Pub Date : 2023-09-01DOI: 10.1017/s0885715623000398
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.
{"title":"PDJ volume 38 issue 3 Cover and Front matter","authors":"","doi":"10.1017/s0885715623000398","DOIUrl":"https://doi.org/10.1017/s0885715623000398","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":"135782659","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}
Pub Date : 2023-09-01DOI: 10.1017/s0885715623000234
Gang Wang
An abstract is not available for this content. As you have access to this content, full HTML content is provided on this page. A PDF of this content is also available in through the ‘Save PDF’ action button.
{"title":"Calendar of Short Courses and Workshops","authors":"Gang Wang","doi":"10.1017/s0885715623000234","DOIUrl":"https://doi.org/10.1017/s0885715623000234","url":null,"abstract":"An abstract is not available for this content. As you have access to this content, full HTML content is provided on this page. A PDF of this content is also available in through 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":"135782656","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}
Pub Date : 2023-08-10DOI: 10.1017/s0885715623000271
Tawnee M. Ens, J. Kaduk, A. Došen, T. Blanton
The crystal structure of danofloxacin mesylate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Danofloxacin mesylate crystallizes in space group P1 (#1) with a = 6.77474(8), b = 12.4973(4), c = 12.82826(28) Å, α = 84.8709(29), β = 87.7501(10), γ = 74.9916(4)°, V = 1044.723(11) Å3, and Z = 2. The protonation of the danofloxacin cations was established by the analysis of potential intermolecular interactions and differs from that expected from isolated-cation calculations. The crystal structure consists of alternating layers of cations and anions parallel to the ac-plane. There is parallel stacking of the oxoquinoline rings along the a-axis. The expected N–H⋯O hydrogen bonds between the cations and anions are not present. Each cation makes an N–H⋯O hydrogen bond with the other cation, resulting in zig-zag chains along the a-axis. Both cations have strong intramolecular O–H⋯O hydrogen bonds. There are several C–H⋯O hydrogen bonds between the danofloxacin cations and mesylate anions. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).
利用同步x射线粉末衍射数据对甲磺酸丹诺氟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。甲磺酸达诺氟沙星在P1(#1)空间群中结晶，a = 6.77474(8)， b = 12.4973(4)， c = 12.82826(28) Å， α = 84.8709(29)， β = 87.7501(10)， γ = 74.9916(4)°，V = 1044.723(11) Å3, Z = 2。丹氧氟沙星阳离子的质子化是通过分析潜在的分子间相互作用确定的，与分离阳离子计算的结果不同。晶体结构由平行于ac平面的阳离子和阴离子交替层组成。氧喹啉环沿a轴平行堆叠。阳离子和阴离子之间预期的N-H⋯O氢键不存在。每个阳离子与另一个阳离子形成一个N-H⋯O氢键，形成沿着a轴的锯齿形链。两种阳离子都具有很强的分子内O - h⋯O氢键。danoflo沙星阳离子和甲磺酸阴离子之间有几个C-H⋯O氢键。粉末图案已提交给ICDD®，纳入粉末衍射文件™(PDF®)。
{"title":"Crystal structure of danofloxacin mesylate (C19H21FN3O3)(CH3O3S)","authors":"Tawnee M. Ens, J. Kaduk, A. Došen, T. Blanton","doi":"10.1017/s0885715623000271","DOIUrl":"https://doi.org/10.1017/s0885715623000271","url":null,"abstract":"The crystal structure of danofloxacin mesylate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Danofloxacin mesylate crystallizes in space group P1 (#1) with a = 6.77474(8), b = 12.4973(4), c = 12.82826(28) Å, α = 84.8709(29), β = 87.7501(10), γ = 74.9916(4)°, V = 1044.723(11) Å3, and Z = 2. The protonation of the danofloxacin cations was established by the analysis of potential intermolecular interactions and differs from that expected from isolated-cation calculations. The crystal structure consists of alternating layers of cations and anions parallel to the ac-plane. There is parallel stacking of the oxoquinoline rings along the a-axis. The expected N–H⋯O hydrogen bonds between the cations and anions are not present. Each cation makes an N–H⋯O hydrogen bond with the other cation, resulting in zig-zag chains along the a-axis. Both cations have strong intramolecular O–H⋯O hydrogen bonds. There are several C–H⋯O hydrogen bonds between the danofloxacin cations and mesylate anions. 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":"2023-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46659682","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}
