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A time-resolved powder diffraction study of in-situ photodimerization kinetics of 9-methylanthracene using a CCD area detector and parametric Rietveld refinement. 用CCD面积检测器和参数Rietveld精化研究9-甲基蒽原位光二聚化动力学的时间分辨粉末衍射。
IF 1.9 3区 化学
Acta Crystallographica Section B-structural Science Pub Date : 2012-08-01 Epub Date: 2012-07-17 DOI: 10.1107/S0108768112027450
Ahmed F Mabied, Melanie Müller, Robert E Dinnebier, Shunsuke Nozawa, Manabu Hoshino, Ayana Tomita, Tokushi Sato, Shin-ichi Adachi
{"title":"A time-resolved powder diffraction study of in-situ photodimerization kinetics of 9-methylanthracene using a CCD area detector and parametric Rietveld refinement.","authors":"Ahmed F Mabied,&nbsp;Melanie Müller,&nbsp;Robert E Dinnebier,&nbsp;Shunsuke Nozawa,&nbsp;Manabu Hoshino,&nbsp;Ayana Tomita,&nbsp;Tokushi Sato,&nbsp;Shin-ichi Adachi","doi":"10.1107/S0108768112027450","DOIUrl":"https://doi.org/10.1107/S0108768112027450","url":null,"abstract":"<p><p>The [4π + 4π] photodimerization process of the 9-substituted anthracene derivative crystalline 9-methylanthracene (9-MA) was investigated using time-resolved X-ray powder diffraction. The study was carried out in-situ using a CCD area detector. Sequential and parametric Rietveld refinement was applied for quantitative phase analysis. The results of traditional sequential Rietveld refinement showed that the evolution of the dimerization process can be described using the Johnson-Mehl-Avrami-Kolmogorov (JMAK) model. The parameters of the JMAK equation were obtained successfully by parametric Rietveld refinement and suggest that the reaction follows heterogeneous nucleation and one-dimensional growth with a decreasing nucleation rate.</p>","PeriodicalId":7107,"journal":{"name":"Acta Crystallographica Section B-structural Science","volume":"68 Pt 4","pages":"424-30"},"PeriodicalIF":1.9,"publicationDate":"2012-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S0108768112027450","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"30773344","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: 18
Synthesis, structure and spectroscopic properties of a novel compound bis(benzylamino)silver(I) benzylcarbamate. 一种新型化合物双(苄基氨基)银(I)苯氨基甲酸酯的合成、结构和光谱性质。
IF 1.9 3区 化学
Acta Crystallographica Section B-structural Science Pub Date : 2012-08-01 Epub Date: 2012-07-17 DOI: 10.1107/S0108768112030212
Jianguo Liu, Xiaoyan Zeng, Hua Li
{"title":"Synthesis, structure and spectroscopic properties of a novel compound bis(benzylamino)silver(I) benzylcarbamate.","authors":"Jianguo Liu,&nbsp;Xiaoyan Zeng,&nbsp;Hua Li","doi":"10.1107/S0108768112030212","DOIUrl":"https://doi.org/10.1107/S0108768112030212","url":null,"abstract":"<p><p>A novel silver-containing compound, bis(benzylamino)silver(I) benzylcarbamate, with an unusual molecular structure is easily synthesized by the reaction of benzylammonium benzylcarbamate and silver oxide. It crystallizes in the triclinic crystal system with the space group P ̅1 with a = 5.2006 (5), b = 14.6298 (15), c = 14.7246 (15) Å, α = 68.729 (2), β = 83.507 (2), γ = 85.412 (2)° and Z = 2. In the crystal, one Ag atom coordinates with the two amino groups in two benzylamine molecules, and there are no silver-silver and silver-oxygen interactions. The carboxylate groups take part in balancing the electric charge and forming hydrogen bonds. Both the compound and the starting material benzylammonium benzylcarbamate exhibit room-temperature solid-state emissions with the peaks at 300 and 406 nm, respectively.</p>","PeriodicalId":7107,"journal":{"name":"Acta Crystallographica Section B-structural Science","volume":"68 Pt 4","pages":"401-6"},"PeriodicalIF":1.9,"publicationDate":"2012-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S0108768112030212","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"30773341","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
Structure refinement and superspace description of the system Bi(2(n + 2))Mo(n)O(6(n + 1)) (n = 3, 4, 5 and 6). 系统Bi(2(n + 2))Mo(n)O(6(n + 1)) (n = 3,4,5和6)的结构精化和超空间描述。
IF 1.9 3区 化学
Acta Crystallographica Section B-structural Science Pub Date : 2012-08-01 Epub Date: 2012-06-28 DOI: 10.1107/S0108768112017478
P J Bereciartua, F J Zuñiga, J M Perez-Mato, V Petříček, E Vila, A Castro, J Rodríguez-Carvajal, S Doyle
