Acta Crystallographica Section B-structural Science最新文献_第2页

Structures from MnX2 and proline: isomorphous racemic compounds and a series of chiral non-isomorphous chain polymers. MnX2和脯氨酸的结构:同形外消旋化合物和一系列手性非同形链聚合物。

IF 1.9 3区化学

Acta Crystallographica Section B-structural Science Pub Date : 2012-12-01 Epub Date: 2012-11-16 DOI: 10.1107/S0108768112043996

Kevin Lamberts, Ulli Englert

引用次数: 12

The polymorphs of ROY: application of a systematic crystal structure prediction technique. ROY的多晶型:系统晶体结构预测技术的应用。

IF 1.9 3区化学

Acta Crystallographica Section B-structural Science Pub Date : 2012-12-01 Epub Date: 2012-11-16 DOI: 10.1107/S0108768112045636

Manolis Vasileiadis, Andrei V Kazantsev, Panagiotis G Karamertzanis, Claire S Adjiman, Constantinos C Pantelides

{"title":"The polymorphs of ROY: application of a systematic crystal structure prediction technique.","authors":"Manolis Vasileiadis, Andrei V Kazantsev, Panagiotis G Karamertzanis, Claire S Adjiman, Constantinos C Pantelides","doi":"10.1107/S0108768112045636","DOIUrl":"https://doi.org/10.1107/S0108768112045636","url":null,"abstract":"We investigate the ability of current ab initio crystal structure prediction techniques to identify the polymorphs of 5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile, also known as ROY because of the red, orange and yellow colours of its polymorphs. We use a methodology combining the generation of a large number of structures based on a computationally inexpensive model using the CrystalPredictor global search algorithm, and the further minimization of the most promising of these structures using the CrystalOptimizer local minimization algorithm which employs an accurate, yet efficiently constructed, model based on isolated-molecule quantum-mechanical calculations. We demonstrate that this approach successfully predicts the seven experimentally resolved structures of ROY as lattice-energy minima, with five of these structures being within the 12 lowest energy structures predicted. Some of the other low-energy structures identified are likely candidates for the still unresolved polymorphs of this molecule. The relative stability of the predicted structures only partially matches that of the experimentally resolved polymorphs. The worst case is that of polymorph ON, whose relative energy with respect to Y is overestimated by 6.65 kJ mol(-1). This highlights the need for further developments in the accuracy of the energy calculations.","PeriodicalId":7107,"journal":{"name":"Acta Crystallographica Section B-structural Science","volume":"68 Pt 6","pages":"677-85"},"PeriodicalIF":1.9,"publicationDate":"2012-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S0108768112045636","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"31061685","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: 50

Comparative structural study of decagonal quasicrystals in the systems Al-Cu-Me (Me = Co, Rh, Ir). Al-Cu-Me (Me = Co, Rh, Ir)体系中十方准晶的比较结构研究。

IF 1.9 3区化学

Acta Crystallographica Section B-structural Science Pub Date : 2012-12-01 Epub Date: 2012-11-16 DOI: 10.1107/S0108768112041134

Pawel Kuczera, Janusz Wolny, Walter Steurer

引用次数: 41

Charge-density distribution in potassium dihydrogen phosphoglycolate--a comparison of phosphate and phosphonate groups. 磷酸乙醇酸二氢钾中的电荷密度分布——磷酸和膦酸基团的比较。

IF 1.9 3区化学

Acta Crystallographica Section B-structural Science Pub Date : 2012-12-01 Epub Date: 2012-10-23 DOI: 10.1107/S0108768112040724

Adrian Mermer, Przemysław Starynowicz

引用次数: 8

Hydrothermal synthesis and crystal structure of novel bis(6-carboxypyridine-2-carboxylato-κ3O2,N,O6)nickel(II) trihydrate, Ni(Hpydc)2·3H2O. 新型双(6-羧基吡啶-2-羧基-κ3O2,N,O6)三水合镍(II) Ni(Hpydc)2·3H2O的水热合成与晶体结构

IF 1.9 3区化学

Acta Crystallographica Section B-structural Science Pub Date : 2012-12-01 Epub Date: 2012-11-16 DOI: 10.1107/S0108768112043972

