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Calendar of Short Courses and Workshops 短期课程及工作坊日程表
4区 材料科学
Powder Diffraction Pub Date : 2023-09-01 DOI: 10.1017/s0885715623000234
Gang Wang
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引用次数: 0
Crystal structure of danofloxacin mesylate (C19H21FN3O3)(CH3O3S) 甲磺酸丹诺沙星(C19H21FN3O3)(CH3O3S)的晶体结构
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2023-08-10 DOI: 10.1017/s0885715623000271
Tawnee M. Ens, J. Kaduk, A. Došen, T. Blanton
{"title":"Crystal structure of danofloxacin mesylate (C19H21FN3O3)(CH3O3S)","authors":"Tawnee M. Ens, J. Kaduk, A. Došen, T. Blanton","doi":"10.1017/s0885715623000271","DOIUrl":"https://doi.org/10.1017/s0885715623000271","url":null,"abstract":"The crystal structure of danofloxacin mesylate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Danofloxacin mesylate crystallizes in space group P1 (#1) with a = 6.77474(8), b = 12.4973(4), c = 12.82826(28) Å, α = 84.8709(29), β = 87.7501(10), γ = 74.9916(4)°, V = 1044.723(11) Å3, and Z = 2. The protonation of the danofloxacin cations was established by the analysis of potential intermolecular interactions and differs from that expected from isolated-cation calculations. The crystal structure consists of alternating layers of cations and anions parallel to the ac-plane. There is parallel stacking of the oxoquinoline rings along the a-axis. The expected N–H⋯O hydrogen bonds between the cations and anions are not present. Each cation makes an N–H⋯O hydrogen bond with the other cation, resulting in zig-zag chains along the a-axis. Both cations have strong intramolecular O–H⋯O hydrogen bonds. There are several C–H⋯O hydrogen bonds between the danofloxacin cations and mesylate anions. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":" ","pages":""},"PeriodicalIF":0.5,"publicationDate":"2023-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46659682","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
2023 ICDD® Annual Spring Meetings – A Hybrid Event 20–24 March 2023 2023年ICDD®春季年会-混合活动2023年3月20日至24日
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2023-08-10 DOI: 10.1017/s0885715623000313
D. Zulli
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引用次数: 0
A new polymorphic form of Na2SeO3·5H2O: structure determination from X-ray laboratory powder diffraction Na2SeO3·5H2O新晶型:x射线实验室粉末衍射法的结构测定
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2023-08-03 DOI: 10.1017/s0885715623000301
G. Nénert
{"title":"A new polymorphic form of Na2SeO3·5H2O: structure determination from X-ray laboratory powder diffraction","authors":"G. Nénert","doi":"10.1017/s0885715623000301","DOIUrl":"https://doi.org/10.1017/s0885715623000301","url":null,"abstract":"A new polymorphic form of sodium selenite pentahydrate is reported in this contribution. We determined its crystal structure from laboratory powder diffraction data recorded at room temperature. It crystallizes in the monoclinic system P21/n with Z = 4. The lattice parameters are a = 15.01473(16) Å, b = 7.03125(7) Å, c = 8.13336(10) Å, β = 98.4458(10)°, and V = 849.345(16) Å3. The crystal structure exhibits a layered structure with isolated 1D chains running along the b-axis.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":" ","pages":""},"PeriodicalIF":0.5,"publicationDate":"2023-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47121380","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synchrotron powder diffraction data for some smectite clay mineral standards 一些蒙脱石粘土矿物标准的同步加速器粉末衍射数据
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2023-07-24 DOI: 10.1017/s0885715623000283
J. Reid
{"title":"Synchrotron powder diffraction data for some smectite clay mineral standards","authors":"J. Reid","doi":"10.1017/s0885715623000283","DOIUrl":"https://doi.org/10.1017/s0885715623000283","url":null,"abstract":"Synchrotron powder diffraction data is presented for a series of relatively phase-pure smectite clay mineral standards obtained from the Clay Minerals Society. Rietveld refinement using a model for turbostratic disorder was performed to estimate the lattice parameters and mineral impurities in the smectite standards. Bragg reflection lists and raw data have been provided for inclusion in the Powder Diffraction File.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":" ","pages":""},"PeriodicalIF":0.5,"publicationDate":"2023-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41723220","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Crystal structure and X-ray powder diffraction data of barium copper iodate Ba2Cu(IO3)6 碘酸铜钡Ba2Cu（IO3）6的晶体结构和X射线粉末衍射数据
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2023-07-20 DOI: 10.1017/s0885715623000258
Xiang Xu, Chong Liu, K.-C. Wu, Hongxiang Chen