Pub Date : 2023-08-10DOI: 10.1017/s0885715623000313
D. Zulli
{"title":"2023 ICDD® Annual Spring Meetings – A Hybrid Event 20–24 March 2023","authors":"D. Zulli","doi":"10.1017/s0885715623000313","DOIUrl":"https://doi.org/10.1017/s0885715623000313","url":null,"abstract":"","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2023-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49535112","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}
Pub Date : 2023-08-03DOI: 10.1017/s0885715623000301
G. Nénert
A new polymorphic form of sodium selenite pentahydrate is reported in this contribution. We determined its crystal structure from laboratory powder diffraction data recorded at room temperature. It crystallizes in the monoclinic system P21/n with Z = 4. The lattice parameters are a = 15.01473(16) Å, b = 7.03125(7) Å, c = 8.13336(10) Å, β = 98.4458(10)°, and V = 849.345(16) Å3. The crystal structure exhibits a layered structure with isolated 1D chains running along the b-axis.
{"title":"A new polymorphic form of Na2SeO3·5H2O: structure determination from X-ray laboratory powder diffraction","authors":"G. Nénert","doi":"10.1017/s0885715623000301","DOIUrl":"https://doi.org/10.1017/s0885715623000301","url":null,"abstract":"A new polymorphic form of sodium selenite pentahydrate is reported in this contribution. We determined its crystal structure from laboratory powder diffraction data recorded at room temperature. It crystallizes in the monoclinic system P21/n with Z = 4. The lattice parameters are a = 15.01473(16) Å, b = 7.03125(7) Å, c = 8.13336(10) Å, β = 98.4458(10)°, and V = 849.345(16) Å3. The crystal structure exhibits a layered structure with isolated 1D chains running along the b-axis.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2023-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47121380","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}
Pub Date : 2023-07-24DOI: 10.1017/s0885715623000283
J. Reid
Synchrotron powder diffraction data is presented for a series of relatively phase-pure smectite clay mineral standards obtained from the Clay Minerals Society. Rietveld refinement using a model for turbostratic disorder was performed to estimate the lattice parameters and mineral impurities in the smectite standards. Bragg reflection lists and raw data have been provided for inclusion in the Powder Diffraction File.
{"title":"Synchrotron powder diffraction data for some smectite clay mineral standards","authors":"J. Reid","doi":"10.1017/s0885715623000283","DOIUrl":"https://doi.org/10.1017/s0885715623000283","url":null,"abstract":"Synchrotron powder diffraction data is presented for a series of relatively phase-pure smectite clay mineral standards obtained from the Clay Minerals Society. Rietveld refinement using a model for turbostratic disorder was performed to estimate the lattice parameters and mineral impurities in the smectite standards. Bragg reflection lists and raw data have been provided for inclusion in the Powder Diffraction File.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2023-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41723220","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}
Pub Date : 2023-07-20DOI: 10.1017/s0885715623000258
Xiang Xu, Chong Liu, K.-C. Wu, Hongxiang Chen
X-ray powder diffraction data, unit-cell parameters, and space group for the barium copper iodate, Ba2Cu(IO3)6, are reported [a = 7.48540(15) Å, b = 7.51753(19) Å, c = 7.64259(17) Å, α = 98.8823(7)°, β = 95.0749(7)°, γ = 97.6297(7)°, V = 418.528(9) Å3, Z = 1, and space group P $bar{1}$ ]. All measured lines are indexed and are consistent with the corresponding space group. The single-crystal diffraction data of Ba2Cu(IO3)6 are also reported [a = 7.493(3) Å, b = 7.521(6) Å, c = 7.644(5) Å, α = 98.855(18)°, β = 95.060(16)°, γ = 97.62(2)°, V = 419.3(5) Å3, Z = 1, and space group P $bar{1}$ ]. The crystal structure of Ba2Cu(IO3)6 features isolated [Cu(IO3)6]4− anionic clusters separated by Ba2+ cations. The experimental powder diffraction pattern matches well with the simulated pattern derived from the single crystal data.
