IUCrData最新文献

{"title":"Poly[[tetra­aqua­(μ3-4-hy­droxy­pyridine-2,6-di­carboxyl­ato)di-μ2-oxalato-dipraseodymium(III)] 4.29-hydrate]","authors":"Aaqib Khurshid ,&nbsp;Apinpus Rujiwatra ,&nbsp;Thammanoon Chuasaard","doi":"10.1107/S2414314625004560","DOIUrl":"10.1107/S2414314625004560","url":null,"abstract":"<div><div>The title compound [Pr^III₂(HCAM)(ox)₂(H₂O)₄]·4.29H₂O features a two-dimensional coordination polymeric framework of Pr^III with partially deprotonated chelidamic acid (HCAM²⁻) and oxalate (ox²⁻) linkers. The two-dimensional sheets further assemble through hydrogen bonding and π–π inter­actions into three-dimensional supra­molecular architecture.</div></div><div><div>The coordination polymer of crystal formula [Pr^III₂(C₇H₂NO₅)(C₂O₄)₂(H₂O)₄]·4.29H₂O or [Pr^III₂(HCAM)(ox)₂(H₂O)₄]·4.29H₂O was synthesized from praseodymium(III) nitrate in water using chelidamic acid (H₃CAM) and oxalic acid (H₂ox). There are two Pr^III atoms in the asymmetric unit. One metal ion has nine-fold coordination from one pyridyl nitro­gen and eight oxygen atoms from one HCAM²⁻, two ox²⁻, and two coordinating water mol­ecules leading to the formation of a tricapped trigonal {Pr^IIINO₈} prism. The other metal ion is coordinated by ten oxygen atoms from two HCAM²⁻, two ox²⁻, and two coordinating water mol­ecules, forming a bicapped square {Pr^IIIO₁₀} unit. The HCAM²⁻ linker has a μ₂-κ²:κ¹ chelating coordination mode <em>via</em> its carboxyl­ates and N-pyridyl donors, linking the {Pr^IIINO₈} and {Pr^IIIO₁₀} units into infinite chains. The μ₂-κ¹:κ¹:κ¹:κ¹ bridging carboxyl­ates of the ox²⁻ linkers connect adjacent chains into sheets in the <em>ac</em> plane. Adjacent layers further aggregate through inter­molecular hydrogen bonding, most of which involves the water mol­ecules of crystallization, and π–π inter­actions to form a tri-periodic supra­molecular framework. Some of the co-crystallizing water mol­ecules as well as one of the metal-coordinating water mol­ecules are disordered.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (421KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144251686","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"2-Amino-4-ferrocenyl-5-oxo-5,6,7,8-tetra­hydro-4H-chromene-3-carbo­nitrile monohydrate","authors":"Carren Nyapola ,&nbsp;David O. Juma ,&nbsp;Sizwe J. Zamisa ,&nbsp;Eric M. Njogu ,&nbsp;Bernard Omondi","doi":"10.1107/S2414314625004687","DOIUrl":"10.1107/S2414314625004687","url":null,"abstract":"<div><div>The crystal packing is consolidated by O—H⋯N, O—H⋯O, N—H⋯O, and N—H⋯π hydrogen bonds, with the solvent water mol­ecule acting as both donor and acceptor. This results in a two-dimensional hydrogen-bonded network extending parallel to the <em>bc</em> plane.</div></div><div><div>In the title hydrate, [Fe(C₅H₅)(C₁₅H₁₃N₂O₂)]·H₂O, the pendent ferrocenyl substituent is significantly rotated against the chromene backbone, with a torsion angle of 56.8 (2)°. Rotational disorder is observed in one of the Cp rings of the ferrocenyl substituents. The crystal packing is consolidated by a network of O—H⋯N, O—H⋯O, N—H⋯O and N—H⋯π hydrogen bonds, prominently involving a solvent water mol­ecule. The water mol­ecule functions as both a hydrogen-bond donor and acceptor, bridging adjacent mol­ecules, leading to the formation of a layer with a distinctive hydrogen-bonded motif propagating parallel to the <em>bc</em> plane<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (312KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144251678","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"2′-Amino-5′-benzoyl-5-bromo-6′-methyl-2-oxo­spiro­[indoline-3,4′-pyran]-3′-carbo­nitrile","authors":"Farid N. Naghiyev ,&nbsp;Tuncer Hökelek ,&nbsp;Victor N. Khrustalev ,&nbsp;Ali N. Khalilov ,&nbsp;Alebel N. Belay","doi":"10.1107/S2414314625003748","DOIUrl":"10.1107/S2414314625003748","url":null,"abstract":"<div><div>In the title compound, the indoline ring system is almost planar, while the pyran ring is in flattened-boat conformation. In the crystal, N—H⋯O and N—H⋯N hydrogen bonds link the mol­ecules, enclosing <em>R</em>²₂(8) and <em>R</em>²₂(12) ring motifs, into (001) sheets.