{"title":"Structure refinement and superspace description of the system Bi(2(n + 2))Mo(n)O(6(n + 1)) (n = 3, 4, 5 and 6).","authors":"P J Bereciartua,&nbsp;F J Zuñiga,&nbsp;J M Perez-Mato,&nbsp;V Petříček,&nbsp;E Vila,&nbsp;A Castro,&nbsp;J Rodríguez-Carvajal,&nbsp;S Doyle","doi":"10.1107/S0108768112017478","DOIUrl":"https://doi.org/10.1107/S0108768112017478","url":null,"abstract":"<p><p>The system Bi(2(n + 2))Mo(n)O(6(n + 1)) is described within the superspace formalism. Two superspace models are proposed for the different members of this family, depending on the parity of the parameter n. The superspace model for the odd members is constructed through the embedding of the cationic distribution of the member with n = 3, and the modification of a superspace model previously proposed for the compound Bi(2)MoO(6). However, this model cannot be applied to the even members of the family. Performing the appropriate transformations, a suitable superspace model for the even members is obtained. The atomic structure of the different compounds of the family have been refined through the Rietveld method combining synchrotron X-ray and neutron powder diffraction data.</p>","PeriodicalId":7107,"journal":{"name":"Acta Crystallographica Section B-structural Science","volume":"68 Pt 4","pages":"323-40"},"PeriodicalIF":1.9,"publicationDate":"2012-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S0108768112017478","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"30773396","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: 4
The natural tiling approach to cation conductivity in KAlO2 polymorphs. KAlO2多晶中阳离子电导率的自然平铺方法。
IF 1.9 3区 化学
Acta Crystallographica Section B-structural Science Pub Date : 2012-08-01 Epub Date: 2012-07-17 DOI: 10.1107/S0108768112027462
Vladimir I Voronin, Georgi Sh Shekhtman, Vladislav A Blatov
{"title":"The natural tiling approach to cation conductivity in KAlO2 polymorphs.","authors":"Vladimir I Voronin,&nbsp;Georgi Sh Shekhtman,&nbsp;Vladislav A Blatov","doi":"10.1107/S0108768112027462","DOIUrl":"https://doi.org/10.1107/S0108768112027462","url":null,"abstract":"<p><p>A detailed analysis of correlations between structural features and cation conductivity is performed for KAlO(2) polymorphs in a wide temperature range of 300-1023 K. To explore the migration maps of K(+) cations we have used neutron diffraction data for low- and high-temperature KAlO(2) polymorphs and applied for the first time a novel algorithm based on the natural tiling concept and implemented it into the program package TOPOS. Five independent elementary channels for the K(+) cation migration have been revealed whose cross-sections were found to be essentially different in the low-temperature form, indicating a high anisotropy of the cation conductivity. During the transition to the cubic high-temperature phase all five channels become equivalent with sharply increased cross-sections that account for the jump-like increase of the cation conductivity and gives rise to its three-dimensional character.</p>","PeriodicalId":7107,"journal":{"name":"Acta Crystallographica Section B-structural Science","volume":"68 Pt 4","pages":"356-63"},"PeriodicalIF":1.9,"publicationDate":"2012-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S0108768112027462","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"30773398","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: 16
Unified (3 + 1)-dimensional superspace description of the 2212-type stair-like [Bi2Sr3Fe2O9]m[Bi4Sr6Fe2O16] family of compounds. 2212型阶梯状[Bi2Sr3Fe2O9]m[Bi4Sr6Fe2O16]化合物族的统一(3 + 1)维超空间描述。
IF 1.9 3区 化学
Acta Crystallographica Section B-structural Science Pub Date : 2012-08-01 Epub Date: 2012-06-28 DOI: 10.1107/S0108768112018095
Luis Elcoro, Olivier Pérez, J M Perez-Mato, Václav Petříček
{"title":"Unified (3 + 1)-dimensional superspace description of the 2212-type stair-like [Bi2Sr3Fe2O9]m[Bi4Sr6Fe2O16] family of compounds.","authors":"Luis Elcoro,&nbsp;Olivier Pérez,&nbsp;J M Perez-Mato,&nbsp;Václav Petříček","doi":"10.1107/S0108768112018095","DOIUrl":"https://doi.org/10.1107/S0108768112018095","url":null,"abstract":"<p><p>The (3 + 1)-dimensional superspace approach is applied to describe and refine a series of sheared compounds related to layered high T(c) superconducting oxides. Two commensurate members (m = 4, 5) of the 2212 stair-like [Bi(2)Sr(3)Fe(2)O(9)](m)[Bi(4)Sr(6)Fe(2)O(16)] family of compounds, previously studied using single-crystal diffraction data, are analyzed. A common average unit cell has been identified and a composition-dependent modulation wavevector is proposed. The model is built using only three independent atomic domains, one for the metal