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Low-temperature crystal structures of the solvent dimethyl carbonate 溶剂碳酸二甲酯的低温晶体结构
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2023-03-22 DOI: 10.1017/S088571562300009X
P. Whitfield
{"title":"Low-temperature crystal structures of the solvent dimethyl carbonate","authors":"P. Whitfield","doi":"10.1017/S088571562300009X","DOIUrl":"https://doi.org/10.1017/S088571562300009X","url":null,"abstract":"Dimethyl carbonate (DMC) is an important industrial solvent but is additionally a common component of liquid lithium-ion battery electrolytes. Pure DMC has a melting point of 277 K, so encountering solidification under outdoor climatic conditions is very likely in many locations around the globe. Even eutectic, ethylene carbonate:dimethyl carbonate commercial LiPF6 salt electrolyte formulations can start to solidify at temperatures around 260 K with obvious consequences for their performance. No structures for crystalline DMC are currently available which could be a hindrance for in situ battery studies at reduced temperatures. A time-of-flight neutron powder diffraction study of the phase behavior and crystal structures of deuterated DMC was undertaken to help fill this knowledge gap. Three different orthorhombic crystalline phases were found with a previously unreported low-temperature phase transition around 50–55 K. The progression of Pbca → Pbcm → Ibam space groups follow a sequence of group–subgroup relationships with the final Ibam structure being disordered around the central carbon atom.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"38 1","pages":"100 - 111"},"PeriodicalIF":0.5,"publicationDate":"2023-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46366293","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
Exploring structural database use in crystallography: a workshop series of the U.S. National Committee for Crystallography 探索结构数据库在晶体学中的应用：美国国家晶体学委员会系列研讨会
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2023-03-01 DOI: 10.1017/S0885715623000064
A. Ferreras, Mitchell D. Miller
{"title":"Exploring structural database use in crystallography: a workshop series of the U.S. National Committee for Crystallography","authors":"A. Ferreras, Mitchell D. Miller","doi":"10.1017/S0885715623000064","DOIUrl":"https://doi.org/10.1017/S0885715623000064","url":null,"abstract":"The U.S. National Committee for Crystallography (USNC/Cr) of the National Academies of Sciences, Engineering, and Medicine provided an online workshop series for researchers on the use, development, and maintenance of crystallographic and structural databases in the Spring of 2022. Encompassing macromolecular, small molecule, and powder diffraction information, the series included 11 modules each meeting for 1 or 2 days. Graduate students, postdoctoral fellows, faculty members and researchers in any of the crystallographic, diffraction, and imaging sciences affiliated with the International Union of Crystallography (IUCr) were encouraged to register and participate in the training sessions that interest them.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"38 1","pages":"74 - 78"},"PeriodicalIF":0.5,"publicationDate":"2023-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41776250","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: 1
Crystal structure of butenafine hydrochloride, C23H28NCl 盐酸布替萘芬C23H28NCl的晶体结构
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2023-03-01 DOI: 10.1017/S0885715622000562
J. Kaduk, S. Gates-Rector, T. Blanton
{"title":"Crystal structure of butenafine hydrochloride, C23H28NCl","authors":"J. Kaduk, S. Gates-Rector, T. Blanton","doi":"10.1017/S0885715622000562","DOIUrl":"https://doi.org/10.1017/S0885715622000562","url":null,"abstract":"The crystal structure of butenafine hydrochloride has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Butenafine hydrochloride crystallizes in space group P21 (#4) with a = 13.94807(5), b = 9.10722(2), c = 16.46676(6) Å, β = 93.9663(5)°, V = 2086.733(8) Å3, and Z = 4. Butenafine hydrochloride occurs as a racemic co-crystal of R and S enantiomers of the cation. The crystal structure is characterized by parallel stacks of aromatic rings along the b-axis. Each cation forms a strong discrete N–H⋯Cl hydrogen bond. The chloride anions also act as acceptors in several C–H⋯Cl hydrogen bonds from methylene, methyl, and aromatic groups. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"38 1","pages":"30 - 36"},"PeriodicalIF":0.5,"publicationDate":"2023-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45324187","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 短期课程和研讨会日历
