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Hydrogen bonding patterns and crystal packing in azobenzene-carboxylic acids 偶氮苯-羧酸中的氢键模式和晶体堆积
Crystal Engineering Pub Date : 2003-06-01 Epub Date: 2003-08-22 DOI: 10.1016/S1463-0184(03)00070-4
Roberto Centore, Angela Tuzi
{"title":"Hydrogen bonding patterns and crystal packing in azobenzene-carboxylic acids","authors":"Roberto Centore,&nbsp;Angela Tuzi","doi":"10.1016/S1463-0184(03)00070-4","DOIUrl":"https://doi.org/10.1016/S1463-0184(03)00070-4","url":null,"abstract":"<div><p>X-ray structures of four substituted azobenzene-carboxylic acids have been determined. The crystal packing of the compounds has been analyzed in terms of three main features: parallel placement of the long molecular axes, lateral contacts of (offset) face to face and face to edge types among aromatic rings<span> and hydrogen bonding between carboxy and/or alcoholic hydroxy groups. Hydrogen bonding patterns of the dimer, catemer and expanded dimer types have been found, as well as supramolecular architectures such as chains, rows, sheets and networks.</span></p></div>","PeriodicalId":10766,"journal":{"name":"Crystal Engineering","volume":"6 2","pages":"Pages 87-97"},"PeriodicalIF":0.0,"publicationDate":"2003-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1463-0184(03)00070-4","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91737502","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
Mixed crystal phthalocyanine films 混合晶体酞菁薄膜
Crystal Engineering Pub Date : 2003-03-01 Epub Date: 2003-05-21 DOI: 10.1016/S1463-0184(03)00046-7
G.L. Pakhomov, Yu.N. Drozdov
{"title":"Mixed crystal phthalocyanine films","authors":"G.L. Pakhomov,&nbsp;Yu.N. Drozdov","doi":"10.1016/S1463-0184(03)00046-7","DOIUrl":"10.1016/S1463-0184(03)00046-7","url":null,"abstract":"<div><p>Thin vacuum sublimed films composed of planar metallophthalocyanines in various proportions have been studied by means of X-ray diffraction. Formation of stable solid solution is proposed from experimental data.</p></div>","PeriodicalId":10766,"journal":{"name":"Crystal Engineering","volume":"6 1","pages":"Pages 23-29"},"PeriodicalIF":0.0,"publicationDate":"2003-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1463-0184(03)00046-7","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82076347","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
The hybrid DF/HF calculations for the NS, NO, NN and ONS bridged radicals NS、NO、NN和ONS桥接自由基的混合DF/HF计算
Crystal Engineering Pub Date : 2003-03-01 Epub Date: 2003-05-22 DOI: 10.1016/S1463-0184(03)00045-5
A. Zakrassov, M. Kaftory
{"title":"The hybrid DF/HF calculations for the NS, NO, NN and ONS bridged radicals","authors":"A. Zakrassov,&nbsp;M. Kaftory","doi":"10.1016/S1463-0184(03)00045-5","DOIUrl":"10.1016/S1463-0184(03)00045-5","url":null,"abstract":"<div><p><span>The hybrid density functional/Hartree-Fock methods (DF/HF) UB3LYP and UB1LYP with 6–31 G(d) basis set have been applied to the atomic spin densities and isotropic hyperfine coupling constants (hfcc’s) calculations of the NS, ONS, NN and NO bridged radicals. The calculated hfcc’s are in a good agreement with the experimental values. The results are explained in terms of the </span>molecular geometries and the influence of the substituents.</p></div>","PeriodicalId":10766,"journal":{"name":"Crystal Engineering","volume":"6 1","pages":"Pages 31-42"},"PeriodicalIF":0.0,"publicationDate":"2003-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1463-0184(03)00045-5","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90831996","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: 1
The structure of cyclohexane-1, 3cis, 5cis-tricarboxylic acid, determined from powder X-ray diffraction data 用粉末x射线衍射数据测定了环己烷- 1,3cis, 5cis-三羧酸的结构