atoms and two for the O atoms. The three Sr, Bi and Fe species are described using close-connected crenel-like functions forming a continuous atomic domain along the internal space. The two oxygen domains are represented by crenel functions and the displacive modulation functions are built up by Legendre polynomials recently implemented in the program JANA2006. Surprisingly, the results of the refinements show a striking similarity of the displacive modulations for the two compounds analyzed, indicating that a unique model can be used to describe the correlations between the atomic displacements of the 2212 stair-like series. This final model is then applied to predict the structure of new members of the family.</p>","PeriodicalId":7107,"journal":{"name":"Acta Crystallographica Section B-structural Science","volume":"68 Pt 4","pages":"341-55"},"PeriodicalIF":1.9,"publicationDate":"2012-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S0108768112018095","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"30773397","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: 4
On the charge transfer between conventional cations: the structures of ternary oxides and chalcogenides of alkali metals. 传统阳离子间的电荷转移:三元氧化物和碱金属硫族化合物的结构。
IF 1.9 3区 化学
Acta Crystallographica Section B-structural Science Pub Date : 2012-08-01 Epub Date: 2012-06-28 DOI: 10.1107/S0108768112021234
Angel Vegas
{"title":"On the charge transfer between conventional cations: the structures of ternary oxides and chalcogenides of alkali metals.","authors":"Angel Vegas","doi":"10.1107/S0108768112021234","DOIUrl":"https://doi.org/10.1107/S0108768112021234","url":null,"abstract":"<p><p>The structures of ternary oxides and chalcogenides of alkali metals are dissected in light of the extended Zintl-Klemm concept. This model, which has been successfully extended to other compounds different to the Zintl phases, assumes that crystal structures can be better understood if the cation substructures are contemplated as Zintl polyanions. This implies the occurrence of charge transfer between cations, even if they are of the same kind. In this article, the charge transfer between cations is even more illustrative because the two alkali atoms have different electronegativity, so that the less electropositive alkali metal and the O/S atom always form skeletons characteristic of the group 14 elements. Thus, partial structures of the zincblende-, wurtzite-, PbO- and SrAl(2)-type are found in the oxides/sulfides. In this work, such an interpretation of the structures remains at a topological level. The analysis also shows that this interpretation is complementary to the model developed by Andersson and Hyde which contemplates the structures as the intergrowth of structural slabs of more simple compounds.</p>","PeriodicalId":7107,"journal":{"name":"Acta Crystallographica Section B-structural Science","volume":"68 Pt 4","pages":"364-77"},"PeriodicalIF":1.9,"publicationDate":"2012-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S0108768112021234","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"30773338","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: 2
42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation. 酪胺的42种盐形态:结构比较和水合物形成的发生。
IF 1.9 3区 化学
Acta Crystallographica Section B-structural Science Pub Date : 2012-08-01 Epub Date: 2012-07-17 DOI: 10.1107/S0108768112026456
Naomi E B Briggs, Alan R Kennedy, Catriona A Morrison
{"title":"42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation.","authors":"Naomi E B Briggs,&nbsp;Alan R Kennedy,&nbsp;Catriona A Morrison","doi":"10.1107/S0108768112026456","DOIUrl":"https://doi.org/10.1107/S0108768112026456","url":null,"abstract":"<p><p>The single-crystal diffraction structures of 38 salt forms of the base tyramine (4-hydroxyphenethylamine) are reported for the first time. Together with literature examples, these structures are discussed with respect to cation conformation, cation packing, hydrogen bonding and hydrate formation. It is found that isostructural cation packing can occur even with structurally different anions, with different hydration states and with different hydrogen bonding. Hydrate formation is found to be more likely both (i) when there is an increase in the total number of potential hydrogen bond acceptor and donor atoms; and (ii) when the ratio of potential hydrogen bond donor to acceptor atoms is low.</p>","PeriodicalId":7107,"journal":{"name":"Acta Crystallographica Section B-structural Science","volume":"68 Pt 4","pages":"453-64"},"PeriodicalIF":1.9,"publicationDate":"2012-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S0108768112026456","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"30773898","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: 13
