Acta Crystallographica最新文献

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Structure of Isoquinolinium Nitrate and a Redetermination of the Corresponding Chloride 硝酸异喹啉的结构及相应氯的再测定
Acta Crystallographica Pub Date : 1987-09-15 DOI: 10.1107/S0108270187090048
D. Schwarzenbach, J. Daly, A. Pinkerton
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引用次数: 0
Origin-Defining Restraints in Polar Space Groups 极空间群中起源定义约束
Acta Crystallographica Pub Date : 1987-08-12 DOI: 10.1107/S0108767387077766
D. Schwarzenbach, H. Flack
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引用次数: 0
Report on the Work of the Subcommittee on Statistical Descriptors 统计描述词小组委员会的工作报告
Acta Crystallographica Pub Date : 1987-08-12 DOI: 10.1107/S0108767387077948
D. Schwarzenbach
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引用次数: 1
Rigid-Link Constraints and Rigid-Body Molecules 刚性连杆约束和刚体分子
Acta Crystallographica Pub Date : 1987-03-01 DOI: 10.1107/S0108767387099525
D. Schwarzenbach, J. Didisheim
{"title":"Rigid-Link Constraints and Rigid-Body Molecules","authors":"D. Schwarzenbach, J. Didisheim","doi":"10.1107/S0108767387099525","DOIUrl":"https://doi.org/10.1107/S0108767387099525","url":null,"abstract":"The rigid-bond condition for harmonic thermal parameters states that the difference of the mean-square displacements of atoms A and B along the covalent bond A-B is negligible. In this paper, the corresponding condition for non-bonded intramolecular distances is called a rigid link. Rigid-body motion according to the TLS formalism requires all intramolecular links to be rigid. Conversely, a cornpiece set of rigid links is not necessarily equivalent to rigid-body motion. An algorithm is presented for the determination of the maximum number QN of independent rigid links of an N-atom molecule. In general for site symmetry 1, QN = N-1 for linear and 3N-6 for planar molecules. For three-dimensional molecules, QN = N(N - 1)/2, N ≤ 8 and 6N-20, N ≥ 8. For particular geometries, QN may be smaller. For many molecules, QN rigid links are equivalent to rigid-body motion. Notable exceptions are most linear and planar molecules, and all molecules with six or seven atoms. Higher site symmetries reduce and often eliminate these differences between rigid links and rigid-body motion. The use of rigid-link restraints in crystallographic least squares is recommended. They provide a computationally simple means of relaxing the constraints imposed on the displacement parameters by the TLS model for any molecular site symmetry.","PeriodicalId":7001,"journal":{"name":"Acta Crystallographica","volume":"68 1","pages":"226-232"},"PeriodicalIF":0.0,"publicationDate":"1987-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77198257","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: 8
Room Temperature Phase of n-Decylammonium Chloride 正十二烷基氯化铵的室温相
Acta Crystallographica Pub Date : 1986-08-15 DOI: 10.1107/S0108270186093411
K. Schenk, G. Chapuis
{"title":"Room Temperature Phase of n-Decylammonium Chloride","authors":"K. Schenk, G. Chapuis","doi":"10.1107/S0108270186093411","DOIUrl":"https://doi.org/10.1107/S0108270186093411","url":null,"abstract":"Cristallisation dans le systeme monoclinique, groupe P2 1 et affinement jusqu'a R=0,032. Le caractere amphiphile de l'ion provoque la cristallisation en couches","PeriodicalId":7001,"journal":{"name":"Acta Crystallographica","volume":"41 1","pages":"1076-1078"},"PeriodicalIF":0.0,"publicationDate":"1986-08-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86823114","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: 8
Solving Crystal Structures Using Several Wavelengths from Conventional Sources. Anomalous Scattering by Holmium 利用传统光源的几个波长来求解晶体结构。钬的反常散射
Acta Crystallographica Pub Date : 1985-05-01 DOI: 10.1107/S0108767385000575
G. Chapuis, D. H. Templeton, L. K. Templeton