{"title":"Crystal structure and X-ray powder diffraction data of barium copper iodate Ba2Cu(IO3)6","authors":"Xiang Xu, Chong Liu, K.-C. Wu, Hongxiang Chen","doi":"10.1017/s0885715623000258","DOIUrl":"https://doi.org/10.1017/s0885715623000258","url":null,"abstract":"X-ray powder diffraction data, unit-cell parameters, and space group for the barium copper iodate, Ba2Cu(IO3)6, are reported [a = 7.48540(15) Å, b = 7.51753(19) Å, c = 7.64259(17) Å, α = 98.8823(7)°, β = 95.0749(7)°, γ = 97.6297(7)°, V = 418.528(9) Å3, Z = 1, and space group P\u0000 \u0000 \u0000 $bar{1}$\u0000 \u0000 ]. All measured lines are indexed and are consistent with the corresponding space group. The single-crystal diffraction data of Ba2Cu(IO3)6 are also reported [a = 7.493(3) Å, b = 7.521(6) Å, c = 7.644(5) Å, α = 98.855(18)°, β = 95.060(16)°, γ = 97.62(2)°, V = 419.3(5) Å3, Z = 1, and space group P\u0000 \u0000 \u0000 $bar{1}$\u0000 \u0000 ]. The crystal structure of Ba2Cu(IO3)6 features isolated [Cu(IO3)6]4− anionic clusters separated by Ba2+ cations. The experimental powder diffraction pattern matches well with the simulated pattern derived from the single crystal data.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"1 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2023-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41346377","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Crystal structure of 5-(3-methoxyphenyl)indoline-2,3-dione 5-(3-甲氧基苯基)吲哚-2,3-二酮的晶体结构
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2023-06-07 DOI: 10.1017/s0885715623000192
A. Gorodnova, V. Ivanov, A. Kurkin, A. Dmitrienko
{"title":"Crystal structure of 5-(3-methoxyphenyl)indoline-2,3-dione","authors":"A. Gorodnova, V. Ivanov, A. Kurkin, A. Dmitrienko","doi":"10.1017/s0885715623000192","DOIUrl":"https://doi.org/10.1017/s0885715623000192","url":null,"abstract":"The crystal structure of 5-(3-methoxyphenyl)indoline-2,3-dione (C15H11NO3) was solved and refined using laboratory powder diffraction data and optimized using density functional techniques. The title compound crystallizes in space group Pbca with a = 11.1772(3) Å, b = 7.92536(13) Å, c = 27.0121(7) Å, and V = 2392.82(10) Å3. The asymmetric unit contains one molecule. Isatin molecules are joined into almost flat chains along the a direction by N–H⋯O bonds. The chains are linked into layers by π-stacking interactions. Finally, the third dimension of the crystal is formed by weaker C–H⋯π and C–H⋯O contacts.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":" ","pages":""},"PeriodicalIF":0.5,"publicationDate":"2023-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43634620","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Crystal structure of meglumine diatrizoate, (C7H18NO5)(C11H8I3N2O4) 泛影葡胺（C7H18NO5）（C11H8I3N2O4）的晶体结构
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2023-06-06 DOI: 10.1017/s0885715623000180
Tawnee M. Ens, J. Kaduk, Anya Vieira Dosen, T. Blanton
{"title":"Crystal structure of meglumine diatrizoate, (C7H18NO5)(C11H8I3N2O4)","authors":"Tawnee M. Ens, J. Kaduk, Anya Vieira Dosen, T. Blanton","doi":"10.1017/s0885715623000180","DOIUrl":"https://doi.org/10.1017/s0885715623000180","url":null,"abstract":"The crystal structure of meglumine diatrizoate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Meglumine diatrizoate crystallizes in space group P21 (#4) with a = 10.74697(4), b = 6.49364(2), c = 18.52774(7) Å, β = 90.2263(3), V = 1292.985(5) Å3, and Z = 2. Two different crystal structures, which yielded essentially identical refinement residuals and positions of the non-H atoms, were obtained. The differences were in the H atom positions and the hydrogen bonding. One structure was 123.0 kJ/mol/cell lower in energy than the other and was adopted for the final description. The crystal structure consists of alternating double layers of cations and anions along the c-axis. The hydrogen bonds link the cations and anions into a three-dimensional framework. Each of the hydrogen atoms on the ammonium nitrogen of the cation acts as a donor in a strong N–H⋯O hydrogen bond. One of these is to a hydroxyl group of another cation, and the other is to the carboxylate group of the anion. Each of the amide nitrogen atoms of the anion forms a strong N–H⋯O intermolecular hydrogen bond, one to a carbonyl and the other to a carboxylate group. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":" ","pages":""},"PeriodicalIF":0.5,"publicationDate":"2023-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49655494","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Calendar of Short Courses and Workshops 短期课程及工作坊日程表
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2023-06-01 DOI: 10.1017/s0885715623000210
Gang Wang
{"title":"Calendar of Short Courses and Workshops","authors":"Gang Wang","doi":"10.1017/s0885715623000210","DOIUrl":"https://doi.org/10.1017/s0885715623000210","url":null,"abstract":"3–29 September 2023 ESRF/ILL International Student Summer Programme on X-Ray and Neutron Science European Photon & Neutron Science Campus (EPN), Grenoble, France [Info: https://www.esrf.fr/summerschool2023] 4–15 September 2023 25th JCNS Laboratory Course-Neutron Scattering 2023 Jülich/Garching, Germany [Info: https://www.fz-juelich.de/en/jcns/expertise/conferences-andworkshops/labcourse/labcourse-2023]","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"38 1","pages":"165 - 165"},"PeriodicalIF":0.5,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41833940","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Calendar of Forthcoming Meetings 即将举行的会议日历
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2023-06-01 DOI: 10.1017/s0885715623000209
Gang Wang
{"title":"Calendar of Forthcoming Meetings","authors":"Gang Wang","doi":"10.1017/s0885715623000209","DOIUrl":"https://doi.org/10.1017/s0885715623000209","url":null,"abstract":"","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"38 1","pages":"164 - 164"},"PeriodicalIF":0.5,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42708840","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","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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