</div></div><div><div>In the title compound, C₂₁H₁₄BrN₃O₃, the indoline ring system is almost planar, while the pyran ring is in flattened-boat conformation. In the crystal, N—H⋯O and N—H⋯N hydrogen bonds link the mol­ecules, enclosing <em>R</em>²₂(8) and <em>R</em>²₂(12) ring motifs, into (001) sheets.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (256KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144251679","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"4,12-Diselena-5,6,13,14-tetra­aza­tri­cyclo­[9.3.0.03,7]tetra­deca-1(11),3(7),5,13-tetra­ene","authors":"Dieter Schollmeyer ,&nbsp;Heiner Detert","doi":"10.1107/S2414314625003244","DOIUrl":"10.1107/S2414314625003244","url":null,"abstract":"<div><div>Two almost planar 1,2,3-selena­diazo­les are annulated to a cyclo­octa-1,4-diene with a boat–chair conformation, giving the mol­ecule a butterfly shape.</div></div><div><div>In the title com­pound, C₈H₈N₄Se₂, two almost planar 1,2,3-selena­diazo­les are annulated to a cyclo­octa-1,4-diene with a boat–chair conformation, giving the mol­ecule a butterfly shape.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (244KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144251682","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"tert-Butyl [(4-fluoro-3-isopropoxyisoxazol-5-yl)meth­yl](phenyl­sulfon­yl)carbamate","authors":"Mohd Abdul Fatah Abdul Manan ,&nbsp;David B. Cordes","doi":"10.1107/S2414314625003852","DOIUrl":"10.1107/S2414314625003852","url":null,"abstract":"<div><div>The crystal structure of a 4-fluoro­isoxazole compound bearing a sulfonamide functionality is described.</div></div><div><div>The title compound, C₁₈H₂₃FN₂O₆S, a new derivative of a fluoro­isoxazole containing sulfonamide functionality has been structurally characterized. The C—S—N—C_ipr and C—S—N—C_carb (ipr = 3-isopropoxyisoxazole, carb = carbamate) torsion angles are 111.1 (3)° and −70.0 (4)°, respectively. The sulfonamide functional group of this structure features S=O bond lengths of 1.403 (3) and 1.433 (3) Å, an S—N bond length of 1.672 (4) Å, and an S—C bond length of 1.753 (4) Å. The crystal packing features non-classical C—H⋯O hydrogen-bond inter­actions, with the carbonyl atom acting as a bifurcated acceptor, resulting in an <em>R</em>¹₂(8) ring.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (218KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144251677","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Bis(4,4′-bipyridin-1-ium) cis-bis­(1,2-di­cyano-2-sulfido­ethene-1-sulfinato-κ2S,S′)platinate(2−)","authors":"Claire E. Welton ,&nbsp;Eric W. Reinheimer ,&nbsp;Bradley W. Smucker","doi":"10.1107/S2414314625003839","DOIUrl":"10.1107/S2414314625003839","url":null,"abstract":"<div><div>The crystal structure of the title sulfinate-containing platinate salt features cationic chains composed of 4,4′-bipyridin-1-ium surrounding slipped-stacked anions of platinum doubly chelated by a sulfinato ligand.</div></div><div><div>Crystals of the sulfinate-containing platinate salt, (C₁₀H₉N₂)₂[Pt(C₄N₂O₂S₂)₂], were obtained from a solution of [Pt(4,4′-bpy)₂(mnt)] after a long period with minimal light (4,4′-bpy is 4,4′-bi­pyridine and mnt is maleo­nitrile­dithiol­ate). In the crystals, the cations associate via C—H⋯O hydrogen bonds with hydrogen bonded (—H⋯) chains of pyridinium anions. The <em>cis</em>-geometry of the sulfinate around the square-planar platinum atom, coupled with a torsion of one of the rings of the pyridinium, engenders multiple hydrogen bonds between the sulfinate oxygen atoms and the pyridinium hydrogen atoms.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (278KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144251683","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"2-Amino-6-nitro-1,3-benzo­thia­zol-3-ium 3-carb­oxy-4-hy­droxy­benzene-1-sulfonate","authors":"Joseph Tsemeugne ,&nbsp;Didier Forest Kouganou Djossu ,&nbsp;Dieter Schollmeyer ,&nbsp;Pierre Mkounga","doi":"10.1107/S241431462500478X","DOIUrl":"10.1107/S241431462500478X","url":null,"abstract":"<div><div>In the title salt, the cation is protonated at the thia­zole N atom and in the anion, the sulfonate group is deprotonated and an intra­molecular O—H⋯O hydrogen bond occurs. In the crystal, cation-to-anion N—H⋯O and anion-to-anion O—H⋯O hydrogen bonds link the component ions into (101) sheets.