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2023-03-01 DOI: 10.1017/s0885715623000039
Gang Wang
{"title":"Calendar of Short Courses and Workshops","authors":"Gang Wang","doi":"10.1017/s0885715623000039","DOIUrl":"https://doi.org/10.1017/s0885715623000039","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":"80 - 80"},"PeriodicalIF":0.5,"publicationDate":"2023-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44918052","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
PDJ volume 38 issue 1 Cover PDJ 38卷第1期封面
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2023-03-01 DOI: 10.1017/S0885715623000076
J. Kaduk, S. Gates-Rector, N. Maruthi, A. Muthuraja
{"title":"PDJ volume 38 issue 1 Cover","authors":"J. Kaduk, S. Gates-Rector, N. Maruthi, A. Muthuraja","doi":"10.1017/S0885715623000076","DOIUrl":"https://doi.org/10.1017/S0885715623000076","url":null,"abstract":"","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":" ","pages":"f1 - f7"},"PeriodicalIF":0.5,"publicationDate":"2023-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47371111","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
Synthesis and X-ray diffraction data of dichloro-dioxido-(4,4′-dimethyl-2,2′-bipyridyl) molybdenum (VI) 二氯二氧化-(4,4′-二甲基-2,2′-联吡啶基)钼(VI)的合成及x射线衍射数据
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2023-02-20 DOI: 10.1017/S0885715623000040
J. L. Pinto, H. Camargo, N. J. Castellanos
{"title":"Synthesis and X-ray diffraction data of dichloro-dioxido-(4,4′-dimethyl-2,2′-bipyridyl) molybdenum (VI)","authors":"J. L. Pinto, H. Camargo, N. J. Castellanos","doi":"10.1017/S0885715623000040","DOIUrl":"https://doi.org/10.1017/S0885715623000040","url":null,"abstract":"The dichloro-dioxide-(4,4′-dimethyl-2,2′-bipyridyl)-molybdenum (VI) complex was prepared from molybdenum(VI)-dichloride-dioxide and 4,4′-dimethyl-2,2′-bipyridyl in CH2Cl2 obtaining a clear green solution. The molybdenum complex was precipitated using ethyl ether, separated by filtration and the light green solid washed with ethyl ether. The XRPD pattern for the new compound showed that the crystalline compound belongs to the monoclinic space group P21/n (No.14) with refined unit-cell parameters a = 12.0225(8) Å, b = 10.3812(9) Å, c = 11.7823(9) Å, β = 103.180(9)°, unit-cell volume V = 1431.79 Å3, and Z = 4.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"38 1","pages":"152 - 157"},"PeriodicalIF":0.5,"publicationDate":"2023-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48710928","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
Experimental evidence concerning the significant information depth of X-ray diffraction (XRD) in the Bragg-Brentano configuration Bragg-Brentano构型中X射线衍射（XRD）显著信息深度的实验证据
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2023-02-20 DOI: 10.1017/S0885715623000052
W. Wisniewski, C. Genevois, E. Véron, M. Allix
{"title":"Experimental evidence concerning the significant information depth of X-ray diffraction (XRD) in the Bragg-Brentano configuration","authors":"W. Wisniewski, C. Genevois, E. Véron, M. Allix","doi":"10.1017/S0885715623000052","DOIUrl":"https://doi.org/10.1017/S0885715623000052","url":null,"abstract":"X-ray diffraction in the Bragg-Brentano configuration (“XRD”) is a very established method. However, experimental evidence concerning its significant information depth, i.e. microstructure components from which maximum depth can affect the information evaluated from the acquired diffraction pattern, are scarce in the scientific literature. This depth is relevant to all XRD measurements performed on compact samples, especially layered composites and samples showing a crystallographic texture evolution. This article provides experimentally determined upper and lower limits to the significant information depth: XRD patterns acquired from a compact crystal layer through a layer of compact, amorphous glass indicate that the significant information depth of XRD using Cu Kα1 and Kα2 radiation is very likely larger than 48 μm, but smaller than 118 μm, in a material of the composition Mg2Al4Si5O18 with a density of ca. ~2.6 g/cm3. The depth of 48 μm correlates to the depth larger than the layer of material from which 90% of the reflected X-rays originate at 2Θ = 25.8°.