Exact solution of the bond-valence sum rule for a set of coordination shells. 一组配位壳层键价和规则的精确解。
IF 1.9 3区 化学
Acta Crystallographica Section B-structural Science Pub Date : 2012-06-01 Epub Date: 2012-05-17 DOI: 10.1107/S0108768112020289
Vasyl Sidey
{"title":"Exact solution of the bond-valence sum rule for a set of coordination shells.","authors":"Vasyl Sidey","doi":"10.1107/S0108768112020289","DOIUrl":"https://doi.org/10.1107/S0108768112020289","url":null,"abstract":"<p><p>The calculation scheme for determining the bond-valence parameters (r(0) and b) resulting in the exact solution of the bond-valence sum rule for a given set of coordination shells is presented.</p>","PeriodicalId":7107,"journal":{"name":"Acta Crystallographica Section B-structural Science","volume":"68 Pt 3","pages":"318-20"},"PeriodicalIF":1.9,"publicationDate":"2012-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S0108768112020289","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"30630830","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: 2
Low-temperature phase transition in glycine-glutaric acid co-crystals studied by single-crystal X-ray diffraction, Raman spectroscopy and differential scanning calorimetry. 用单晶x射线衍射、拉曼光谱和差示扫描量热法研究了甘氨酸-戊二酸共晶的低温相变。
IF 1.9 3区 化学
Acta Crystallographica Section B-structural Science Pub Date : 2012-06-01 Epub Date: 2012-05-17 DOI: 10.1107/S0108768112015972
Boris A Zakharov, Evgeniy A Losev, Boris A Kolesov, Valeri A Drebushchak, Elena V Boldyreva
{"title":"Low-temperature phase transition in glycine-glutaric acid co-crystals studied by single-crystal X-ray diffraction, Raman spectroscopy and differential scanning calorimetry.","authors":"Boris A Zakharov,&nbsp;Evgeniy A Losev,&nbsp;Boris A Kolesov,&nbsp;Valeri A Drebushchak,&nbsp;Elena V Boldyreva","doi":"10.1107/S0108768112015972","DOIUrl":"https://doi.org/10.1107/S0108768112015972","url":null,"abstract":"<p><p>The occurrence of a first-order reversible phase transition in glycine-glutaric acid co-crystals at 220-230 K has been confirmed by three different techniques - single-crystal X-ray diffraction, polarized Raman spectroscopy and differential scanning calorimetry. The most interesting feature of this phase transition is that every second glutaric acid molecule changes its conformation, and this fact results in the space-group symmetry change from P2(1)/c to P1. The topology of the hydrogen-bonded motifs remains almost the same and hydrogen bonds do not switch to other atoms, although the hydrogen bond lengths do change and some of the bonds become inequivalent.</p>","PeriodicalId":7107,"journal":{"name":"Acta Crystallographica Section B-structural Science","volume":"68 Pt 3","pages":"287-96"},"PeriodicalIF":1.9,"publicationDate":"2012-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S0108768112015972","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"30630826","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: 21
Symmetriebeziehungen zwischen verwandten Kristallstrukturen. Anwendungen der kristallographischen Gruppentheorie in der Kristallchemie unter Verwendung von Textvorlagen von Hans Wondratschek und Hartmut Bärnighausen. Von Ulrich Müller. Pp. 368. Wiesbaden: Vieweg + Teubner Verlag, 2012. Price (paperb 相关水晶结构之间的对称关系。应用水晶同体理论在结晶化学中Ulrich mullerPp工作. 368 .2012年薇德老出版社Price (paperb
IF 1.9 3区 化学
Acta Crystallographica Section B-structural Science Pub Date : 2012-06-01 DOI: 10.1107/S0108768112018551
P. Paufler
{"title":"Symmetriebeziehungen zwischen verwandten Kristallstrukturen. Anwendungen der kristallographischen Gruppentheorie in der Kristallchemie unter Verwendung von Textvorlagen von Hans Wondratschek und Hartmut Bärnighausen. Von Ulrich Müller. Pp. 368. Wiesbaden: Vieweg + Teubner Verlag, 2012. Price (paperb","authors":"P. Paufler","doi":"10.1107/S0108768112018551","DOIUrl":"https://doi.org/10.1107/S0108768112018551","url":null,"abstract":"","PeriodicalId":7107,"journal":{"name":"Acta Crystallographica Section B-structural Science","volume":"125 1","pages":"321-321"},"PeriodicalIF":1.9,"publicationDate":"2012-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76401048","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: 5
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