首页 > 最新文献

Powder Diffraction最新文献

英文 中文
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 Q4 MATERIALS SCIENCE, CHARACTERIZATION & TESTING Pub Date : 2023-03-01 DOI: 10.1017/s0885715623000039
Gang Wang
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]
{"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 Q4 MATERIALS SCIENCE, CHARACTERIZATION & TESTING 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 Q4 MATERIALS SCIENCE, CHARACTERIZATION & TESTING Pub Date : 2023-02-20 DOI: 10.1017/S0885715623000040
J. L. Pinto, H. Camargo, N. J. Castellanos
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.
以钼(VI)-二氧化二氯和4,4 ' -二甲基-2,2 ' -联吡啶为原料,在CH2Cl2中制备了二氧化二氯-(4,4 ' -二甲基-2,2 ' -联吡啶)-钼(VI)配合物,得到了透明的绿色溶液。用乙醚沉淀钼配合物,过滤分离,用乙醚洗涤浅绿色固体。XRPD图谱表明,该化合物属于单斜空间群P21/n (No.14),其晶胞参数为a = 12.0225(8) Å, b = 10.3812(9) Å, c = 11.7823(9) Å, β = 103.180(9)°,晶胞体积V = 1431.79 Å3, Z = 4。
{"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 Q4 MATERIALS SCIENCE, CHARACTERIZATION & TESTING Pub Date : 2023-02-20 DOI: 10.1017/S0885715623000052
W. Wisniewski, C. Genevois, E. Véron, M. Allix
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°.
Bragg-Brentano构型中的X射线衍射(“XRD”)是一种非常成熟的方法。然而,关于其重要信息深度的实验证据,即最大深度可以影响从所获得的衍射图评估的信息的微观结构成分,在科学文献中很少。该深度与对致密样品进行的所有XRD测量有关,尤其是层状复合材料和显示结晶织构演变的样品。本文提供了实验确定的显著信息深度的上限和下限:从致密晶体层通过致密非晶玻璃层获得的XRD图谱表明,使用Cu Kα1和Kα2辐射的XRD的显著信息厚度很可能大于48μm,但小于118μm,在密度约为~2.6g/cm3的组成为Mg2Al4Si5O18的材料中。48μm的深度与大于材料层的深度相关,90%的反射X射线起源于2θ=25.8°的材料层。
{"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 Q4 MATERIALS SCIENCE, CHARACTERIZATION & TESTING Pub Date : 2023-01-27 DOI: 10.1017/S0885715622000586
J. Kaduk, S. Gates-Rector, T. Blanton
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®).
利用同步加速器x射线粉末衍射数据对盐酸贝西沙星的晶体结构进行了解析和细化,并利用密度泛函理论技术对其进行了优化。盐酸贝西沙星在P1(#1)空间群中结晶,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, Z = 2。晶体结构近似中心对称。强N-H, Cl氢键沿a轴形成波纹状阶梯状链。每个独立阳离子中的羧酸基团在与相邻羰基的强分子内O - h⋯O氢键中充当供体。粉末图案已提交给ICDD,纳入粉末衍射文件™(PDF®)。
{"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 Q4 MATERIALS SCIENCE, CHARACTERIZATION & TESTING Pub Date : 2023-01-27 DOI: 10.1017/S0885715622000574
J. Kaduk, S. Gates-Rector, T. Blanton
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®).
利用同步加速器X射线粉末衍射数据对奥芬唑的晶体结构进行了求解和细化,并利用密度泛函理论技术对其进行了优化。奥硝唑在空间群P21/c(#14)中结晶,a=18.87326(26),b=10.4033(5),c=7.25089(5)Å,β=91.4688(10)°V=1423.206(10)Å3,Z=4。晶体结构由L形分子的平面部分的堆叠组成,从而形成平行于bc平面的层。只有弱氢键存在。粉末图案已提交给ICDD,以纳入粉末衍射文件™ (PDF®)。
{"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 Q4 MATERIALS SCIENCE, CHARACTERIZATION & TESTING Pub Date : 2023-01-23 DOI: 10.1017/S0885715623000015
W. Zeng, Huashan Liu
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.
