发布求助
文献互助 智能选刊 最新文献

Powder Diffraction最新文献

筛选
英文 中文
Possibilities of the X-ray diffraction data processing method for detecting reflections with intensity below the background noise component X 射线衍射数据处理方法检测强度低于背景噪声分量的反射的可能性
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2024-05-22 DOI: 10.1017/s0885715624000241
S. Gabielkov, I. Zhyganiuk, A. Skorbun, V. Kudlai, B.S. Savchenko, P. Parkhomchuk, S. Chikolovets
{"title":"Possibilities of the X-ray diffraction data processing method for detecting reflections with intensity below the background noise component","authors":"S. Gabielkov, I. Zhyganiuk, A. Skorbun, V. Kudlai, B.S. Savchenko, P. Parkhomchuk, S. Chikolovets","doi":"10.1017/s0885715624000241","DOIUrl":"https://doi.org/10.1017/s0885715624000241","url":null,"abstract":"The values of the signal-to-noise ratio are determined, at which the method of processing X-ray diffraction data reveals reflections with intensity less than the noise component of the background. The possibilities of the method are demonstrated on weak reflections of α-quartz. The method of processing X-ray diffraction data makes it possible to increase the possibilities of X-ray phase analysis in determining the qualitative phase composition of multiphase materials with a small (down to 0.1 wt.%) content of several (up to eight) phases.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2024-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141112337","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 rilpivirine hydrochloride, N6H19C22Cl 盐酸利匹韦林（N6H19C22Cl）的晶体结构
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2024-05-20 DOI: 10.1017/s0885715624000228
Petr A. Buikin, Alexander Korlyukov, Elizaveta Kulikova, Roman Novikov, A. Vologzhanina
{"title":"Crystal structure of rilpivirine hydrochloride, N6H19C22Cl","authors":"Petr A. Buikin, Alexander Korlyukov, Elizaveta Kulikova, Roman Novikov, A. Vologzhanina","doi":"10.1017/s0885715624000228","DOIUrl":"https://doi.org/10.1017/s0885715624000228","url":null,"abstract":"A monoclinic C form of rilpivirine hydrochloride, (N6H19C22)Cl, has been obtained and characterized using solid-state 15N, 13C, and 35Cl NMR spectroscopy and multitemperature synchrotron X-ray powder diffraction. The title compound crystallizes in the monoclinic system (space group C2/c, #15) at both room (295.0(2) K) and low (100.0(2) K) temperatures. At room temperature, the following parameters are a = 19.43051(3), b = 13.09431(14), c = 17.10254(18) Å, β = 109.3937(7), V = 4104.48(9) Å3, and Z = 8. The folded molecular conformation of the cation is similar with that of free base rilpivirine with the exception of cyanovinyl group disposition. The anion links cations to infinite chains parallel to the crystallographic c axis using N–H⋯Cl bonds where both amino groups and the protonated pyrimidine ring take part in the H-bonding. The powder patterns have been submitted to the ICDD for inclusion in the Powder Diffraction File™ (PDF®).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2024-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141120704","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 alectinib hydrochloride Type I, C30H35N4O2Cl 阿来替尼盐酸盐 I 型 C30H35N4O2Cl 的晶体结构
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2024-05-20 DOI: 10.1017/s0885715624000204
J. A. Kaduk, Megan M. Rost, A. Dosen, T. Blanton
{"title":"Crystal structure of alectinib hydrochloride Type I, C30H35N4O2Cl","authors":"J. A. Kaduk, Megan M. Rost, A. Dosen, T. Blanton","doi":"10.1017/s0885715624000204","DOIUrl":"https://doi.org/10.1017/s0885715624000204","url":null,"abstract":"The crystal structure of alectinib hydrochloride has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Alectinib hydrochloride crystallizes in space group P21/n (#14) with the following parameters: a = 12.67477(7), b = 10.44076(5), c = 20.38501(12) Å, β = 93.1438(7)°, V = 2693.574(18) Å3, and Z = 4 at 295 K. The crystal structure consists of stacks of molecules along the b-axis, and the stacks contain chains of strong N–H⋯Cl hydrogen bonds. One density functional theory calculation moved a proton from an N atom to the Cl, but another calculation yielded a more chemically reasonable result. