Powder Diffraction最新文献_第2页

Powder X-ray diffraction of acalabrutinib dihydrate Form III, C26H23N7O2(H2O)2 阿卡布替尼二水物 Form III（C26H23N7O2(H2O)2）的粉末 X 射线衍射

IF 0.5 4区材料科学

Powder Diffraction Pub Date : 2024-05-27 DOI: 10.1017/s0885715624000265

James A. Kaduk, Megan M. Rost, Anja Dosen, Thomas N. Blanton

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 A2BSi5O12 and ACSi2O6, where A is a monovalent alkali metal cation, B is a divalent cation, and C is a trivalent cation. There are also leucite analogs with analogous tetrahedrally coordinated germanate framework structures. These have general formulae A2BGe5O12 and ACGe2O6. In this paper, the Rietveld refinements of three synthetic Ge-leucite analogs with stoichiometries of AAlGe2O6 (A = K, Rb, Cs) are discussed. KAlGe2O6 is I41/a tetragonal and is isostructural with KAlSi2O6. RbAlGe2O6 and CsAlGe2O6 are $Ibar{4}3d$ cubic and are isostructural with KBSi2O6.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"38 1","pages":""},"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

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":"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 P21 (#4) with a = 7.56032(2), b = 7.35278(2), c = 30.10149(9) Å, β = 90.1992(2)°, V = 1673.312(10) Å3, and Z = 4 at 295 K. The crystal structure consists of alternating layers of cations and anions parallel to the ab-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 a-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 ab-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®)","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"46 1","pages":""},"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

Crystal structure of valbenazine, C24H38N2O4 缬苯嗪（C24H38N2O4）的晶体结构

IF 0.5 4区材料科学

Powder Diffraction Pub Date : 2024-05-06 DOI: 10.1017/s0885715624000198

Tawnee M. Ens, James A. Kaduk, Megan M. Rost, Anja Dosen, Thomas N. Blanton

引用次数: 0

Powder X-ray diffraction of nintedanib esylate hemihydrate, (C31H33N5O4)(C2H5O3S)(H2O)0.5 宁替尼酯半水合物(C31H33N5O4)(C2H5O3S)(H2O)0.5的粉末 X 射线衍射

IF 0.5 4区材料科学

Powder Diffraction Pub Date : 2024-05-03 DOI: 10.1017/s0885715624000186

Tawnee M. Ens, James A. Kaduk, Anja Dosen, Thomas N. Blanton

{"title":"Powder X-ray diffraction of nintedanib esylate hemihydrate, (C31H33N5O4)(C2H5O3S)(H2O)0.5","authors":"Tawnee M. Ens, James A. Kaduk, Anja Dosen, Thomas N. Blanton","doi":"10.1017/s0885715624000186","DOIUrl":"https://doi.org/10.1017/s0885715624000186","url":null,"abstract":"The crystal structure of nintedanib esylate hemihydrate was refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Nintedanib esylate hemihydrate crystallizes in space group P-1 (#2) with a = 11.5137(1), b = 16.3208(4), c = 19.1780(5) Å, α = 69.0259(12), β = 84.4955(8), γ = 89.8319(6)°, V = 3347.57(3) Å3, and Z = 4 at 295 K. Hydrogen bonds are prominent in the crystal structure. The water molecule forms two medium-strength O–H⋯O hydrogen bonds to one of the esylate anions. The protonated nitrogen atom in each cation forms a N–H⋯O hydrogen bond to an esylate anion. The ring N–H groups form strong intramolecular N–H⋯O hydrogen bonds to carbonyl groups. The ring N–H groups form intramolecular N–H⋯O hydrogen bonds to esylate anions. Many C–H⋅⋅⋅O hydrogen bonds (and one C–H⋯N hydrogen bond), with aromatic C–H, methylene groups and methyl groups as donors, are present. The hydrogen bonding patterns of the two cations differ considerably. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®)","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"30 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2024-05-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140826711","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":"300 1","pages":""},"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

引用次数: 0

Determination of two structures of the solvent 3-hydroxypropionitrile crystallized at low temperatures 确定低温结晶的 3-羟基丙腈溶剂的两种结构