</div></div><div><div>In the title salt, C₇H₆N₃O₂S⁺·C₇H₅O₆S⁻, the cation is protonated at the thia­zole N atom and the dihedral angle between the nitro group and its attached benzene ring is 3.6 (4)°. In the anion, the sulfonate group is deprotonated and the dihedral angle between the carb­oxy­lic acid grouping and its attached ring is 7.1 (4)° and an intra­molecular O—H⋯O hydrogen bond occurs. In the crystal, cation-to-anion N—H⋯O and anion-to-anion O—H⋯O hydrogen bonds link the component ions into (101) sheets. Aromatic π–π stacking and weak C—H⋯O and C—H⋯S inter­actions also occur.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (220KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144251680","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"N,N′-[Oxybis(benzene-4,1-di­yl)]diacetamide","authors":"Rao M. Uppu ,&nbsp;Ogad A. Agu ,&nbsp;Sainath Babu ,&nbsp;Patrick F. Mensah ,&nbsp;Frank R. Fronczek","doi":"10.1107/S2414314625003840","DOIUrl":"10.1107/S2414314625003840","url":null,"abstract":"<div><div>In the title compound, the phenyl groups are twisted away from coplanarity with the ether linkage, forming a dihedral angle of 59.49 (4)° with each other. In the crystal, the acetamide N—H groups form inter­molecular N—H⋯O hydrogen bonds to acetamide O atom, with both NH groups donating to the same mol­ecule. Thus, ladder-like chains exist in the [101] direction.</div></div><div><div>In the title compound, C₁₆H₁₆N₂O₃, the phenyl groups are twisted away from coplanarity with the ether linkage, forming a dihedral angle of 59.49 (4)° with each other. The ether oxygen atom lies somewhat out of both phenyl planes, by 0.066 (2) and 0.097 (2) Å. The acetamide substituents have quite different conformations with respect to the phenyl groups on either side of the mol­ecule. On one side, the C—C—N—C torsion angle is 21.0 (2)°, while on the other side it is 76.4 (2)°. In the crystal, the acetamide N—H groups form inter­molecular N—H⋯O hydrogen bonds to acetamide O atom, with both NH groups donating to the same mol­ecule. Thus, ladder-like chains exist in the [101] direction. One of the methyl groups has its H atoms disordered into two orientations, and the crystal chosen for data collection was found to be twinned.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (193KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144251775","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"2-(3-Hy-droxy-phen-yl)-4,5-diphenyl-1<i>H</i>-imidazol-3-ium hemioxalate ethanol monosolvate.","authors":"Peter Solo, M Arockia Doss","doi":"10.1107/S2414314625003153","DOIUrl":"https://doi.org/10.1107/S2414314625003153","url":null,"abstract":"","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 Pt 4","pages":"x250315"},"PeriodicalIF":0.0,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12054753/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144051538","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Mg20.66Al12.24Zn20.04","authors":"Jingchao Yu ,&nbsp;Yibo Liu ,&nbsp;Huizi Liu ,&nbsp;Bin Wen ,&nbsp;Lifeng Zhang ,&nbsp;Changzeng Fan","doi":"10.1107/S2414314625003062","DOIUrl":"10.1107/S2414314625003062","url":null,"abstract":"<div><div>The title single-crystal (icosa­magnesium dodeca­aluminium icosa­zinc), was obtained during the synthesis of an Mg–Al–Zn alloy at high pressure and temperature. There are significant difference between the current model and that of previous studies.</div></div><div><div>The title single-crystal (icosa­magnesium dodeca­aluminium icosa­zinc), was obtained during the synthesis of an Mg–Al–Zn alloy at high pressure and temperature. It crystallizes in space group <em>Im</em>3 (No. 204) with seven distinct metal-atom sites: three are occupied by aluminium and zinc, one by zinc and magnesium and three by magnesium (two partially occupied). One of the Al/Zn sites has icosa­hedral coordination. There are significant difference between the current model and that of previous studies [Montagné &amp; Tillard (2016<span><span>#</span></span>). <em>J. Alloys Compd.</em><strong>656</strong>, 159–165].<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (192KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 4","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144049594","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}