Powder Diffraction最新文献

{"title":"Experimental electron density distribution of KZnB3O6 constructed by maximum-entropy method","authors":"Qi Li, Yi Huang, Yanfang Lou, Munan Hao, Shifeng Jin","doi":"10.1017/s0885715623000428","DOIUrl":"https://doi.org/10.1017/s0885715623000428","url":null,"abstract":"<p>The dynamic charge density of KZnB<span>3</span>O<span>6</span>, which contains edge-sharing BO<span>4</span> units, has been characterized using laboratory and synchrotron X-ray diffraction techniques. The experimental electron density distribution (EDD) was constructed using the maximum-entropy method (MEM) from single crystal diffraction data obtained at 81 and 298 K. Additionally, MEM-based pattern fitting (MPF) method was employed to refine the synchrotron powder diffraction data obtained at 100 K. Both the room-temperature single crystal diffraction data and the cryogenic synchrotron powder diffraction data reveal an intriguing phenomenon: the edge-shared B<span>2</span>O<span>2</span> ring exhibits a significant charge density accumulation between the O atoms. Further analysis of high-quality single crystal diffraction data collected at 81 K, with both high resolution and large signal-to-noise ratio, reveals no direct O–O bonding within the B<span>2</span>O<span>2</span> ring. The experimental EDD of KZnB<span>3</span>O<span>6</span> obtained aligns with the results obtained from <span>ab-initio</span> calculations. Our work underscores the importance of obtaining high-quality experimental data to accurately determine EDDs.</p>","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2024-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139762794","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}

{"title":"Adsorption of Ar into zeolite Al-MFI (NH4)","authors":"Colin W. Scherry, James A. Kaduk, Winnie Wong-Ng, Huong Giang T. Nguyen","doi":"10.1017/s0885715623000453","DOIUrl":"https://doi.org/10.1017/s0885715623000453","url":null,"abstract":"The crystal structure of anhydrous Al-MFI (NH<jats:sub>4</jats:sub>) containing adsorbed Ar has been determined and refined using synchrotron X-ray powder diffraction data taken at 90 K, and optimized using density functional theory techniques. Six highly occupied Ar sites almost completely fill the pore volume of the zeolite. Changing the gas flow from Ar to He at 90 K decreases the Ar occupancies of all six sites, but two decrease more than the others. Warming the sample from 90 to 295 K in Ar flow results in further decreases in site occupancies, but five of the original six sites persist.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2024-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139762712","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}

