":"79 Pt 4","pages":"253-254"},"PeriodicalIF":1.9,"publicationDate":"2023-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9967690","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}

{"title":"Application of the method for visualization of noncovalent interactions in conformational polymorphs of four organic acids.","authors":"Pavel A Pirozhkov,&nbsp;Andrei S Uhanov,&nbsp;Anton V Savchenkov","doi":"10.1107/S2052520623003955","DOIUrl":"https://doi.org/10.1107/S2052520623003955","url":null,"abstract":"<p><p>A method for the visualization of noncovalent interactions using examples of the conformational polymorphs of four organic compounds: 2-(phenylamino)nicotinic, 2-(3-chloro-2-methylphenylamino)nicotinic, N-(3-chloro-2-methylphenyl)anthranilic and 2-(methylphenylamino)nicotinic acids is examined. The changes in noncovalent contacts are plotted against the angle between the planes of aromatic rings allowing a visual representation of conformational adjustment of molecules as well as packing features of crystal structures. According to the k-Φ criterion, the studied structures represent conformational polymorphs. Different types of hydrogen bonding are discussed within the framework of the method of visualization and molecular Voronoi-Dirichlet polyhedra. Good correlations are found between calculated and experimental data for several cases, such as the agreement between π stacking and polymorphic transition temperatures as well as between the area of a contact and the energy of conjugation. Also, an attempt has been made to assess the relative contributions of conformational and packing polymorphism in the formation of polymorphs.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":"79 Pt 3","pages":"233-244"},"PeriodicalIF":1.9,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9583849","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}

{"title":"A topological approach to reconstructive solid-state transformations and its application for generation of new carbon allotropes.","authors":"Artem A Kabanov,&nbsp;Ekaterina O Bukhteeva,&nbsp;Vladislav A Blatov","doi":"10.1107/S205252062300255X","DOIUrl":"https://doi.org/10.1107/S205252062300255X","url":null,"abstract":"<p><p>A novel approach is proposed for the description of possible reconstructive solid-state transformations, which is based on the analysis of topological properties of atomic periodic nets and relations between their subnets and supernets. The concept of a region of solid-state reaction that is the free space confined by a tile of the net tiling is introduced. These regions (tiles) form the reaction zone around a given atom A thus unambiguously determining the neighboring atoms that can interact with A during the transformation. The reaction zone is independent of the geometry of the crystal structure and is determined only by topological properties of the tiles. The proposed approach enables one to drastically decrease the number of trial structures when modeling phase transitions in solid state or generating new crystal substances. All crystal structures which are topologically similar to a given structure can be found by the analysis of its topological vicinity in the configuration space. Our approach predicts amorphization of the phase after the transition as well as possible single-crystal-to-single-crystal transformations. This approach is applied to generate 72 new carbon allotropes from the initial experimentally determined crystalline carbon structures and to reveal four allotropes, whose hardness is close to diamond. Using the tiling model it is shown that three of them are structurally similar to other superhard carbon allotropes, M-carbon and W-carbon.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":"79 Pt 3","pages":"198-206"},"PeriodicalIF":1.9,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9582789","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}

{"title":"The study of mineral behavior at low and high temperatures and their properties using a combination of different methods has not become routine yet.","authors":"Sergey M Aksenov","doi":"10.1107/S2052520623002925","DOIUrl":"https://doi.org/10.1107/S2052520623002925","url":null,"abstract":"<p><p>The study of azoproite by Biryukov et al. [Acta Cryst. (2022), B78, 809-816) continues the systematic and complex investigation of the crystal structures, temperature behavior and magnetic properties of natural oxoborates.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":"79 Pt 3","pages":"196-197"},"PeriodicalIF":1.9,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9582792","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}

{"title":"Unusual flash cooling-induced phase in a crystal of triphenylsilanol.","authors":"Monika K Krawczyk","doi":"10.1107/S2052520623004006","DOIUrl":"https://doi.org/10.1107/S2052520623004006","url":null,"abstract":"<p><p>The unique phase in a crystal of triphenylsilanol (Ph₃SiOH) is reported. It is observed that after the crystal is flash-cooled from room temperature to 100 K, a new stable ordered phase II occurs with an increase in the unit-cell parameters compared to the earlier reported phase I. The new phase II occurs upon fast cooling while on slow cooling the disordered phase I is present. Gradual heating from 100 K (phase II) causes the crystal to return to the original phase I at about 150 K. The crystal undergoes the observed transformation in a reversible manner in many consecutive flash cooling/heating cycles without cracking.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":"79 Pt 3","pages":"245-251"},"PeriodicalIF":1.9,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10676750","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}

