Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry最新文献_第7页

Weak intermolecular hydrogen and halogen interactions in an isomorphous halogen series of pseudoterpyridine ZnII complexes 伪三联吡啶- ni络合物中同形卤素系的弱分子间氢-卤素相互作用

Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry Pub Date : 2013-02-01 DOI: 10.1107/S2052519212050439

F. Dumitru, Y. Legrand, M. Barboiu, Arie Lee

{"title":"Weak intermolecular hydrogen and halogen interactions in an isomorphous halogen series of pseudoterpyridine ZnII complexes","authors":"F. Dumitru, Y. Legrand, M. Barboiu, Arie Lee","doi":"10.1107/S2052519212050439","DOIUrl":"https://doi.org/10.1107/S2052519212050439","url":null,"abstract":"The synthesis and characterization of a series of halogen-substituted pseudoterpyridine ZnII homoleptic mononuclear complexes, based on ligands L11–L44 [2,6-pyridinedicarboxaldehydebis(p-R-phenylimines), R = F, Cl, Br, I] are reported. Neither of the structures contain relatively strong classical hydrogen bonds (OH⋯O, NH⋯O, OH⋯N, NH⋯N) and the structure packing is thus determined by a subtle interplay of weaker interactions. Isostructurality of the four halogen analogues is very rare, and in this study —Br, —Cl and —F are found to be isostructural in different degrees, whereas —I is not. Interestingly, although it is closely isostructural to the —Cl and —Br compounds, the F analogue is shown not to form F⋯O bonds, while the Cl and the Br analogues do form Hal⋯O bonds. This raises an important question on the role of Hal⋯O bonds in the structuration of the crystal packing, particularly the stabilization effect. Similarly, while the CH⋯Hal interaction seems to give one-dimensional cohesion in the —Cl and —Br analogues, this feature is absent in the —F analogue, despite its close isostructurality. CH⋯O interactions appear to dominate to a first degree the cohesion between the anionic trifluoromethanesulfonate network and the cationic Zn-pyridinedicarboxaldehydebis(p-R-phenylimines) network. The analysis of these interactions is corroborated by reduced density gradient calculations based on promolecular densities.","PeriodicalId":6887,"journal":{"name":"Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry","volume":"45 1","pages":"43-54"},"PeriodicalIF":0.0,"publicationDate":"2013-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75582368","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: 7

Notion of ‘Packets' in the Theory of OD Structures of M > 1 Kinds of Layers. Examples: Kaolinites and MoS2 M > 1种层OD结构理论中“包”的概念。例子:高岭石和二硫化钼

Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry Pub Date : 2010-09-20 DOI: 10.1111/J.1600-5740.1974.TB00014.X

S. D̂uroviĉ

引用次数: 2

Crystalline Molecular Complexes and Compounds. Vol. 1 and 2. By F. H. Herbstein. Pp. xxviii + 1273. Oxford: Oxford University Press, 2005. Price (hardback) GBP 125.00. ISBN 0-19-852660-1.

Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry Pub Date : 2006-04-01 DOI: 10.1107/S0108768106006604

C. Lehmann

引用次数: 0

Zeolite Rho Loaded with Methylamines. III. Trimethylamine Loadings 沸石Rho装载甲胺。3三甲胺载荷

Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry Pub Date : 1997-06-01 DOI: 10.1107/S0108768196012529