{"title":"X-ray powder diffraction data for three new compounds obtained as a result of CO2 capture","authors":"Klaudia Nowakowska, Wiesław Łasocha","doi":"10.1017/s0885715623000404","DOIUrl":"https://doi.org/10.1017/s0885715623000404","url":null,"abstract":"The field of research related to CO<jats:sub>2</jats:sub> capture is significant and really attractive for sustainable green chemistry. Focusing attention on this topic in our research led to obtaining new compounds based on diamines. As a result of the syntheses carried out using aqueous solutions of diamines exposed to the slow action of carbon dioxide from the air, three new monocarbamates were obtained. X-ray powder diffraction data for the obtained compounds: 12-propCO<jats:sub>2</jats:sub> (C<jats:sub>4</jats:sub>H<jats:sub>10</jats:sub>N<jats:sub>2</jats:sub>O<jats:sub>2</jats:sub>) [<jats:italic>a =</jats:italic> 9.3033(7), <jats:italic>b =</jats:italic> 9.2485(7), <jats:italic>c =</jats:italic> 7.4735(7) <jats:italic>Å</jats:italic>, <jats:italic>β =</jats:italic> 111.214(7)<jats:italic>°</jats:italic>, <jats:italic>V =</jats:italic> 599.46 <jats:italic>Å<jats:sup>3</jats:sup></jats:italic>, <jats:italic>Z = 4</jats:italic>, space group <jats:italic>Ia</jats:italic>]; 13-propCO<jats:sub>2</jats:sub> (C<jats:sub>4</jats:sub>H<jats:sub>10</jats:sub>N<jats:sub>2</jats:sub>O<jats:sub>2</jats:sub>) [<jats:italic>a =</jats:italic> 5.0065(10), <jats:italic>b =</jats:italic> 12.2093(23), <jats:italic>c =</jats:italic> 4.9006(10) <jats:italic>Å</jats:italic>, <jats:italic>β =</jats:italic> 96.457(18)<jats:italic>°</jats:italic>, <jats:italic>V =</jats:italic> 297.65 <jats:italic>Å<jats:sup>3</jats:sup></jats:italic>, <jats:italic>Z = 2,</jats:italic> space group <jats:italic>P</jats:italic>2<jats:sub>1</jats:sub>]; and 13-dytekCO<jats:sub>2</jats:sub> (C<jats:sub>6</jats:sub>H<jats:sub>14</jats:sub>N<jats:sub>2</jats:sub>O<jats:sub>2</jats:sub>) [<jats:italic>a =</jats:italic> 28.374(3), <jats:italic>c =</jats:italic> 5.1726(9) <jats:italic>Å</jats:italic>, <jats:italic>V =</jats:italic> 3606.53 <jats:italic>Å<jats:sup>3</jats:sup></jats:italic>, <jats:italic>Z = 18,</jats:italic> space group <jats:inline-formula> <jats:alternatives> <jats:inline-graphic xmlns:xlink=\"http://www.w3.org/1999/xlink\" mime-subtype=\"png\" xlink:href=\"S0885715623000404_inline1.png\" /> <jats:tex-math>$Rbar{3}$</jats:tex-math> </jats:alternatives> </jats:inline-formula>] are reported in this paper.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2023-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138495279","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}

{"title":"Crystal structure and X-ray powder diffraction data for Lumateperone tosylate","authors":"Jiyong Liu, Dier Shi, Shuna Liu, Xiurong Hu","doi":"10.1017/s0885715623000337","DOIUrl":"https://doi.org/10.1017/s0885715623000337","url":null,"abstract":"X-ray powder diffraction data, unit-cell parameters, and space group for the Lumateperone tosylate, C 24 H 29 FN 3 O⋅C 7 H 7 O 3 S, are reported [ a = 15.5848(10) Å, b = 6.0700(4) Å, c = 31.3201(14) Å, β = 96.544(5)°, V = 2943.58 Å 3 , Z = 4, and space group C 2]. In each case, all measured lines were indexed and were consistent with the corresponding space group. The single-crystal data of Lumateperone tosylate is also reported, respectively [ a = 15.626(3) Å, b = 6.0806(10) Å, c = 31.415(5) Å, β = 96.609(7)°, V = 2965.1(8) Å 3 , Z = 4, and space group C 2]. The experimental powder diffraction pattern has been well matched with the simulated pattern derived from the single-crystal data with preferred orientation in the [002] direction (orientation coefficient = 0.75).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-10-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136262759","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}

{"title":"Synthesis, powder diffraction pattern, crystal structure determination of the pharmaceutical co-crystal of levetiracetam and 3,5-dinitrosalicylic acid","authors":"Lingling Shi, Zhengguo Chen, Hany Kafafy, Zhaoxia Zhang, Guocheng Zhu, Juming Yao, Guoqing Zhang","doi":"10.1017/s0885715623000374","DOIUrl":"https://doi.org/10.1017/s0885715623000374","url":null,"abstract":"( S )-α-Ethyl-2-oxo-1-pyrrolidineacetamide (trade name levetiracetam), a derivative of piracetam, is used clinically as an add-on treatment for partial-onset seizures. In this study, we report the solid-state structure of a new drug co-crystal produced from levetiracetam and 3,5-dinitrosalicylic acid through cooling crystallization. This compound was further characterized by infrared spectroscopy, powder X-ray diffraction, and single-crystal X-ray diffraction. The new co-crystals show a 1:1 stoichiometry and crystallize in the monoclinic system, space group P 2 1 , with cell parameters: a = 9.7709(3) Å, b = 6.2202(2) Å, c = 14.7280(4) Å, α = 90°, β = 96.0340(10)°, γ = 90°, V = 890.16(5) Å 3 , and Z = 2. It is identified that hydrogen bonds are the main interactions between levetiracetam and 3,5-dinitrosalicylic acid, and the contribution of each hydrogen bond in maintaining the stability of the crystal structure was also quantified using Hirshfeld surface analysis.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136113991","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}