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®)","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2024-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141118915","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 structures and X-ray powder diffraction data for AAlGe2O6 synthetic leucite analogs (A = K, Rb, Cs) AAlGe2O6 合成白铁矿类似物（A = K、Rb、Cs）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 : 2024-05-16 DOI: 10.1017/s088571562400023x
Anthony M. T. Bell
{"title":"Crystal structures and X-ray powder diffraction data for AAlGe2O6 synthetic leucite analogs (A = K, Rb, Cs)","authors":"Anthony M. T. Bell","doi":"10.1017/s088571562400023x","DOIUrl":"https://doi.org/10.1017/s088571562400023x","url":null,"abstract":"Leucites are tetrahedrally coordinated silicate framework structures with some of the silicon framework cations that are partially replaced by divalent or trivalent cations. These structures have general formulae <jats:italic>A</jats:italic><jats:sub>2</jats:sub><jats:italic>B</jats:italic>Si<jats:sub>5</jats:sub>O<jats:sub>12</jats:sub> and <jats:italic>AC</jats:italic>Si<jats:sub>2</jats:sub>O<jats:sub>6</jats:sub>, where <jats:italic>A</jats:italic> is a monovalent alkali metal cation, <jats:italic>B</jats:italic> is a divalent cation, and <jats:italic>C</jats:italic> is a trivalent cation. There are also leucite analogs with analogous tetrahedrally coordinated germanate framework structures. These have general formulae <jats:italic>A</jats:italic><jats:sub>2</jats:sub><jats:italic>B</jats:italic>Ge<jats:sub>5</jats:sub>O<jats:sub>12</jats:sub> and <jats:italic>AC</jats:italic>Ge<jats:sub>2</jats:sub>O<jats:sub>6</jats:sub>. In this paper, the Rietveld refinements of three synthetic Ge-leucite analogs with stoichiometries of <jats:italic>A</jats:italic>AlGe<jats:sub>2</jats:sub>O<jats:sub>6</jats:sub> (<jats:italic>A</jats:italic> = K, Rb, Cs) are discussed. KAlGe<jats:sub>2</jats:sub>O<jats:sub>6</jats:sub> is <jats:italic>I</jats:italic>4<jats:sub>1</jats:sub><jats:italic>/a</jats:italic> tetragonal and is isostructural with KAlSi<jats:sub>2</jats:sub>O<jats:sub>6</jats:sub>. RbAlGe<jats:sub>2</jats:sub>O<jats:sub>6</jats:sub> and CsAlGe<jats:sub>2</jats:sub>O<jats:sub>6</jats:sub> are <jats:inline-formula> <jats:alternatives> <jats:inline-graphic xmlns:xlink=\"http://www.w3.org/1999/xlink\" mime-subtype=\"png\" xlink:href=\"S088571562400023X_inline1.png\"/> <jats:tex-math>$Ibar{4}3d$</jats:tex-math> </jats:alternatives> </jats:inline-formula> cubic and are isostructural with KBSi<jats:sub>2</jats:sub>O<jats:sub>6</jats:sub>.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2024-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141060512","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
NIST Workshop: Integrating Crystallographic and Computational Approaches to Carbon-Capture Materials for the Mitigation of Climate Change (October 31–November 1, 2023) NIST 研讨会：整合晶体学和计算方法，开发碳捕集材料，减缓气候变化（2023 年 10 月 31 日至 11 月 1 日）
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2024-05-15 DOI: 10.1017/s0885715624000162
W. Wong-Ng, Eric Cockayne, Austin McDannald, Yu-Sheng Chen, Craig Brown, T. Runčevski, I. Levin
{"title":"NIST Workshop: Integrating Crystallographic and Computational Approaches to Carbon-Capture Materials for the Mitigation of Climate Change (October 31–November 1, 2023)","authors":"W. Wong-Ng, Eric Cockayne, Austin McDannald, Yu-Sheng Chen, Craig Brown, T. Runčevski, I. Levin","doi":"10.1017/s0885715624000162","DOIUrl":"https://doi.org/10.1017/s0885715624000162","url":null,"abstract":"The NIST Workshop: Integrating Crystallographic and Computational Approaches to Carbon-Capture Materials for the Mitigation of Climate Change took place from October 31–November 1, 2023 at the National Cybersecurity Center of Excellence (NCCoE) Compound