C. Weidenthaler, R. Fischer, L. Abrams, A. Hewat

{"title":"Zeolite Rho Loaded with Methylamines. III. Trimethylamine Loadings","authors":"C. Weidenthaler, R. Fischer, L. Abrams, A. Hewat","doi":"10.1107/S0108768196012529","DOIUrl":"https://doi.org/10.1107/S0108768196012529","url":null,"abstract":"Samples of two differently prepared zeolite rho loaded with different amounts of dimethylamine (DMA) were studied in their hydrated forms by X-ray diffraction. Both zeolites are partially dealuminated, as indicated by nonframework A1 which is assumed to be Al2O3 or AlOOH. Series I was prepared from dry-calcined NHn-rho at 873 K, series II from steam-calcined NHn-rho at 773 K. The samples were loaded with different amounts of DMA. Rietveld refinements yielded the following results for series I: (1) H3.8(H-DMA)5Cs0.2Al9Si39O96.Al2O3.21H2O, X-ray data collection at room temperature, Imoverline 3m, a = 15.0590 (2) A, Rwp = 0.089; (2) (H-DMA)8.8Cs0.2Al9Si39O96.Al2O3.18H2O, X-ray data collection at room temperature, Imoverline 3m, a = 15.0680 (2) A, Rwp = 0.091. Series II: (3) H0.3(H-DMA)5Cs0.7Al6Si42O96.2.5Al2O3.24H2O, X-ray data collection at room temperature, Imoverline 3m, a = 15.0596 (2) A, Rwp = 0.120. DMA resides on the center axis through the alpha-cage with the N atoms pointing to the single eight-ring and the two methyl groups oriented towards the center of the alpha-cage.","PeriodicalId":6887,"journal":{"name":"Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry","volume":"30 1","pages":"429-439"},"PeriodicalIF":0.0,"publicationDate":"1997-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75900087","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: 3

Metallomesogens - synthesis, properties and applications edited by J. L. Serrano 金属合成-合成，性质和应用编辑j.l. Serrano

Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry Pub Date : 1997-04-01 DOI: 10.1107/S0108768197099680

P. Maitlis

引用次数: 0

Experimental and theoretical determination of electronic properties in l-dopa 左旋多巴电子性质的实验和理论测定

Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry Pub Date : 1995-06-01 DOI: 10.1107/S0108768194011407

S. T. Howard, M. Hursthouse, C. Lehmann, E. A. Poyner

{"title":"Experimental and theoretical determination of electronic properties in l-dopa","authors":"S. T. Howard, M. Hursthouse, C. Lehmann, E. A. Poyner","doi":"10.1107/S0108768194011407","DOIUrl":"https://doi.org/10.1107/S0108768194011407","url":null,"abstract":"(2S)-3-(3',4'-Dihydroxyphenyl)alanine (L-dopa), C 9 H 11 NO 4 , M r =197.19, monoclinic, P2 1 , a=13.619(6), b = 5.232(2), c = 6.062 (3) A, β = 97.56 (4)°, V = 428.191A 3 , Z = 2, D x = 1.529 g cm -3 , D m = 1.515 g cm -3 (T = 293 K), λ(MoKα) = 0.71069 A, μ = 1.2 cm- 1 , F(000) = 208, T=173K, R(F) = 0.017 for 4208 reflections with sin θ/λ < 1.078 A- 1 . The electron distribution has been determined by multipole refinement with the Hansen/Coppens aspherical scattering factor expansion, including multipole terms up to octopoles for C, N and O and up to dipoles for H. The molecular dipole moment was determined as 12(2)D, within an e.s.d. of the ab initio value reported here of 11 D. The bond critical-point properties of the total electron density were determined, giving negative values for ⊇ 2 ρ c consistent with covalent bonds, and are in fair agreement with the ab initio results. An analysis of the hydrogen-bond critical points gave small positive ⊇ 2 ρ values, consistent with ionic, closed-shell interactions between the participating atoms. A set of theoretical structure factors was generated from the ab initio charge distribution and subjected to multipole refinement, to enable a more detailed comparison with experiment.","PeriodicalId":6887,"journal":{"name":"Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry","volume":"126 1","pages":"328-337"},"PeriodicalIF":0.0,"publicationDate":"1995-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77810444","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: 29

Structure refinement of the iron–aluminium phase with the approximate composition Fe2Al5 铁铝相的结构细化，组成近似为Fe2Al5

Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry Pub Date : 1994-06-01 DOI: 10.1107/S0108768193013989

U. Burkhardt, Y. Grin, M. Ellner, K. Peters

引用次数: 146

Oxalic acid dihydrate - an accurate low-temperature structural study using high-resolution neutron powder diffraction 二水合草酸-使用高分辨率中子粉末衍射的精确低温结构研究

Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry Pub Date : 1994-06-01 DOI: 10.1107/S0108768193011656

A. Lehmann, P. Luger, C. Lehmann, R. Ibberson

引用次数: 13

Structure of Monoclinic Papain at 1.60 Angstroms Resolution 单斜斜木瓜蛋白酶在1.60埃分辨率下的结构

Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry Pub Date : 1994-01-31 DOI: 10.2210/PDB1PPN/PDB

R. Pickersgill, G. Harris, E. Garman

引用次数: 16

trans influence on bond distances. Structures of trans-diiodobis(tetrahydrothiophene)palladium(II) and trans-diiodobis(tetrahydrothiophene)platinum(II) 反式对键距的影响。反式二碘双(四氢噻吩)钯(II)和反式二碘双(四氢噻吩)铂(II)的结构

Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry Pub Date : 1990-12-01 DOI: 10.1107/S010876819000622X

Å. Oskarsson, B. Norén, C. Svensson, L. I. Elding

{"title":"trans influence on bond distances. Structures of trans-diiodobis(tetrahydrothiophene)palladium(II) and trans-diiodobis(tetrahydrothiophene)platinum(II)","authors":"Å. Oskarsson, B. Norén, C. Svensson, L. I. Elding","doi":"10.1107/S010876819000622X","DOIUrl":"https://doi.org/10.1107/S010876819000622X","url":null,"abstract":"Crystals of trans-diiodobis(tetrahydrothiophene)-palladium(II) and trans-diiodobis(tetrahydrothiophene)platinum(II) were prepared by dissolving the appropriate metal iodide in tetrahydrothiophene at 353 K and cooling to room temperature. Crystal data at room temperature (Mo K-alpha, lambda = 0.7107-angstrom) are: [PdI2(C4H8S)2], M(r) = 536.54, triclinic, P1BAR, a = 8.4920 (8), b = 8.8248 (1), c = 9.4580 (11) angstrom, alpha = 97.595 (9), beta = 91.963 (9), gamma = 99.482 (9)-degrees, V = 691.8 (1) angstrom-3, Z = 2, D(x) = 2.576 Mg m-3, mu = 5.997 mm-1, F(000) = 496, R = 0.028 for 2090 unique reflections with I > 3-sigma-(I); [PtI2(C4H8S)2], M(r) = 625.24, triclinic, P1BAR, a = 7.889 (2), b = 8.676 (1), c = 10.616 (2) angstrom, alpha = 103.75 (1), beta = 90.36 (1), gamma = 94.70 (2)-degrees, V = 703.2 (2) angstrom-3, Z = 2, D(x) = 2.953 Mg m-3, mu = 14.67 mm-1, F(000) = 560, R = 0.024 for 3988 reflections with I > 3-sigma-(I). Both compounds consist of van-der-Waals-packed mononuclear trans-[MI2(C4H8S)2] complexes. There are two centrosymmetric metal complexes in the asymmetric unit of the Pt compound but only one pseudoplanar complex in the Pd compound. The acceptor-donor distances are Pd-I 2.603 (1), 2.625 (1); Pd-S 2.316 (2), 2.329 (2); Pt-I 2.606 (1), 2.616 (1); and Pt-S 2.309 (1), 2.310 (1) angstrom. A literature survey of compounds in which ligand-I or -S (in thioethers) atoms are trans to themselves shows average M-I and M-S distances of Pd-I 2.605 (20), Pd-S 2.324 (15), Pt-I 2.609 (9) and Pt-S 2.313 (13) angstrom. The spread of the M-I and M-S distances is significantly increased if complexes are included where I or S are not trans to themselves, indicating that for some donor atoms the trans influence dominates over other factors such as the cis influence and packing forces. (Less)","PeriodicalId":6887,"journal":{"name":"Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry","volume":"1 1","pages":"748-752"},"PeriodicalIF":0.0,"publicationDate":"1990-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78163161","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: 14