Sumit Sanotra, Rimpy Gupta, Haq Nawaz Sheikh, Bansi Lal Kalsotra, Vivek K Gupta, Rajnikant

{"title":"Hydrothermal synthesis and crystal structure of novel bis(6-carboxypyridine-2-carboxylato-κ3O2,N,O6)nickel(II) trihydrate, Ni(Hpydc)2·3H2O.","authors":"Sumit Sanotra, Rimpy Gupta, Haq Nawaz Sheikh, Bansi Lal Kalsotra, Vivek K Gupta, Rajnikant","doi":"10.1107/S0108768112043972","DOIUrl":"https://doi.org/10.1107/S0108768112043972","url":null,"abstract":"The synthesis and crystal structure of the compound bis(6-carboxypyridine-2-carboxylato-κ(3)O(2),N,O(6))nickel(II) trihydrate, Ni(Hpydc)(2)·3H(2)O, with a supramolecular network is reported (H(2)pydc is pyridine-2,6-dicarboxylic acid). The compound has been prepared by hydrothermal methods. The crystal structure has been solved by direct methods using single-crystal X-ray diffraction data collected at 293 K and refined by full-matrix least-squares procedures to a final R value of 0.0323 for 2779 observed reflections. The compound has distorted octahedral geometry around the metal centre. The complex contains two identical singly ionized ligand molecules. The nickel(II) is bonded to four O atoms and two N atoms from the tridentate ligand molecules, which are nearly perpendicular to each other. Hydrogen-bonded interactions create a three-dimensional supramolecular porous network. The supramolecular structure accounts for the porous structure of the compound as is evident from the Brunauer, Emmett & Teller (BET) surface area of 80 m(2) g(-1). Thermal degradation of the compound shows that lattice water molecules give stability to the crystal structure.","PeriodicalId":7107,"journal":{"name":"Acta Crystallographica Section B-structural Science","volume":"68 Pt 6","pages":"619-24"},"PeriodicalIF":1.9,"publicationDate":"2012-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S0108768112043972","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"31058421","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

The first report of the crystal structure of non-solvated μ-oxo boron subphthalocyanine and the crystal structures of two solvated forms. 首次报道了非溶剂化μ-氧硼亚酞菁的晶体结构及两种溶剂化形式的晶体结构。

IF 1.9 3区化学

Acta Crystallographica Section B-structural Science Pub Date : 2012-12-01 Epub Date: 2012-11-16 DOI: 10.1107/S0108768112037184

Mabel V Fulford, Alan John Lough, Timothy P Bender

{"title":"The first report of the crystal structure of non-solvated μ-oxo boron subphthalocyanine and the crystal structures of two solvated forms.","authors":"Mabel V Fulford, Alan John Lough, Timothy P Bender","doi":"10.1107/S0108768112037184","DOIUrl":"https://doi.org/10.1107/S0108768112037184","url":null,"abstract":"The first instance of the solvent-free X-ray determined single-crystal structure of the oxygen-bridged boron subphthalocyanine dimer [μ-oxo-(BsubPc)(2), C(48)H(24)B(2)N(12)O] is reported. Single crystals obtained by train sublimation were found to have μ-oxo-(BsubPc)(2) organized into a C2/c space group. The crystal structure obtained by sublimation is of particular interest as it is highly symmetric and also of notably high density when compared with other BsubPc crystals. The acquisition of this crystal structure came about from the direct chemical synthesis of μ-oxo-(BsubPc)(2) followed by a work-up which culminated in obtaining the single crystals by sublimation. Several methods for the direct chemical synthesis of μ-oxo-(BsubPc)(2) were also investigated each using dichlorobenzene as the solvent. On standing, these reaction mixtures produced a crystal of the dichlorobenzene (DCB) solvate of μ-oxo-(BsubPc)(2) [μ-oxo-(BsubPc)(2)·2DCB]. It is also reported that the conversion of bromo-boron subphthalocyanine (Br-BsubPc) to μ-oxo-(BsubPc)(2) happens on train sublimation which resulted in the acquisition of a partially hydrated crystal [μ-oxo-(BsubPc)(2)·0.25H(2)O].","PeriodicalId":7107,"journal":{"name":"Acta Crystallographica Section B-structural Science","volume":"68 Pt 6","pages":"636-45"},"PeriodicalIF":1.9,"publicationDate":"2012-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S0108768112037184","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"31058423","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: 14