本文报道了钡-碘酸铜Ba2Cu(IO3)6的x射线粉末衍射数据、单胞参数和空间群[a = 7.48540(15) Å， b = 7.51753(19) Å， c = 7.64259(17) Å， α = 98.8823(7)°，β = 95.0749(7)°，γ = 97.6297(7)°，V = 418.528(9) Å3, Z = 1，空间群P $bar{1}$]。所有测量线都有索引，并与相应的空间组一致。本文还报道了Ba2Cu(IO3)6的单晶衍射数据[a = 7.493(3) Å， b = 7.521(6) Å， c = 7.644(5) Å， α = 98.855(18)°，β = 95.060(16)°，γ = 97.62(2)°，V = 419.3(5) Å3, Z = 1，空间群P $bar{1}$]。Ba2Cu(IO3)6的晶体结构以Ba2+阳离子分隔的[Cu(IO3)6]4−阴离子簇为特征。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 of barium copper iodate Ba2Cu(IO3)6","authors":"Xiang Xu, Chong Liu, K.-C. Wu, Hongxiang Chen","doi":"10.1017/s0885715623000258","DOIUrl":"https://doi.org/10.1017/s0885715623000258","url":null,"abstract":"X-ray powder diffraction data, unit-cell parameters, and space group for the barium copper iodate, Ba2Cu(IO3)6, are reported [a = 7.48540(15) Å, b = 7.51753(19) Å, c = 7.64259(17) Å, α = 98.8823(7)°, β = 95.0749(7)°, γ = 97.6297(7)°, V = 418.528(9) Å3, Z = 1, and space group P\u0000 \u0000 \u0000 $bar{1}$\u0000 \u0000 ]. All measured lines are indexed and are consistent with the corresponding space group. The single-crystal diffraction data of Ba2Cu(IO3)6 are also reported [a = 7.493(3) Å, b = 7.521(6) Å, c = 7.644(5) Å, α = 98.855(18)°, β = 95.060(16)°, γ = 97.62(2)°, V = 419.3(5) Å3, Z = 1, and space group P\u0000 \u0000 \u0000 $bar{1}$\u0000 \u0000 ]. The crystal structure of Ba2Cu(IO3)6 features isolated [Cu(IO3)6]4− anionic clusters separated by Ba2+ cations. The experimental powder diffraction pattern matches well with the simulated pattern derived from the single crystal data.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2023-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41346377","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}
Pub Date : 2023-06-07DOI: 10.1017/s0885715623000192
A. Gorodnova, V. Ivanov, A. Kurkin, A. Dmitrienko
The crystal structure of 5-(3-methoxyphenyl)indoline-2,3-dione (C15H11NO3) was solved and refined using laboratory powder diffraction data and optimized using density functional techniques. The title compound crystallizes in space group Pbca with a = 11.1772(3) Å, b = 7.92536(13) Å, c = 27.0121(7) Å, and V = 2392.82(10) Å3. The asymmetric unit contains one molecule. Isatin molecules are joined into almost flat chains along the a direction by N–H⋯O bonds. The chains are linked into layers by π-stacking interactions. Finally, the third dimension of the crystal is formed by weaker C–H⋯π and C–H⋯O contacts.
