Acta Crystallographica Section E: Crystallographic Communications最新文献

{"title":"Syntheses and crystal structures of the imides 4-(2-phenyl­eth­yl)- and 4-[2-(4-hy­droxy­phen­yl)eth­yl]-4-aza­tetra­cyclo­[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione","authors":"Jonathan P. Bajko ,&nbsp;Richard J. Staples ,&nbsp;Shannon M. Biros","doi":"10.1107/S2056989024011253","DOIUrl":"10.1107/S2056989024011253","url":null,"abstract":"<div><div>The crystal structures of the title compounds feature C—H⋯π inter­actions as well as O—H⋯O and C—H⋯O hydrogen bonds.</div></div><div><div>The syntheses and characterization (NMR and XRD) of two substituted [2.2.2]bi­cyclo­octene ring systems are described here. The cyclo­hexene rings of these systems adopt a nearly perfect boat conformation according to analysis using Cremer–Pople parameters. Both structures contain a nearly planar imide ring that is oriented <em>endo</em> relative to a bridgehead cyclo­propyl ring. 4-(2-Phenyl­eth­yl)-4-aza­tetra­cyclo­[5.3.2.0^2,6.0^8,10]dodec-11-ene-3,5-dione, C₁₉H₁₉NO₂, is substituted with a phenylethyl group that hosts C—H⋯π inter­actions in the crystal. 4-[2-(4-Hy­droxy­phen­yl)eth­yl]-4-aza­tetra­cyclo­[5.3.2.0^2,6.0^8,10]dodec-11-ene-3,5-dione, C₁₉H₁₉NO₃, bears a 4-hy­droxy­phenylethyl group on the imide ring and contains O—H⋯O and C—H⋯O hydrogen bonds.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 12","pages":"Pages 1318-1321"},"PeriodicalIF":0.5,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143130064","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":"Crystal structure of the 1:1 cocrystal 5,5′-(triaz-1-ene-1,3-di­yl)bis­(3-nitro-1H-1,2,4-triazole)–tri­ethylammonium nitrate","authors":"Matthew Gettings ,&nbsp;Matthias Zeller ,&nbsp;Davin Piercey","doi":"10.1107/S205698902401096X","DOIUrl":"10.1107/S205698902401096X","url":null,"abstract":"<div><div>The tri­ethyl­ammonium nitrate cocrystal of 5,5′-(triaz-1-ene-1,3-di­yl)bis­(3-nitro-1<em>H</em>-1,2,4-triazole), obtained unintentionally from 3-amino-5-nitro-1,2,4-triazole (ANTA), exhibits extensive hydrogen bonding and modulation by pseudo-translation with <em>Z</em>* = 4.</div></div><div><div>The tri­ethyl­ammonium nitrate cocrystal of 5,5′-(triaz-1-ene-1,3-di­yl)bis­(3-nitro-1<em>H</em>-1,2,4-triazole), C₄H₃N₁₁O₄·C₆H₁₆N·NO₃ (<strong>3</strong>), was obtained unintentionally as the product of an attempted synthesis of a heterocyclic <em>C</em>-bromo­nitrilimine from 3-amino-5-nitro-1,2,4-triazole (ANTA). In the solid state at 150 K, the structure of <strong>3</strong> is modulated by a pseudo-translation along [010] with <em>Z</em>* = 4 (<em>Z</em> = 8 in <em>P</em>1). Exact translational symmetry is broken by a slight modulation of the triazene mol­ecules and nitrate anions, and by disorder of two of the four tri­ethyl­ammonium cations. An extensive hydrogen-bonding network connects the components of the structure and enables a relatively high density of 1.516 g cm⁻³. This feature, as well as its high nitro­gen content, make this rare triazene-bridged 1,2,4-triazole and possible related similar compounds of inter­est as potential energetic materials.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 12","pages":"Pages 1302-1307"},"PeriodicalIF":0.5,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129746","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":"Crystal structure, Hirshfeld surface analysis, DFT and mol­ecular docking studies of ethyl 5-amino-2-bromo­isonicotinate","authors":"Harish Kumar Mahadevaiah ,&nbsp;Harishkumar Shivanna ,&nbsp;Anil Kumar Hanumaiah ,&nbsp;Devarajegowda Hirehalli Chikkegowda ,&nbsp;Palakshamurthy Bandrehalli Siddagangaiah","doi":"10.1107/S2056989024010594","DOIUrl":"10.1107/S2056989024010594","url":null,"abstract":"<div><div>Theoretical and experimental structural studies of the title compound were undertaken using X-ray and DFT methods. The inter­actions present in the crystal were analyzed using Hirshfeld surface and MEP surface analysis. Docking studies with a covid-19 main protease (PDB ID: 6LU7) as the target receptor indicate that the synthesized compound may be a potential candidate for pharmaceutical applications.