in Rockville, MD, which is an off-campus NIST facility. This workshop provided a forum for experimentalists and theorists working on the structural aspects of CO2 capture and sequestration materials to review the current state of the art in this field and discuss opportunities for collaborative research required to develop tools for rapid determination of the structure and its effect on the direct air capture performance in porous solid sorbents. We had a total of 33 international participants (18 invited speakers) from 17 institutions who were experimentalists and theorists from academia, government, and industry. The workshop was a great success.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2024-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140972400","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 brimonidine hydrogen tartrate, (C11H11BrN5)(HC4H4O6) 酒石酸溴莫尼定晶体结构，(C11H11BrN5)(HC4H4O6)
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2024-05-06 DOI: 10.1017/s0885715624000174
James A. Kaduk, Anja Dosen, Thomas N. Blanton
{"title":"Crystal structure of brimonidine hydrogen tartrate, (C11H11BrN5)(HC4H4O6)","authors":"James A. Kaduk, Anja Dosen, Thomas N. Blanton","doi":"10.1017/s0885715624000174","DOIUrl":"https://doi.org/10.1017/s0885715624000174","url":null,"abstract":"<p>The crystal structure of brimonidine hydrogen tartrate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Brimonidine hydrogen tartrate crystallizes in space group <span>P2<span>1</span></span> (#4) with <span>a</span> = 7.56032(2), <span>b</span> = 7.35278(2), <span>c</span> = 30.10149(9) Å, <span>β</span> = 90.1992(2)°, <span>V</span> = 1673.312(10) Å<span>3</span>, and <span>Z</span> = 4 at 295 K. The crystal structure consists of alternating layers of cations and anions parallel to the <span>ab</span>-plane. Each of the hydrogen tartrate anions is linked to itself by very strong charge-assisted O–H⋯O hydrogen bonds into chains along the <span>a</span>-axis. Each hydroxyl group of each tartrate acts as a donor in an O–H⋯O or O–H⋯N hydrogen bond. One of these is intramolecular, but the other three are intermolecular. These hydrogen bonds link the hydrogen tartrate anions into layers parallel to the <span>ab</span>-plane and also link the anion–cation layers. The protonated N atoms act as donors in N–H⋯O or N–H⋯N hydrogen bonds to the carboxyl groups of the tartrates and to a ring nitrogen atom. These link the cations and anions, as well as providing cation–cation links. The amino N atoms of the cations form N–H⋯O hydrogen bonds to hydroxyl groups of the anions. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®)</p>","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2024-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140883157","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
PDF-5+: a comprehensive powder diffraction file™ for materials characterization PDF-5+：用于材料表征的综合粉末衍射文件
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2024-04-15 DOI: 10.1017/s0885715624000150
Soorya N. Kabekkodu, Anja Dosen, Thomas N. Blanton
{"title":"PDF-5+: a comprehensive powder diffraction file™ for materials characterization","authors":"Soorya N. Kabekkodu, Anja Dosen, Thomas N. Blanton","doi":"10.1017/s0885715624000150","DOIUrl":"https://doi.org/10.1017/s0885715624000150","url":null,"abstract":"For more than 80 years, the scientific community has extensively used International Centre for Diffraction Data's (ICDD®) Powder Diffraction File (PDF®) for material characterization, including powder X-ray diffraction analysis. Historically, PDF was made available for two major material types: one for inorganic analysis and the other for organic analysis. In the early years of the PDF, this two-material approach was implemented due to limited computer capabilities. With Release 2024, ICDD provides a comprehensive database consisting of the entire PDF in one database called PDF-5+, comprised of more than one million entries (1,061,898). The PDF-5+ with a relational database (RDB) construct houses extensive chemical, physical, bibliographic, and crystallographic data, including atomic coordinates and raw data, enabling qualitative and quantitative phase analysis. This wealth of information in one database is advantageous for phase identification, materials characterization, and several data mining applications in materials science. A database of this size needs rigorous data curation and structural and chemical classifications to optimize pattern search/match and characterization methods. Each entry in the PDF has an editorially assigned quality mark. An editorial comment will describe the reason if an entry does not meet the top-quality mark. The editorial processes of ICDD's quality management system are unique in that they are ISO 9001:2015 certified. Among several classifications implemented in PDF-5+, subfiles (such as Bioactive, Pharmaceuticals, Minerals, etc.) directly impact the search/match in minimizing false positives. Scientists with specific field expertise continuously review these subfiles to maintain their quality. This paper describes the features of PDF with an emphasis on the newly released PDF-5+.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2024-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140601681","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 nicarbazin, (C13H10N4O5)(C6H8N2O) 尼卡巴嗪（C13H10N4O5）（C6H8N2O）的晶体结构
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2024-03-18 DOI: 10.1017/s0885715624000125
James A. Kaduk, A. Dosen, Thomas N. Blanton
{"title":"Crystal structure of nicarbazin, (C13H10N4O5)(C6H8N2O)","authors":"James A. Kaduk, A. Dosen, Thomas N. Blanton","doi":"10.1017/s0885715624000125","DOIUrl":"https://doi.org/10.1017/s0885715624000125","url":null,"abstract":"<p>The crystal structure of nicarbazin has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Nicarbazin is a co-crystal of 4,4′-dinitrocarbanilide (DNC) and 2-hydroxy-4,6-dimethylpyrimidine (HDP) molecules. Nicarbazin crystallizes in space group <span>P-1</span> (#2) with <span>a</span> = 6.90659(8), <span>b</span> = 12.0794(4), <span>c</span> = 13.5040(7) Å, <span>α</span> = 115.5709(11), <span>β</span> = 102.3658(6), <span>γ</span> = 91.9270(4)°, <span>V</span> = 982.466(5) Å<span>3</span>, and <span>Z</span> = 2. The DNC and HDP molecules are linked by two strong N–H⋯O and N–H⋯N hydrogen bonds, and the HDP molecules are linked into centrosymmetric dimers by another N–H⋯O hydrogen bond. These strong hydrogen bonds link the molecules into layers parallel to the <span>ab</span>-plane and parallel stacking of both DNC and HDP molecules is prominent in the structure. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).</p>","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2024-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140147353","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 39 issue 1 Cover and Front matter PDJ 第 39 卷第 1 期封面和封底
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2024-03-01 DOI: 10.1017/s0885715624000113
{"title":"PDJ volume 39 issue 1 Cover and Front matter","authors":"","doi":"10.1017/s0885715624000113","DOIUrl":"https://doi.org/10.1017/s0885715624000113","url":null,"abstract":"","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140402666","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 39 issue 1 Cover and Back matter PDJ 第 39 卷第 1 期封面和封底
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2024-03-01 DOI: 10.1017/s0885715624000101
{"title":"PDJ volume 39 issue 1 Cover and Back matter","authors":"","doi":"10.1017/s0885715624000101","DOIUrl":"https://doi.org/10.1017/s0885715624000101","url":null,"abstract":"","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140407924","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
首页 上一页 下一页 尾页
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整，为了账户安全，请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们：info@booksci.cn Book学术提供免费学术资源搜索服务，方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号：481959085
Book学术官方微信