{"title":"Crystal structure of 5-(3-methoxyphenyl)indoline-2,3-dione","authors":"A. Gorodnova, V. Ivanov, A. Kurkin, A. Dmitrienko","doi":"10.1017/s0885715623000192","DOIUrl":"https://doi.org/10.1017/s0885715623000192","url":null,"abstract":"The crystal structure of 5-(3-methoxyphenyl)indoline-2,3-dione (C15H11NO3) was solved and refined using laboratory powder diffraction data and optimized using density functional techniques. The title compound crystallizes in space group Pbca with a = 11.1772(3) Å, b = 7.92536(13) Å, c = 27.0121(7) Å, and V = 2392.82(10) Å3. The asymmetric unit contains one molecule. Isatin molecules are joined into almost flat chains along the a direction by N–H⋯O bonds. The chains are linked into layers by π-stacking interactions. Finally, the third dimension of the crystal is formed by weaker C–H⋯π and C–H⋯O contacts.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2023-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43634620","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}
Pub Date : 2023-06-06DOI: 10.1017/s0885715623000180
Tawnee M. Ens, J. Kaduk, Anya Vieira Dosen, T. Blanton
The crystal structure of meglumine diatrizoate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Meglumine diatrizoate crystallizes in space group P21 (#4) with a = 10.74697(4), b = 6.49364(2), c = 18.52774(7) Å, β = 90.2263(3), V = 1292.985(5) Å3, and Z = 2. Two different crystal structures, which yielded essentially identical refinement residuals and positions of the non-H atoms, were obtained. The differences were in the H atom positions and the hydrogen bonding. One structure was 123.0 kJ/mol/cell lower in energy than the other and was adopted for the final description. The crystal structure consists of alternating double layers of cations and anions along the c-axis. The hydrogen bonds link the cations and anions into a three-dimensional framework. Each of the hydrogen atoms on the ammonium nitrogen of the cation acts as a donor in a strong N–H⋯O hydrogen bond. One of these is to a hydroxyl group of another cation, and the other is to the carboxylate group of the anion. Each of the amide nitrogen atoms of the anion forms a strong N–H⋯O intermolecular hydrogen bond, one to a carbonyl and the other to a carboxylate group. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).
{"title":"Crystal structure of meglumine diatrizoate, (C7H18NO5)(C11H8I3N2O4)","authors":"Tawnee M. Ens, J. Kaduk, Anya Vieira Dosen, T. Blanton","doi":"10.1017/s0885715623000180","DOIUrl":"https://doi.org/10.1017/s0885715623000180","url":null,"abstract":"The crystal structure of meglumine diatrizoate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Meglumine diatrizoate crystallizes in space group P21 (#4) with a = 10.74697(4), b = 6.49364(2), c = 18.52774(7) Å, β = 90.2263(3), V = 1292.985(5) Å3, and Z = 2. Two different crystal structures, which yielded essentially identical refinement residuals and positions of the non-H atoms, were obtained. The differences were in the H atom positions and the hydrogen bonding. One structure was 123.0 kJ/mol/cell lower in energy than the other and was adopted for the final description. The crystal structure consists of alternating double layers of cations and anions along the c-axis. The hydrogen bonds link the cations and anions into a three-dimensional framework. Each of the hydrogen atoms on the ammonium nitrogen of the cation acts as a donor in a strong N–H⋯O hydrogen bond. One of these is to a hydroxyl group of another cation, and the other is to the carboxylate group of the anion. Each of the amide nitrogen atoms of the anion forms a strong N–H⋯O intermolecular hydrogen bond, one to a carbonyl and the other to a carboxylate group. 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":"2023-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49655494","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":"Calendar of Short Courses and Workshops","authors":"Gang Wang","doi":"10.1017/s0885715623000210","DOIUrl":"https://doi.org/10.1017/s0885715623000210","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":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41833940","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}
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