Solvatomorphism of 9,9'-[1,3,4-thiadiazole-2,5-diylbis(2,3-thiophendiyl-4,1-phenylene)]bis[9H-carbazole]: isostructurality, modularity and order-disorder theory. 9,9′-[1,3,4-噻二唑-2,5-二基双(2,3-噻吩二基-4,1-苯基)][9h -咔唑]的溶剂异构:同构性、模块化和有序无序理论。

IF 1.9 3区化学

Acta Crystallographica Section B-structural Science Pub Date : 2012-12-01 Epub Date: 2012-10-23 DOI: 10.1107/S0108768112039651

Berthold Stöger, Paul Kautny, Daniel Lumpi, Erich Zobetz, Johannes Fröhlich

{"title":"Solvatomorphism of 9,9'-[1,3,4-thiadiazole-2,5-diylbis(2,3-thiophendiyl-4,1-phenylene)]bis[9H-carbazole]: isostructurality, modularity and order-disorder theory.","authors":"Berthold Stöger, Paul Kautny, Daniel Lumpi, Erich Zobetz, Johannes Fröhlich","doi":"10.1107/S0108768112039651","DOIUrl":"https://doi.org/10.1107/S0108768112039651","url":null,"abstract":"During a systematic investigation of the crystallization behaviour of 9,9'-[1,3,4-thiadiazole-2,5-diylbis(2,3-thiophendiyl-4,1-phenylene)]bis[9H-carbazole] (I), six single crystalline solvates were obtained and characterized by X-ray diffraction at 100 K. The structure of the hemi-2-butanone (MEK) solvate contains two crystallographically independent molecules of (I) related by pseudo-inversion symmetry. The structure is polytypic and composed of non-polar (I) layers and polar solvent layers. It can be described according to an extended order-disorder (OD) theory with relaxed vicinity condition. The observed polytype is of a maximum degree of order (MDO). Layer triples of the second MDO polytype are shown by twinning by inversion. The mono-benzene and mono-toluene solvates are isostructural. Whereas the (I) layers are isostructural to those of the idealized description of the hemi-MEK solvate, the solvent layers are non-polar, resulting in a fully ordered structure. The toluene molecule is ordered, the benzene molecule features disorder. The (I) layers in the sesqui-dioxane and sesqui-benzene solvates are isostructural and unrelated to those in the hemi-MEK, mono-benzene and mono-toluene solvates. The solvent layers are isopointal in both sesqui-solvates, but the stacking differs significantly. The hemi-dideuterodichloromethane (DCM-d(2)) solvate is made up of two kinds of (I) rods, spaced by DCM-d(2) molecules. Rods of one kind are similar to analogous rods in the sesqui-dioxane and the sesqui-benzene solvates, whereas rods of the other kind are only remotely related to rods in the hemi-MEK solvate.","PeriodicalId":7107,"journal":{"name":"Acta Crystallographica Section B-structural Science","volume":"68 Pt 6","pages":"667-76"},"PeriodicalIF":1.9,"publicationDate":"2012-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S0108768112039651","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"31061684","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

Structural transformation of Sb-based high-speed phase-change material. sb基高速相变材料的结构转变。

IF 1.9 3区化学

Acta Crystallographica Section B-structural Science Pub Date : 2012-12-01 Epub Date: 2012-10-23 DOI: 10.1107/S0108768112039961