{"title":"Synthesis and structure of two novel trans-platinum complexes.","authors":"Doriana Vinci,&nbsp;Daniel Chateigner","doi":"10.1107/S205252062300327X","DOIUrl":"https://doi.org/10.1107/S205252062300327X","url":null,"abstract":"<p><p>Here for the first time the synthesis and characterization of two new trans-platinum complexes, trans-[PtCl₂{HN=C(OH)C₆H₅}₂] (compound 1) and trans-[PtCl₄(NH₃){HN=C(OH)^tBu}] (compound 2) [with ^tBu = C(CH₃)₃] are described. The structures have been characterized using nuclear magnetic resonance spectroscopy and X-ray single-crystal diffraction. In compound 1 the platinum cation, at the inversion center, is in the expected square-planar coordination geometry. It is coordinated to two chloride anions, trans to each other, and two nitrogen atoms from the benzamide ligands. The van der Waals interactions between the molecules produce extended two-dimensional layers that are linked into a three-dimensional structure through π...π intermolecular interactions. In compound 2 the platinum cation is octahedrally coordinated by four chloride anions and two nitrogen atoms from the pivalamide and ammine ligands, in trans configuration. The molecular packing is governed by intermolecular hydrogen bonds and van der Waals interactions.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":"79 Pt 3","pages":"213-219"},"PeriodicalIF":1.9,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10245382/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9589381","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}

{"title":"Arsenic(III) oxide intercalate with ammonium chloride: crystal structure revision and thermal characterization.","authors":"Weronika Wrześniewska,&nbsp;Piotr Paluch,&nbsp;Piotr A Guńka","doi":"10.1107/S2052520623003086","DOIUrl":"https://doi.org/10.1107/S2052520623003086","url":null,"abstract":"<p><p>According to the crystal structure determination by Edstrand & Blomqvist [Ark. Kemi (1955), 8, 245-256], intercalate NH₄Cl·As₂O₃·0.5H₂O ({bf Y_{{NH}_{4}Cl}}) is not isostructural with compound KCl·As₂O₃·0.5H₂O. This is very unlikely because both NH₄Br·2As₂O₃ and KBr·2As₂O₃ as well as NH₄I·2As₂O₃ and KI·2As₂O₃ are isostructural. Hence, intercalate {bf Y_{{NH}_{4}Cl}} has been studied using single-crystal X-ray diffraction in addition to attenuated total reflection Fourier transform infrared (ATR-FTIR) and ¹⁵N solid-state magic-angle spinning nuclear magnetic resonance (ssNMR) spectroscopies. These techniques indicate that revising the previous crystal structure model is necessary. Compound {bf Y_{{NH}_{4}Cl}} crystallizes in space group P6/mmm with unit-cell parameters a = 5.25420 (10) Å and c = 12.6308 (3) Å and is isostructural with KCl·As₂O₃·0.5H₂O. The presence of two symmetry-independent ammonium cations in the structure has been unequivocally confirmed using ¹⁵N ssNMR spectroscopy. The ¹⁵N ssNMR spectrum of intercalate {bf Y_{{NH}_{4}Cl}} has been compared with analogous spectra of NH₄Br·2As₂O₃ and NH₄I·2As₂O₃ which allowed for a probable assignment of signals to ammonium cations occupying particular sites in the crystal structures. Thermogravimetry, differential scanning calorimetry and variable-temperature ATR-FTIR spectra have revealed that intercalate {bf Y_{{NH}_{4}Cl}} is dehydrated between 320 and 475 K. Upon cooling or standing in moist air water is re-absorbed. Dehydration leads to significant shortening of the c unit-cell parameter as revealed by powder X-ray diffraction [c = 12.1552 (7) Å at 293 K]. Compound {bf Y_{{NH}_{4}Cl}} decomposes on prolonged heating above 490 K to arsenic(III) oxide and ammonium chloride.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":"79 Pt 3","pages":"207-212"},"PeriodicalIF":1.9,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9582790","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}

{"title":"Proton tautomerism in 5-dimethylaminomethylidene-4-(o-,m-,p-hydroxyphenyl)amino-1,3-thiazol-2(5H)-ones: synthesis, crystal structure and spectroscopic studies.","authors":"Andrii Pyrih,&nbsp;Andrzej Łapiński,&nbsp;Sylwia Zięba,&nbsp;Adam Mizera,&nbsp;Roman Lesyk,&nbsp;Mariusz Jaskolski,&nbsp;Andrzej K Gzella","doi":"10.1107/S2052520623003852","DOIUrl":"https://doi.org/10.1107/S2052520623003852","url":null,"abstract":"<p><p>Three new 5-dimethylaminomethylidene-4-phenylamino-1,3-thiazol-2(5H)-ones with an hydroxyl group in the ortho, meta and para positions on the phenyl ring were synthesized in order to deduce the structural changes occurring on prototropic tautomerism of the amidine system. The existence of all the title compounds solely in the amino tautomeric form has been established in the solid and liquid (dimethyl sulfoxide solution) phases. The title compounds are analyzed from the point of view of the electronic effects and conformational freedom of their molecules. The intermolecular interactions in the crystals and their supramolecular architecture are highlighted.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":"79 Pt 3","pages":"220-232"},"PeriodicalIF":1.9,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9636254","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}