用X射线粉末衍射技术合成并研究了一种新的三元化合物Al0.931Ni1.069Sc5。Al0.931Ni1.069Sc5在六方晶系中结晶,具有Al5Co2结构类型,空间群P63/mmc,a=8.8287(3)Å,c=8.6959(4)Å、Z=4和V=587.00Å3,ρcalc=3.538 g/cm3。
{"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
Crystal structure and X-ray powder diffraction data for ruxolitinib 鲁索利替尼的晶体结构和x射线粉末衍射数据
IF 0.5 4区 材料科学 Q4 MATERIALS SCIENCE, CHARACTERIZATION & TESTING Pub Date : 2023-01-23 DOI: 10.1017/S0885715622000604
Chung-Feng Dai, Yuanjiang Pan, Xiurong Hu
X-ray powder diffraction data, unit-cell parameters, and space group for ruxolitinib are reported [a = 8.7211(5) Å, b = 19.6157(15) Å, c = 18.9645(10) Å, β = 90.903(6)°, unit-cell volume V = 3243.85 Å3, Z = 8, and space group P21]. All measured lines were indexed and are consistent with the corresponding space group. No detectable impurities were observed. The single-crystal data of ruxolitinib are also reported [space group P21, a = 8.7110(2) Å, b = 19.5857(4) Å, c = 18.9372(4) Å, β = 90.8570(10)°, unit-cell volume V = 3230.53(10) Å3, Z = 8]. The experimental powder diffraction pattern has been well matched with the simulated pattern derived from the single-crystal data.
本文报道了ruxolitinib的x射线粉末衍射数据、单胞参数和空间群[a = 8.7211(5) Å, b = 19.6157(15) Å, c = 18.9645(10) Å, β = 90.903(6)°,单胞体积V = 3243.85 Å3, Z = 8,空间群P21]。所有测量线都被索引,并与相应的空间组一致。未观察到可检测的杂质。本文还报道了ruxolitinib的单晶数据[空间群P21, a = 8.7110(2) Å, b = 19.5857(4) Å, c = 18.9372(4) Å, β = 90.8570(10)°,单胞体积V = 320.53 (10) Å3, Z = 8]。实验所得的粉末衍射图与模拟所得的单晶衍射图吻合较好。
{"title":"Crystal structure and X-ray powder diffraction data for ruxolitinib","authors":"Chung-Feng Dai, Yuanjiang Pan, Xiurong Hu","doi":"10.1017/S0885715622000604","DOIUrl":"https://doi.org/10.1017/S0885715622000604","url":null,"abstract":"X-ray powder diffraction data, unit-cell parameters, and space group for ruxolitinib are reported [a = 8.7211(5) Å, b = 19.6157(15) Å, c = 18.9645(10) Å, β = 90.903(6)°, unit-cell volume V = 3243.85 Å3, Z = 8, and space group P21]. All measured lines were indexed and are consistent with the corresponding space group. No detectable impurities were observed. The single-crystal data of ruxolitinib are also reported [space group P21, a = 8.7110(2) Å, b = 19.5857(4) Å, c = 18.9372(4) Å, β = 90.8570(10)°, unit-cell volume V = 3230.53(10) Å3, Z = 8]. The experimental powder diffraction pattern has been well matched with the simulated pattern derived from the single-crystal data.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"38 1","pages":"69 - 73"},"PeriodicalIF":0.5,"publicationDate":"2023-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48426740","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
Structural analysis of Ba0.8Sr0.2Ti0.6Zr0.3Mn0.1O3 ceramics Ba0.8Sr0.2Ti0.6Zr0.3Mn0.1O3陶瓷的结构分析
IF 0.5 4区 材料科学 Q4 MATERIALS SCIENCE, CHARACTERIZATION & TESTING Pub Date : 2023-01-20 DOI: 10.1017/S0885715622000598
G. Murugesan, Nandhan K. R., N. Maruthi, A. Muthuraja, Saras Bhaskar, M. Manigandan
Polycrystalline Ba0.8Sr0.2Ti0.6Zr0.3Mn0.1O3 was synthesized by solid-state reaction at 1600°C. The single phase formation of the compound without any impurities was confirmed by the X-ray diffraction technique. The prepared compound crystallized to a cubic structure with a space group of Pm-3m and the refined lattice parameters were a = b = c = 4.0253 Ǻ, α = β = γ = 90°. Rietveld refinement was carried for the powder XRD data using GSAS software and the experimental data peaks were indexed by Powder X software.