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"38 1","pages":"139 - 144"},"PeriodicalIF":0.5,"publicationDate":"2023-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49411040","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 besifloxacin hydrochloride, C19H22ClFN3O3Cl 盐酸贝西沙星C19H22ClFN3O3Cl的晶体结构
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2023-01-27 DOI: 10.1017/S0885715622000586
J. Kaduk, S. Gates-Rector, T. Blanton
{"title":"Crystal structure of besifloxacin hydrochloride, C19H22ClFN3O3Cl","authors":"J. Kaduk, S. Gates-Rector, T. Blanton","doi":"10.1017/S0885715622000586","DOIUrl":"https://doi.org/10.1017/S0885715622000586","url":null,"abstract":"The crystal structure of besifloxacin hydrochloride has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Besifloxacin hydrochloride crystallizes in space group P1 (#1) with a = 5.36596(8), b = 10.3234(4), c = 17.9673(14) Å, α = 98.122(5), β = 92.9395(9), γ = 96.1135(3)°, V = 977.483(13) Å3, and Z = 2. The crystal structure is approximately centrosymmetric. Strong N–H⋯Cl hydrogen bonds form a corrugated ladder-like chain along the a-axis. The carboxylic acid group in each independent cation acts as the donor in a strong intramolecular O–H⋯O hydrogen bond to an adjacent carbonyl group. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"38 1","pages":"43 - 52"},"PeriodicalIF":0.5,"publicationDate":"2023-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45256024","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 oxfendazole, C15H13N3O3S 奥芬达唑C15H13N3O3S晶体结构
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2023-01-27 DOI: 10.1017/S0885715622000574
J. Kaduk, S. Gates-Rector, T. Blanton
{"title":"Crystal structure of oxfendazole, C15H13N3O3S","authors":"J. Kaduk, S. Gates-Rector, T. Blanton","doi":"10.1017/S0885715622000574","DOIUrl":"https://doi.org/10.1017/S0885715622000574","url":null,"abstract":"The crystal structure of oxfendazole has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Oxfendazole crystallizes in space group P21/c (#14) with a = 18.87326(26), b = 10.40333(5), c = 7.25089(5) Å, β = 91.4688(10)° V = 1423.206(10) Å3, and Z = 4. The crystal structure consists of stacks of the planar portions of the L-shaped molecules, resulting in layers parallel to the bc-plane. Only weak hydrogen bonds are present. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"38 1","pages":"37 - 42"},"PeriodicalIF":0.5,"publicationDate":"2023-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45345760","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
Powder diffraction data of the Al0.931Ni1.069Sc5 compound Al0.931Ni1.069Sc5化合物的粉末衍射数据
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2023-01-23 DOI: 10.1017/S0885715623000015
W. Zeng, Huashan Liu
{"title":"Powder diffraction data of the Al0.931Ni1.069Sc5 compound","authors":"W. Zeng, Huashan Liu","doi":"10.1017/S0885715623000015","DOIUrl":"https://doi.org/10.1017/S0885715623000015","url":null,"abstract":"A new ternary compound Al0.931Ni1.069Sc5 has been synthesized and studied by means of the X-ray powder diffraction technique. Al0.931Ni1.069Sc5 crystallizes in the hexagonal crystal system with the Al5Co2 structure type, space group P63/mmc, with a = 8.8287(3) Å, c = 8.6959(4) Å, Z = 4 and V = 587.00 Å3, ρcalc = 3.538 g/cm3.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"38 1","pages":"161 - 163"},"PeriodicalIF":0.5,"publicationDate":"2023-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46866262","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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