Crystal Engineering Pub Date : 2003-03-01 Epub Date: 2003-05-21 DOI: 10.1016/S1463-0184(02)00022-9
H. Nowell , N. Shan , J.P. Attfield , W. Jones , W.D.S. Motherwell
{"title":"The structure of cyclohexane-1, 3cis, 5cis-tricarboxylic acid, determined from powder X-ray diffraction data","authors":"H. Nowell ,&nbsp;N. Shan ,&nbsp;J.P. Attfield ,&nbsp;W. Jones ,&nbsp;W.D.S. Motherwell","doi":"10.1016/S1463-0184(02)00022-9","DOIUrl":"10.1016/S1463-0184(02)00022-9","url":null,"abstract":"<div><p>The previously unknown crystal structure of cyclohexane-1, 3<em>cis</em>, 5<em>cis</em>-tricarboxylic acid (CTA) has been solved from laboratory X-ray powder diffraction data using a simulated annealing algorithm followed by restrained Rietveld refinement (reduced-<em>χ</em><sup>2</sup>=8.531 for the refined crystal structure). The structure is triclinic <span><math><mtext>(</mtext><mtext>P</mtext><mtext>1</mtext><mtext>̄</mtext><mtext>,</mtext><mtext> Z=4</mtext><mtext>).</mtext></math></span> Five out of six of the CO<sub>2</sub><span>H groups in the asymmetric unit form </span><em>R</em><sub>2</sub><sup>2</sup><span>(8) hydrogen bond motifs with neighbouring CO</span><sub>2</sub>H groups. The motifs connect molecules to form pseudo-hexagonal, ten-molecule rings that fuse into supramolecular buckled honeycomb sheets, which stack and are linked by O–H⋯O hydrogen bonds.</p></div>","PeriodicalId":10766,"journal":{"name":"Crystal Engineering","volume":"6 1","pages":"Pages 57-67"},"PeriodicalIF":0.0,"publicationDate":"2003-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1463-0184(02)00022-9","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77380088","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
The solid-state packing of chloro substituted 2-aminopyrimidines and the occurrence of N—H—CL hydrogen-bonding associations 氯取代的2-氨基嘧啶的固态填充和N-H-CL氢键缔合的发生
Crystal Engineering Pub Date : 2003-03-01 Epub Date: 2003-05-21 DOI: 10.1016/S1463-0184(03)00048-0
Daniel E. Lynch , Ian McClenaghan
{"title":"The solid-state packing of chloro substituted 2-aminopyrimidines and the occurrence of N—H—CL hydrogen-bonding associations","authors":"Daniel E. Lynch ,&nbsp;Ian McClenaghan","doi":"10.1016/S1463-0184(03)00048-0","DOIUrl":"https://doi.org/10.1016/S1463-0184(03)00048-0","url":null,"abstract":"<div><p>The solid-state packing arrays of ten 4-chloro substituted 2-aminopyrimidines have been examined and the occurrence of N—H—Cl hydrogen-bonding associations in those structures discussed. The ten compounds were 4,6-dichloropyrimidine <strong>1</strong>, 2-amino-4-chloro-6-(4-carbamoylpiperidinyl)pyrimidine hemihydrate <strong>2</strong>, 2-amino-4-chloro-6-(4-fluorophenylthio)pyrimidine <strong>3</strong>, 2-amino-4-chloro-6-(1-phenylethylamino)pyrimidine <strong>4</strong>, 2-amino-4-chloro-6-benzylaminopyrimidine <span><math><mtext>1</mtext><mtext>6</mtext></math></span> hydrate <strong>5</strong>, 2-amino-4-chloro-6-isopropylaminopyrimidine <strong>6</strong>, 2-amino-4-chloro-6-(4-(2,3-dimethylphenyl)piperizino)pyrimidine hydrate <strong>7</strong>, 2-amino-4,6-dichloro-5-phenylpyrimidine <strong>8</strong>, 2-amino-4-chloro-6-dimethylamino-5-phenylpyrimidine <strong>9</strong> and 2-amino-4-chloro-5-phenyl-6-thiomorpholinopyrimidine <strong>10</strong>. The single-crystal x-ray structures of <strong>1–4</strong> have been previously reported while the structures of <strong>5–10</strong> are presented in this paper. All packing motifs, except compound <strong>2</strong>, exhibit characteristic <em>R</em><sub>2</sub><sup>2</sup>(8) hydrogen-bonded 2-aminopyrimidine dimers, to varying degrees of polymerisation. Only compounds <strong>8</strong> and <strong>9</strong> include N—H—Cl interactions, which for compound <strong>8</strong> is a three-center association in addition to a N—H—N interaction.</p></div>","PeriodicalId":10766,"journal":{"name":"Crystal Engineering","volume":"6 1","pages":"Pages 1-14"},"PeriodicalIF":0.0,"publicationDate":"2003-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1463-0184(03)00048-0","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"137372132","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