{"title":"72nd Annual Denver X-ray Conference Report","authors":"Stephanie Jennings","doi":"10.1017/s0885715623000349","DOIUrl":"https://doi.org/10.1017/s0885715623000349","url":null,"abstract":"An abstract is not available for this content so a preview has been provided. Please use the Get access link above for information on how to access this content.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135386797","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}

{"title":"Synthesis and crystal structure of layered molybdate NH₄Co₂OH(MoO₄)₂⋅H₂O","authors":"Paweł Adamski, Aleksander Albrecht, Dariusz Moszyński","doi":"10.1017/s0885715623000350","DOIUrl":"https://doi.org/10.1017/s0885715623000350","url":null,"abstract":"A new compound NH 4 Co 2 OH(MoO 4 ) 2 ⋅H 2 O was prepared by precipitation of aqueous solutions of cobalt nitrate and ammonium heptamolybdate at pH = 7.5. The crystal structure was identified by X-ray powder diffraction (XRPD) and Rietveld refinement as a known polymorph of layered molybdates (Φ y ) with general formula AT 2 OH(MoO 4 ) 2 ⋅H 2 O ( A = NH 4 + , Na + , K + and T = Zn 2+ , Co 2+ , Cu 2+ , Ni 2+ ) and refined from a model based on that structure. The lattice parameters were refined with R- 3 space group (148) a = 6.1014(2) Å, b = 6.1014(2) Å, c = 21.826(1) Å, α = 90°, β = 90°, and γ = 120°.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135386977","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}

{"title":"PDJ volume 38 issue 3 Cover and Back matter","authors":"","doi":"10.1017/s0885715623000416","DOIUrl":"https://doi.org/10.1017/s0885715623000416","url":null,"abstract":"An abstract is not available for this content so a preview has been provided. As you have access to this content, a full PDF is available via the ‘Save PDF’ action button.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135782658","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}

{"title":"Crystal structure of calcium L-5-methyltetrahydrofolate trihydrate type I, C₂₀H₂₃N₇O₆Ca(H₂O)₃","authors":"James A. Kaduk, Nilan V. Patel, Joseph T. Golab","doi":"10.1017/s0885715623000246","DOIUrl":"https://doi.org/10.1017/s0885715623000246","url":null,"abstract":"The crystal structure of L-5-methyltetrahydrofolate calcium trihydrate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Calcium levomefolate trihydrate crystallizes in space group P 2 1 2 1 2 1 (#19) with a = 7.1706(6), b = 6.5371(5), c = 53.8357(41) Å, V = 2523.58(26) Å 3 , and Z = 4. The structure is characterized by alternating hydrophobic and hydrophilic layers along the c -axis. The Ca cations are 7-coordinate, and share edges to form chains along the b -axis. Each of the water molecules acts as a donor in two hydrogen bonds. The coordinated water molecule makes two strong intermolecular O–H⋯O hydrogen bonds to carboxyl and carbonyl groups. The two zeolitic water molecules form weaker hydrogen bonds, to carbonyl O atoms, ring N atoms, and aromatic C atoms. Several N–H⋯O/N hydrogen bonds, as well as C–H⋯O hydrogen bonds, also contribute to the lattice energy.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135782657","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}

{"title":"<i>Powder Diffraction</i> journal editors Miguel Delgado and Xiaolong Chen awarded the 2023 ICDD Distinguished Fellow award","authors":"Camden Richards Hubbard","doi":"10.1017/s0885715623000325","DOIUrl":"https://doi.org/10.1017/s0885715623000325","url":null,"abstract":"","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135782663","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}