Toshiyuki Matsunaga, Rie Kojima, Noboru Yamada, Yoshiki Kubota, Kouichi Kifune

{"title":"Structural transformation of Sb-based high-speed phase-change material.","authors":"Toshiyuki Matsunaga, Rie Kojima, Noboru Yamada, Yoshiki Kubota, Kouichi Kifune","doi":"10.1107/S0108768112039961","DOIUrl":"https://doi.org/10.1107/S0108768112039961","url":null,"abstract":"The crystal structure of a phase-change recording material (the compound Ag(3.4)In(3.7)Sb(76.4)Te(16.5)) enclosed in a vacuum capillary tube was investigated at various temperatures in a heating process using a large Debye-Scherrer camera installed in BL02B2 at SPring-8. The amorphous phase of this material turns into a crystalline phase at around 416 K; this crystalline phase has an A7-type structure with atoms of Ag, In, Sb or Te randomly occupying the 6c site in the space group. This structure was maintained up to around 545 K as a single phase, although thermal expansion of the crystal lattice was observed. However, above this temperature, phase separation into AgInTe(2) and Sb-Te transpired. The first fragment, AgInTe(2), reliably maintained its crystal structure up to the melting temperature. On the other hand, the atomic configuration of the Sb-Te gradually varied with increasing temperature. This gradual structural transformation can be described as a continuous growth of the modulation period γ.","PeriodicalId":7107,"journal":{"name":"Acta Crystallographica Section B-structural Science","volume":"68 Pt 6","pages":"559-70"},"PeriodicalIF":1.9,"publicationDate":"2012-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S0108768112039961","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"31060131","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: 8

Dinuclear oxofluorometallates as a new structural type of d(0) transition metal oxofluoride compound. 双核氟金属氧化物是一种新型结构的d(0)过渡金属氟化氧化合物。

IF 1.9 3区化学

Acta Crystallographica Section B-structural Science Pub Date : 2012-12-01 Epub Date: 2012-11-16 DOI: 10.1107/S0108768112042577

Anatoly A Udovenko, Natalia M Laptash

引用次数: 6

Mode-crystallography analysis and magnetic structures of SrLnFeRuO6 (Ln = La, Pr, Nd) disordered perovskites. SrLnFeRuO6 (Ln = La, Pr, Nd)无序钙钛矿的模式晶体学分析和磁性结构。

IF 1.9 3区化学

Acta Crystallographica Section B-structural Science Pub Date : 2012-12-01 Epub Date: 2012-11-16 DOI: 10.1107/S0108768112044217

E Iturbe-Zabalo, O Fabelo, M Gateshki, J M Igartua

{"title":"Mode-crystallography analysis and magnetic structures of SrLnFeRuO6 (Ln = La, Pr, Nd) disordered perovskites.","authors":"E Iturbe-Zabalo, O Fabelo, M Gateshki, J M Igartua","doi":"10.1107/S0108768112044217","DOIUrl":"https://doi.org/10.1107/S0108768112044217","url":null,"abstract":"The crystal and magnetic structures of SrLnFeRuO(6) (Ln = La, Pr, Nd) double perovskites have been investigated. All compounds crystallize with an orthorhombic Pbnm structure at room temperature. These materials show complete chemical disorder of Fe and Ru cations for all compounds. The distortion of the structure, relative to the ideal cubic perovskite, has been decomposed into distortion modes. It has been found that the primary modes of the distortion are octahedral tilting modes: R(4)(+) and M(3)(+). The crystal structure of SrPrFeRuO(6) has been studied from room temperature up to 1200 K by neutron powder diffraction. There is a structural phase transition from orthorhombic (space group Pbnm) to trigonal (space group R3c) at T = 1075 K. According to group theory no second-order transition is possible between these symmetries. Magnetic ordering for all the compounds is described by the magnetic propagation vector (0,0,0). SrPrFeRuO(6) shows ferrimagnetic order below ca 475 K, while SrLaFeRuO(6) (below ca 450 K) and SrNdFeRuO(6) (below ca 430 K) exhibit canted-antiferromagnetic order. The magnetic moments at low temperatures are m(Fe/Ru) = 1.88 (3)μ(B) for SrLaFeRuO(6) (2 K), m(Pr) = 0.46 (4)μ(B) and m(Fe/Ru) = 2.24μ(B) for SrPrFeRuO(6) (2 K), and m(Fe/Ru) = 1.92μ(B) for SrNdFeRuO(6) (10 K).","PeriodicalId":7107,"journal":{"name":"Acta Crystallographica Section B-structural Science","volume":"68 Pt 6","pages":"590-601"},"PeriodicalIF":1.9,"publicationDate":"2012-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S0108768112044217","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"31058418","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