</div></div><div><div>In the title compound, C₈H₉BrN₂O₂, the C—O—C—C torsion angle between isonicotine and the ethyl group is 180.0 (2)°. Intra­molecular N—H⋯O and C—H⋯O inter­actions consolidate the mol­ecular structure. In the crystal, N—H⋯N inter­action form <em>S</em>(5) zigzag chains along [010]. The most significant contributions to the Hirshfeld surface arise from H⋯H (33.2%), Br⋯H/H⋯Br (20.9%), O⋯H/H⋯O (11.2%), C⋯H/H⋯C (11.1%) and N⋯H/H⋯N (10%) contacts. The topology of the three-dimensional energy frameworks was generated using the B3LYP/6–31 G(d,p) model to calculate the total inter­action energy. The net inter­action energies for the title compound are <em>E</em>_ele = 59.2 kJ mol⁻¹, <em>E</em>_pol = 15.5 kJ mol⁻¹, <em>E</em>_dis = 140.3 kJ mol⁻¹ and <em>E</em>_rep = 107.2 kJ mol⁻¹ with a total inter­action energy <em>E</em>_tot of 128.8 kJ mol⁻¹. The mol­ecular structure was optimized by density functional theory (DFT) at the B3LYP/6–311+G(d,p) level and the theoretical and experimentally obtained parameters were compared. The frontier mol­ecular orbitals HOMO and LUMO were generated, giving an energy gap Δ<em>E</em> of 4.0931 eV. The MEP was generated to identify active sites in the mol­ecule and mol­ecular docking studies carried out with the title compound (ligand) and the covid-19 main protease PDB ID: 6LU7, revealing a moderate binding affinity of −5.4 kcal mol⁻¹.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 12","pages":"Pages 1274-1279"},"PeriodicalIF":0.5,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129253","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":"Synthesis, crystal structure and Hirshfeld surface analysis of N-(4-meth­oxy­phen­yl)picolinamide","authors":"Dilnoza Burieva ,&nbsp;Batirbay Torambetov ,&nbsp;Sarvinoz Bobonazarova ,&nbsp;Anvar Abdushukurov ,&nbsp;Tursinali Kholikov ,&nbsp;Akram A Khan ,&nbsp;Jamshid Ashurov ,&nbsp;Mukhriddin Yusufov","doi":"10.1107/S2056989024010843","DOIUrl":"10.1107/S2056989024010843","url":null,"abstract":"<div><div>The mol­ecular and crystal structure of <em>N</em>-(4-meth­oxy­phen­yl)picolinamide were studied and Hirshfeld surfaces and fingerprint plots were generated to investigate various inter­molecular inter­actions.</div></div><div><div>The synthesis, crystal structure, and Hirshfeld surface analysis of <em>N</em>-(4-meth­oxy­phen­yl)picolinamide (MPPA), C₁₃H₁₂N₂O₂, are presented. MPPA crystallizes in the monoclinic space group <em>P</em>2₁/<em>n</em>, with a single mol­ecule in the asymmetric unit. Structural analysis reveals that all non-hydrogen atoms are nearly coplanar, and the mol­ecule exhibits two intra­molecular hydrogen bonds that stabilize its conformation. Supra­molecular features include significant inter­molecular inter­actions, primarily C—H⋯π and various hydrogen bonds, contributing to the overall crystal cohesion, as confirmed by energy framework calculations yielding a total inter­action energy of −138.3 kJ mol⁻¹. Hirshfeld surface analysis indicates that H⋯H inter­actions dominate, followed by C⋯H and O⋯H inter­actions, highlighting the role of van der Waals forces and hydrogen bonding in crystal packing.