{"title":"Solving Crystal Structures Using Several Wavelengths from Conventional Sources. Anomalous Scattering by Holmium","authors":"G. Chapuis, D. H. Templeton, L. K. Templeton","doi":"10.1107/S0108767385000575","DOIUrl":"https://doi.org/10.1107/S0108767385000575","url":null,"abstract":"The anomalous scattering terms for trivalent holmium are measured for Cu Kα1, Kα2 and Kβ radiation in diffraction experiments with a crystal of HoNa(edta).8H2O. Intensities at these wavelengths and at Mo Kα are used to calculate amplitudes and the phase difference for the waves scattered by holmium and by the rest of the structure to test the multiple-wavelength method of diffraction phase determination. Relative phases are determined with a mean accuracy of 44° for 759 high-angle reflections. A similar calculation for the analogous Sm crystal using synchrotron radiation data gives the phase difference with an average error of 5°.","PeriodicalId":7001,"journal":{"name":"Acta Crystallographica","volume":"16 1","pages":"274-278"},"PeriodicalIF":0.0,"publicationDate":"1985-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79647458","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: 10
Temperature induced phase transitions in lipid bilayer models 脂质双分子层模型中温度诱导的相变
Acta Crystallographica Pub Date : 1984-08-09 DOI: 10.1080/00268948408071676
G. Chapuis, K. Schenk
{"title":"Temperature induced phase transitions in lipid bilayer models","authors":"G. Chapuis, K. Schenk","doi":"10.1080/00268948408071676","DOIUrl":"https://doi.org/10.1080/00268948408071676","url":null,"abstract":"Abstract Different types of n-alkyl containing compounds have been studied by temperature controlled single crystal x-ray diffraction. They crystallize in layers of alkylammonium ions alternating with layers of counter ions. The organic layers mimic liquid crystals of the smectic type or bilayers as found in biomembranes. These compounds exhibit numerous phase transitions which are due mainly to different chain conformations. In one example, the transitions preceding the melting of the chains has been analysed step by step and shows the evolution of the various chain conformations. In another example, evidence has been found of the separation of the chains from an intercalated type of packing to a non-intercalated type.","PeriodicalId":7001,"journal":{"name":"Acta Crystallographica","volume":"28 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"1984-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90065925","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: 9
Electron Density Distribution of Rutile, TiO2 金红石、TiO2的电子密度分布
Acta Crystallographica Pub Date : 1984-08-09 DOI: 10.1107/S0108767384095155
R. Restori, D. Schwarzenbach
{"title":"Electron Density Distribution of Rutile, TiO2","authors":"R. Restori, D. Schwarzenbach","doi":"10.1107/S0108767384095155","DOIUrl":"https://doi.org/10.1107/S0108767384095155","url":null,"abstract":"","PeriodicalId":7001,"journal":{"name":"Acta Crystallographica","volume":"9 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"1984-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83518905","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: 2
Phase transitions in n-decylammoniumchloride
Acta Crystallographica Pub Date : 1981-08-16 DOI: 10.1107/S0108767381096499
K. Schenk, G. Chapuis
{"title":"Phase transitions in n-decylammoniumchloride","authors":"K. Schenk, G. Chapuis","doi":"10.1107/S0108767381096499","DOIUrl":"https://doi.org/10.1107/S0108767381096499","url":null,"abstract":"","PeriodicalId":7001,"journal":{"name":"Acta Crystallographica","volume":"5 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"1981-08-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77564699","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: 0
The structure of dithiophosphinate complexes of the lanthanides in the solid and in solution (X-ray + NMR) 固体和溶液中镧系元素二硫代膦酸盐配合物的结构(x射线+核磁共振)
Acta Crystallographica Pub Date : 1981-08-16 DOI: 10.1107/S0108767381088910
A. Pinkerton, S. Spiliadis, D. Schwarzenbach, A. Söderholm
{"title":"The structure of dithiophosphinate complexes of the lanthanides in the solid and in solution (X-ray + NMR)","authors":"A. Pinkerton, S. Spiliadis, D. Schwarzenbach, A. Söderholm","doi":"10.1107/S0108767381088910","DOIUrl":"https://doi.org/10.1107/S0108767381088910","url":null,"abstract":"","PeriodicalId":7001,"journal":{"name":"Acta Crystallographica","volume":"20 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"1981-08-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86851545","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: 0
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