采用1600℃固相反应法制备了Ba0.8Sr0.2Ti0.6Zr0.3Mn0.1O3多晶。通过x射线衍射技术证实了该化合物为无杂质的单相结构。制备的化合物结晶为Pm-3m空间群的立方结构,细化晶格参数为a = b = c = 4.0253 Ǻ, α = β = γ = 90°。用GSAS软件对粉末XRD数据进行Rietveld细化,用powder X软件对实验数据峰进行索引。
{"title":"Structural analysis of Ba0.8Sr0.2Ti0.6Zr0.3Mn0.1O3 ceramics","authors":"G. Murugesan, Nandhan K. R., N. Maruthi, A. Muthuraja, Saras Bhaskar, M. Manigandan","doi":"10.1017/S0885715622000598","DOIUrl":"https://doi.org/10.1017/S0885715622000598","url":null,"abstract":"Polycrystalline Ba0.8Sr0.2Ti0.6Zr0.3Mn0.1O3 was synthesized by solid-state reaction at 1600°C. The single phase formation of the compound without any impurities was confirmed by the X-ray diffraction technique. The prepared compound crystallized to a cubic structure with a space group of Pm-3m and the refined lattice parameters were a = b = c = 4.0253 Ǻ, α = β = γ = 90°. Rietveld refinement was carried for the powder XRD data using GSAS software and the experimental data peaks were indexed by Powder X software.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"38 1","pages":"27 - 29"},"PeriodicalIF":0.5,"publicationDate":"2023-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42927026","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 elvitegravir Form II, C23H23ClFNO5 埃尔维替拉韦晶型II,C23H23ClFNO5的晶体结构
IF 0.5 4区 材料科学 Q4 MATERIALS SCIENCE, CHARACTERIZATION & TESTING Pub Date : 2023-01-19 DOI: 10.1017/S0885715622000501
J. Kaduk, S. Gates-Rector, T. Blanton
The crystal structure of elvitegravir Form II has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Elvitegravir Form II crystallizes in space group P21 (#4) with a = 11.54842(7), b = 14.04367(5), c = 13.33333(8) Å, β = 90.0330(6)°, V = 2162.427(14) Å3, and Z = 4. The crystal structure consists of alternating layers of parallel molecules perpendicular to the b-axis. The mean planes of the oxoquinoline ring systems in molecules 1 and 2 are 1(22)-1 and -1(22)1. Between the stacks are layers of the halogenated phenyl rings. These exhibit herringbone stacking. In each molecule, the carboxylic acid group forms a strong intramolecular O–H⋯O hydrogen bond to the nearby carbonyl group. The hydroxyl group of each molecule forms a strong hydrogen bond to the carbonyl group of the carboxylic acid of the other molecule. These O–H⋯O hydrogen bonds link the molecules into dimers, with a graph set R2,2(18) > a > c. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).