INDEX 指数
Crystal Engineering Pub Date : 2003-03-01 Epub Date: 2003-05-24 DOI: 10.1016/S1463-0184(03)00049-2
{"title":"INDEX","authors":"","doi":"10.1016/S1463-0184(03)00049-2","DOIUrl":"https://doi.org/10.1016/S1463-0184(03)00049-2","url":null,"abstract":"","PeriodicalId":10766,"journal":{"name":"Crystal Engineering","volume":"6 1","pages":"Pages I-II"},"PeriodicalIF":0.0,"publicationDate":"2003-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1463-0184(03)00049-2","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"137372133","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
Crystal engineering of a calix-arene dimer embedded in a hydrophobic cavity formed by a diammonium host matrix 杯芳烃二聚体嵌入由二胺基质形成的疏水腔中的晶体工程
Crystal Engineering Pub Date : 2003-03-01 Epub Date: 2003-05-21 DOI: 10.1016/S1463-0184(03)00047-9
Beth Rather , Brian Moulton , Michael J. Zaworotko , Florent Perret , Nicole Morel-Desrosiers , Eric Da Silva , Anthony W. Coleman
{"title":"Crystal engineering of a calix-arene dimer embedded in a hydrophobic cavity formed by a diammonium host matrix","authors":"Beth Rather ,&nbsp;Brian Moulton ,&nbsp;Michael J. Zaworotko ,&nbsp;Florent Perret ,&nbsp;Nicole Morel-Desrosiers ,&nbsp;Eric Da Silva ,&nbsp;Anthony W. Coleman","doi":"10.1016/S1463-0184(03)00047-9","DOIUrl":"10.1016/S1463-0184(03)00047-9","url":null,"abstract":"<div><p>The crystal structure of the 2:1 1,6-diamino-hexane: <em>para</em>-H-calix-4-arene-25,27-di-phosphonate complex shows a designed encapsulation of a calix-arene dimer within a three-dimensional matrix formed by the diamine molecules, the slight mismatch in the length of the diamine molecules compared to the size of the calix-arene molecule is compensated by chain folding in the diamine</p></div>","PeriodicalId":10766,"journal":{"name":"Crystal Engineering","volume":"6 1","pages":"Pages 15-21"},"PeriodicalIF":0.0,"publicationDate":"2003-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1463-0184(03)00047-9","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86757691","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
Crystal structure and molecular conformation of chloro and bromo phenyl derivatives of 1, 2-diaryl-6-methoxy-1, 2, 3, 4-tetrahydroisquinoline: A comparative study with fluoro analogues 1,2 -二芳基-6-甲氧基- 1,2,3,4 -四氢异喹啉的氯和溴苯基衍生物的晶体结构和分子构象:与氟类似物的比较研究
Crystal Engineering Pub Date : 2003-03-01 Epub Date: 2003-04-08 DOI: 10.1016/S1463-0184(03)00002-9
A.R Choudhury , K Nagarajan , T.N Guru Row
{"title":"Crystal structure and molecular conformation of chloro and bromo phenyl derivatives of 1, 2-diaryl-6-methoxy-1, 2, 3, 4-tetrahydroisquinoline: A comparative study with fluoro analogues","authors":"A.R Choudhury ,&nbsp;K Nagarajan ,&nbsp;T.N Guru Row","doi":"10.1016/S1463-0184(03)00002-9","DOIUrl":"10.1016/S1463-0184(03)00002-9","url":null,"abstract":"<div><p>Comparison of conformational features on halogen substitution in 1, 2-diaryl-6-methoxy-1, 2, 3, 4-tetrahydroisoquinolines based on crystal structures indicate that the derivatives with fluorine differ significantly from those of chlorine and bromine. The packing of the molecules in the lattice are nearly identical for derivatives of chlorine and bromine while the fluorine derivatives display C-F...F, C-H...F and C-F...π interactions.</p></div>","PeriodicalId":10766,"journal":{"name":"Crystal Engineering","volume":"6 1","pages":"Pages 43-55"},"PeriodicalIF":0.0,"publicationDate":"2003-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1463-0184(03)00002-9","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73136860","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: 22
