Pub Date : 2024-02-08DOI: 10.1017/s0885715623000428
Qi Li, Yi Huang, Yanfang Lou, Munan Hao, Shifeng Jin
The dynamic charge density of KZnB3O6, which contains edge-sharing BO4 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 B2O2 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 B2O2 ring. The experimental EDD of KZnB3O6 obtained aligns with the results obtained from ab-initio calculations. Our work underscores the importance of obtaining high-quality experimental data to accurately determine EDDs.
利用实验室和同步辐射 X 射线衍射技术对 KZnB3O6 的动态电荷密度进行了表征，KZnB3O6 包含边缘共享的 BO4 单元。室温单晶衍射数据和低温同步辐射粉末衍射数据都揭示了一个有趣的现象：边缘共享的 B2O2 环在 O 原子间表现出显著的电荷密度积累。对在 81 K 温度下采集的高质量单晶衍射数据（具有高分辨率和高信噪比）的进一步分析表明，B2O2 环内没有直接的 O-O 键。KZnB3O6 的实验 EDD 与原子模拟计算的结果一致。我们的工作强调了获得高质量实验数据对准确测定 EDD 的重要性。
{"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}
Pub Date : 2024-02-08DOI: 10.1017/s0885715623000453
Colin W. Scherry, James A. Kaduk, Winnie Wong-Ng, Huong Giang T. Nguyen
The crystal structure of anhydrous Al-MFI (NH4) 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.
我们利用同步辐射 X 射线粉末衍射数据测定并完善了含有吸附 Ar 的无水 Al-MFI (NH4) 的晶体结构，并利用密度泛函理论技术对其进行了优化。六个高度占据的 Ar 位点几乎完全填满了沸石的孔隙。在开氏 90 度时，将气流从氩气改为氦气，会降低所有六个位点的氩气占有率，但其中两个位点的降低幅度更大。将样品在氩气流中的温度从 90 K 升至 295 K 会导致位点占有率进一步降低，但原来六个位点中的五个仍然存在。
{"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}
Pub Date : 2023-11-23DOI: 10.1017/s0885715623000404
Klaudia Nowakowska, Wiesław Łasocha
The field of research related to CO2 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-propCO2 (C4H10N2O2) [a = 9.3033(7), b = 9.2485(7), c = 7.4735(7) Å, β = 111.214(7)°, V = 599.46 Å3, Z = 4, space group Ia]; 13-propCO2 (C4H10N2O2) [a = 5.0065(10), b = 12.2093(23), c = 4.9006(10) Å, β = 96.457(18)°, V = 297.65 Å3, Z = 2, space group P21]; and 13-dytekCO2 (C6H14N2O2) [a = 28.374(3), c = 5.1726(9) Å, V = 3606.53 Å3, Z = 18, space group $Rbar{3}$] are reported in this paper.
与二氧化碳捕获相关的研究领域对于可持续的绿色化学来说是非常重要和有吸引力的。在我们的研究中对这一主题的关注导致了以二胺为基础的新化合物的获得。由于二胺的水溶液暴露在空气中二氧化碳的缓慢作用下进行合成，得到了三种新的单氨基甲酸酯。所得化合物的x射线粉末衍射数据:12-propCO2 (C4H10N2O2) [a = 9.3033(7)， b = 9.2485(7)， c = 7.4735(7) Å， β = 111.214(7)°，V = 599.46 Å3, Z = 4，空间群Ia];13- proco2 (C4H10N2O2) [a = 5.0065(10)， b = 12.2093(23)， c = 4.9006(10) Å， β = 96.457(18)°，V = 297.65 Å3, Z = 2，空间群P21];和13-dytekCO2 (C6H14N2O2) [a = 28.374(3)， c = 5.1726(9) Å， V = 3606.53 Å3, Z = 18，空间群$Rbar{3}$]。
{"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}
Pub Date : 2023-10-27DOI: 10.1017/s0885715623000337
Jiyong Liu, Dier Shi, Shuna Liu, Xiurong Hu
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).
本文报道了甲磺酸Lumateperone tosylate的x射线粉末衍射数据、单位胞参数和空间群[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，空间群C 2]。在每种情况下，所有测量线都被索引，并与相应的空间组一致。本文还报道了甲磺酸Lumateperone tosylate的单晶数据，分别为[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，空间群c 2]。实验粉末衍射图与单晶数据模拟得到的衍射图匹配良好，取向在[002]方向(取向系数= 0.75)。
{"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}
( 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.
(S)-α-乙基-2-氧-1-吡咯烷乙酰胺(商品名左乙拉西坦)是吡拉西坦的衍生物，临床上用作部分发作性癫痫的附加治疗。本文报道了以左乙拉西坦和3,5-二硝基水杨酸为原料，通过冷却结晶法制备的新型药物共晶的固态结构。通过红外光谱、粉末x射线衍射和单晶x射线衍射对该化合物进行了进一步的表征。新共晶呈1:1的化学配比，在单斜晶系p21空间群中结晶，晶胞参数为: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, Z = 2。发现氢键是左乙乙胺与3,5-二硝基水杨酸之间的主要相互作用，并利用Hirshfeld表面分析定量了每个氢键对维持晶体结构稳定性的贡献。
{"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}
Pub Date : 2023-09-28DOI: 10.1017/s0885715623000349
Stephanie Jennings
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{"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}
Pub Date : 2023-09-28DOI: 10.1017/s0885715623000350
Paweł Adamski, Aleksander Albrecht, Dariusz Moszyński
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°.
以硝酸钴和七钼酸铵水溶液为原料，在pH = 7.5的条件下进行沉淀，得到了一种新的化合物nh4 Co 2 OH(moo4) 2⋅H 2o。通过x射线粉末衍射(XRPD)和Rietveld细化鉴定，该晶体结构为已知的层状钼酸盐(Φ y)多晶型，通式为AT 2 OH(MoO 4) 2⋅H 2 O (a = NH 4 +， Na +， K +， T = Zn 2+， Co 2+， Cu 2+， Ni 2+)，并基于该结构建立了模型。晶格参数细化为R- 3空间群(148)a = 6.1014(2) Å， b = 6.1014(2) Å， c = 21.826(1) Å， α = 90°，β = 90°，γ = 120°。
{"title":"Synthesis and crystal structure of layered molybdate NH<sub>4</sub>Co<sub>2</sub>OH(MoO<sub>4</sub>)<sub>2</sub>⋅H<sub>2</sub>O","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}
Pub Date : 2023-09-01DOI: 10.1017/s0885715623000416
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{"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}
Pub Date : 2023-09-01DOI: 10.1017/s0885715623000246
James A. Kaduk, Nilan V. Patel, Joseph T. Golab
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.
利用同步加速器x射线粉末衍射数据对l -5-甲基四氢叶酸三水合钙的晶体结构进行了解析和细化，并利用密度函数技术对其进行了优化。三水合左旋叶酸钙在空间群p21 1 2 1 21 1(#19)中结晶，a = 7.1706(6)， b = 6.5371(5)， c = 53.8357(41) Å， V = 2523.58(26) Å 3, Z = 4。该结构的特点是沿c轴有疏水层和亲水层交替存在。Ca阳离子为7坐标，沿b轴共享边形成链。每个水分子在两个氢键中充当供体。配位的水分子与羧基和羰基形成两个强的O - h⋯O氢键。这两个沸石水分子与羰基O原子、环N原子和芳香C原子形成较弱的氢键。几个N - h⋯O/N氢键，以及C-H⋯O氢键，也有助于晶格能量。
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