IF 0.5 4区材料科学

Powder Diffraction Pub Date : 2024-03-01 DOI: 10.1017/s0885715624000010

Pamela S. Whitfield, Zouina Karkar, Yaser Abu-Lebdeh

{"title":"Determination of two structures of the solvent 3-hydroxypropionitrile crystallized at low temperatures","authors":"Pamela S. Whitfield, Zouina Karkar, Yaser Abu-Lebdeh","doi":"10.1017/s0885715624000010","DOIUrl":"https://doi.org/10.1017/s0885715624000010","url":null,"abstract":"The title compound, 3-hydroxypropionitrile, was crystallized repeatedly in situ inside a quartz capillary using a liquid nitrogen cryostream. The X-ray powder diffraction patterns obtained indicated the presence of two distinct crystalline phases. The cleanest datasets for each of the phases were used to solve the crystal structures via simulated annealing, followed by refinement and optimization via dispersion-corrected density functional theory (DFT) calculations, with a final Rietveld refinement against the experimental data. The two structures appear to correspond to those proposed in a 1960s literature vibrational spectroscopy paper, one being the more stable with a gauche molecular conformation and the second metastable phase more complex with mixed conformations. Dispersion-corrected DFT computation using lattice parameters for both phases obtained from a single 84 K dataset with co-existing phases shows the stable and metastable phases to differ in energy by less than 0.5 kJ mol−1. A comparison of experimental far infrared spectra published in the 1960s with those calculated from the proposed crystal structures provides some independent supporting evidence for the proposed structures.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"2 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140008880","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 indacaterol hydrogen maleate (C24H29N2O3)(HC4H2O4) 马来酸茚达特罗（C24H29N2O3）(HC4H2O4)的晶体结构

IF 0.5 4区材料科学

Powder Diffraction Pub Date : 2024-02-29 DOI: 10.1017/s0885715624000071

James A. Kaduk, Megan M. Rost, Anja Dosen, Thomas N. Blanton

{"title":"Crystal structure of indacaterol hydrogen maleate (C24H29N2O3)(HC4H2O4)","authors":"James A. Kaduk, Megan M. Rost, Anja Dosen, Thomas N. Blanton","doi":"10.1017/s0885715624000071","DOIUrl":"https://doi.org/10.1017/s0885715624000071","url":null,"abstract":"The crystal structure of indacaterol hydrogen maleate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Indacaterol hydrogen maleate crystallizes in space group P-1 (#24) with a = 8.86616(9), b = 9.75866(21), c = 16.67848(36) Å, α = 102.6301(10), β = 94.1736(6), γ = 113.2644(2)°, V = 1273.095(7) Å3, and Z = 2 at 295 K. The crystal structure consists of layers of cations and anions parallel to the ab-plane. Traditional N–H⋯O and O–H⋯O hydrogen bonds link the cations and anions into chains along the a-axis. There is a strong intramolecular charge-assisted O–H⋯O hydrogen bond in the non-planar hydrogen maleate anion. There are also two C–H⋯O hydrogen bonds between the anion and cation. The cation makes a strong N–H⋯O hydrogen bond to the anion, but also acts as a hydrogen bond donor to an aromatic C in another cation. The amino group makes bifurcated N–H⋯O hydrogen bonds, one intramolecular and the other intermolecular. The hydroxyl group acts as a donor to another cation. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"80 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2024-02-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140008817","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 synchrotron X-ray powder reference pattern for the porous pillared cyanonickelate, Ni(3-amino-4,4′-bipyridine)[Ni(CN)4] 多孔柱状氰基镍酸镍（3-氨基-4,4′-联吡啶）[Ni(CN)4]的晶体结构和同步辐射 X 射线粉末参考图谱

IF 0.5 4区材料科学

Powder Diffraction Pub Date : 2024-02-29 DOI: 10.1017/s0885715624000058

W. Wong-Ng, J. Culp, J.A. Kaduk, Y.S. Chen, S. Lapidus

{"title":"Crystal structure and synchrotron X-ray powder reference pattern for the porous pillared cyanonickelate, Ni(3-amino-4,4′-bipyridine)[Ni(CN)4]","authors":"W. Wong-Ng, J. Culp, J.A. Kaduk, Y.S. Chen, S. Lapidus","doi":"10.1017/s0885715624000058","DOIUrl":"https://doi.org/10.1017/s0885715624000058","url":null,"abstract":"The structure of Ni(3-amino-4,4′-bipyridine)[Ni(CN)4] (or known as Ni-BpyNH2) in powder form was determined using synchrotron X-ray diffraction and refined using the Rietveld refinement technique (R = 8.8%). The orthorhombic (Cmca) cell parameters were determined to be a = 14.7218(3) Å, b = 22.6615(3) Å, c = 12.3833(3) Å, V = 4131.29(9) Å3, and Z = 8. Ni-BpyNH2 forms a 3-D network, with a 2-D Ni(CN)4 net connecting to each other via the BpyNH2 ligands. There are two independent Ni sites on the net. The 2-D nets are connected to each other via the bonding of the pyridine “N” atom to Ni2. The Ni2 site is of six-fold coordination to N with relatively long Ni2–N distances (average of 2.118 Å) as compared to the four-fold coordinated Ni1–C distances (average of 1.850 Å). The Ni(CN)4 net is arranged in a wave-like fashion. The functional group, –NH2, is disordered and was found to be in the m-position relative to the N atom of the pyridine ring. Instead of having a unique position, N has ¼ site occupancy in each of the four m-positions. The powder reference diffraction pattern for Ni-BpyNH2 was prepared and submitted to the Powder Diffraction File (PDF) at the International Centre of Diffraction Data (ICDD).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"7 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2024-02-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140008477","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