On the interrelation between the microscopic and macroscopic properties of materials 论材料微观与宏观性能的相互关系
Crystal Engineering Pub Date : 2002-09-01 Epub Date: 2003-02-13 DOI: 10.1016/S1463-0184(02)00025-4
Anatolii Ya Gubenko
{"title":"On the interrelation between the microscopic and macroscopic properties of materials","authors":"Anatolii Ya Gubenko","doi":"10.1016/S1463-0184(02)00025-4","DOIUrl":"10.1016/S1463-0184(02)00025-4","url":null,"abstract":"<div><p>The origin of the correlation between the microscopic and macroscopic material properties that are formed as a result of large-scale fluctuations in the process of evolution of the material to a new state was investigated. Each value of the state parameter corresponds to a certain set of large-scale fluctuations and microscopic states. It was established that the correlations between the dependences of the microscopic and macroscopic properties of the materials are determined by the interatomic interactions and the spatial arrangement of atoms.</p></div>","PeriodicalId":10766,"journal":{"name":"Crystal Engineering","volume":"5 3","pages":"Pages 163-167"},"PeriodicalIF":0.0,"publicationDate":"2002-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1463-0184(02)00025-4","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73311302","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
Perovskite manganites: potential materials for magnetic cooling at or near room temperature 钙钛矿锰矿:在室温或接近室温下进行磁冷却的潜在材料
Crystal Engineering Pub Date : 2002-09-01 Epub Date: 2003-02-08 DOI: 10.1016/S1463-0184(02)00049-7
Y. Xu , M. Meier , P. Das , M.R. Koblischka , U. Hartmann
{"title":"Perovskite manganites: potential materials for magnetic cooling at or near room temperature","authors":"Y. Xu ,&nbsp;M. Meier ,&nbsp;P. Das ,&nbsp;M.R. Koblischka ,&nbsp;U. Hartmann","doi":"10.1016/S1463-0184(02)00049-7","DOIUrl":"10.1016/S1463-0184(02)00049-7","url":null,"abstract":"<div><p><span>Perovskite<span> manganites are known as functional materials showing colossal magnetoresistance and are used as magnetic sensors. We report on the synthesis and characterization of La</span></span><sub>0.67</sub>Ca<sub>0.33</sub>MnO<sub>3</sub>, La<sub>0.67</sub>Sr<sub>0.33</sub>MnO<sub>3</sub>, and La<sub>0.67</sub>Ba<sub>0.33</sub>MnO<sub>3</sub><span> polycrystalline bulk materials. Detailed measurements of the magnetization as function of temperature and magnetic field for these samples were carried out. Significant entropy changes near the Curie temperatures<span> are obtained from the magnetization data. The specific heat changes of these samples near their phase transition temperatures are derived from magnetic measurements. Our results and the relevant data from various references are summarized. Furthermore the magnetocaloric effects and potential applications in magnetic cooling of perovskite manganite materials are evaluated.</span></span></p></div>","PeriodicalId":10766,"journal":{"name":"Crystal Engineering","volume":"5 3","pages":"Pages 383-389"},"PeriodicalIF":0.0,"publicationDate":"2002-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1463-0184(02)00049-7","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83086280","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: 96
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