利用同步加速器X射线粉末衍射数据求解和细化了艾氏Ⅱ型的晶体结构,并利用密度泛函理论技术对其进行了优化。Elvitegravir II型在空间群P21(#4)中结晶,a=11.54842(7),b=14.04367(5),c=13.33333(8)Å,β=90.0330(6)°,V=2162.427(14)Å3和Z=4。晶体结构由垂直于b轴的平行分子的交替层组成。分子1和2中的氧代喹啉环体系的平均平面为1(22)-1和-1(22)1。叠层之间是卤代苯环层。这些展示了人字形堆叠。在每个分子中,羧酸基团与附近的羰基形成一个强大的分子内O–H…O氢键。每个分子的羟基与另一个分子的羧酸的羰基形成强氢键。这些O–H…O氢键将分子连接成二聚体,图形集为R2,2(18)>a>c。粉末图案已提交给ICDD,以包含在粉末衍射文件中™ (PDF®)。
{"title":"Crystal structure of elvitegravir Form II, C23H23ClFNO5","authors":"J. Kaduk, S. Gates-Rector, T. Blanton","doi":"10.1017/S0885715622000501","DOIUrl":"https://doi.org/10.1017/S0885715622000501","url":null,"abstract":"The crystal structure of elvitegravir Form II has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Elvitegravir Form II crystallizes in space group P21 (#4) with a = 11.54842(7), b = 14.04367(5), c = 13.33333(8) Å, β = 90.0330(6)°, V = 2162.427(14) Å3, and Z = 4. The crystal structure consists of alternating layers of parallel molecules perpendicular to the b-axis. The mean planes of the oxoquinoline ring systems in molecules 1 and 2 are 1(22)-1 and -1(22)1. Between the stacks are layers of the halogenated phenyl rings. These exhibit herringbone stacking. In each molecule, the carboxylic acid group forms a strong intramolecular O–H⋯O hydrogen bond to the nearby carbonyl group. The hydroxyl group of each molecule forms a strong hydrogen bond to the carbonyl group of the carboxylic acid of the other molecule. These O–H⋯O hydrogen bonds link the molecules into dimers, with a graph set R2,2(18) > a > c. 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":"53 - 63"},"PeriodicalIF":0.5,"publicationDate":"2023-01-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44706684","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
期刊
Powder Diffraction
全部 Acc. Chem. Res. ACS Applied Bio Materials ACS Appl. Electron. Mater. ACS Appl. Energy Mater. ACS Appl. Mater. Interfaces ACS Appl. Nano Mater. ACS Appl. Polym. Mater. ACS BIOMATER-SCI ENG ACS Catal. ACS Cent. Sci. ACS Chem. Biol. ACS Chemical Health & Safety ACS Chem. Neurosci. ACS Comb. Sci. ACS Earth Space Chem. ACS Energy Lett. ACS Infect. Dis. ACS Macro Lett. ACS Mater. Lett. ACS Med. Chem. Lett. ACS Nano ACS Omega ACS Photonics ACS Sens. ACS Sustainable Chem. Eng. ACS Synth. Biol. Anal. Chem. BIOCHEMISTRY-US Bioconjugate Chem. BIOMACROMOLECULES Chem. Res. Toxicol. Chem. Rev. Chem. Mater. CRYST GROWTH DES ENERG FUEL Environ. Sci. Technol. Environ. Sci. Technol. Lett. Eur. J. Inorg. Chem. IND ENG CHEM RES Inorg. Chem. J. Agric. Food. Chem. J. Chem. Eng. Data J. Chem. Educ. J. Chem. Inf. Model. J. Chem. Theory Comput. J. Med. Chem. J. Nat. Prod. J PROTEOME RES J. Am. Chem. Soc. LANGMUIR MACROMOLECULES Mol. Pharmaceutics Nano Lett. Org. Lett. ORG PROCESS RES DEV ORGANOMETALLICS J. Org. Chem. J. Phys. Chem. J. Phys. Chem. A J. Phys. Chem. B J. Phys. Chem. C J. Phys. Chem. Lett. Analyst Anal. Methods Biomater. Sci. Catal. Sci. Technol. Chem. Commun. Chem. Soc. Rev. CHEM EDUC RES PRACT CRYSTENGCOMM Dalton Trans. Energy Environ. Sci. ENVIRON SCI-NANO ENVIRON SCI-PROC IMP ENVIRON SCI-WAT RES Faraday Discuss. Food Funct. Green Chem. Inorg. Chem. Front. Integr. Biol. J. Anal. At. Spectrom. J. Mater. Chem. A J. Mater. Chem. B J. Mater. Chem. C Lab Chip Mater. Chem. Front. Mater. Horiz. MEDCHEMCOMM Metallomics Mol. Biosyst. Mol. Syst. Des. Eng. Nanoscale Nanoscale Horiz. Nat. Prod. Rep. New J. Chem. Org. Biomol. Chem. Org. Chem. Front. PHOTOCH PHOTOBIO SCI PCCP Polym. Chem.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
×
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
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 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 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1