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 12","pages":"Pages 1293-1297"},"PeriodicalIF":0.5,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143130063","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":"Crystal structure, Hirshfeld surface, DFT and mol­ecular docking studies of 2-{4-[(E)-(4-acetylphen­yl)diazen­yl]phen­yl}-1-(5-bromo­thio­phen-2-yl)ethanone; a compound with bromine⋯oxygen-type contacts","authors":"S. Santhosh Kumar ,&nbsp;H.T Srinivasa ,&nbsp;M. Harish Kumar ,&nbsp;H. C. Devarajegowda ,&nbsp;B. S. Palakshamurthy","doi":"10.1107/S2056989024010776","DOIUrl":"10.1107/S2056989024010776","url":null,"abstract":"<div><div>The crystal structure of the title non-liquid crystal compound is consolidated by C—Br⋯O=C type contacts running continuously along the [001] direction.</div></div><div><div>The title compound, C₁₉H₁₃BrN₂O₃S, a non-liquid crystal mol­ecule, crystallizes in the ortho­rhom­bic system, space group <em>Pna</em>2₁. The torsion angles associated with ester and azo groups are −177.0 (4)°, -anti-periplanar, and 179.0 (4)°, +anti-periplanar, respectively. The packing is consolidated by a weak C—Br⋯O=C contact, forming infinite chains running along the [001] direction. A Hirshfeld surface analysis revealed that the major contributions to the crystal surface are from H⋯H, C⋯H/H⋯C, O⋯H/H⋯O, Br⋯H/H⋯Br and S⋯H/H⋯S inter­actions. The computed three-dimensional energy inter­actions using the basis set B3LYP631-G(d,p) show that <em>E_dis</em> (217.6 kJ mol⁻¹) is the major component in the structure. The DFT calculations performed at the B3LYP/6–311+ G(d,p) level indicate that the energy gap between HOMO and LUMO is 3.6725 (2) eV. The mol­ecular electrostatic potential (MEP) map generated supports the existence of the Br⋯O type contact, formed between the electrophilic site of the bromine atom and the nucleophilic site of the ketonic oxygen atom. The mol­ecular docking between the ligand and the <em>Mycobacterium Tuberculosis</em> (PDB ID:1HZP) receptor shows a good binding affinity value of −8.5 kcal mol⁻¹.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 12","pages":"Pages 1308-1312"},"PeriodicalIF":0.5,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129891","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":"Crystal structure of 1-(1-chloro­eth­yl)-6,7-dimeth­oxy-1,2,3,4-tetra­hydro­isoquinolinium chloride","authors":"Ziroat E. Urunbaeva ,&nbsp;Kambarali K. Turgunov ,&nbsp;Abdusalom Sh. Saidov ,&nbsp;Valentina I. Vinogradova","doi":"10.1107/S2056989024011277","DOIUrl":"10.1107/S2056989024011277","url":null,"abstract":"<div><div>The title compound crystallizes in the monoclinic <em>P</em>2₁/<em>c</em> (No. 14) space group. The asymmetric unit of the crystal contains one independent mol­ecule with an <em>1R</em>, <em>11R</em> configuration of chiral carbon atoms.</div></div><div><div>1-(1-Chloro­eth­yl)-6,7-dimeth­oxy-1,2,3,4-tetra­hydro­iso­quinoline was synthesized through the reaction of homoveratryl­amine with racemic lactic acid. The formation of two enanti­omers, <em>RR</em> and <em>SS</em>, was detected by performing X-ray diffraction analysis on their chloride salts. The asymmetric unit of the crystal consists of a C₁₃H₁₉ClNO₂⁺ mol­ecular cation and a Cl⁻ anion. Two protonated enanti­omers of the title compound, with <em>RR</em> and <em>SS</em> configurations of the chiral atoms, are connected into hydrogen-bonded dimers bridged by Cl⁻ anions. Weak C—H⋯Cl inter­actions lead to the formation of a chain running along the <em>a-</em>axis direction of the unit cell, which corresponds to the longest dimension (the preferential growth direction) of the needle-shaped monocrystal. The crystal studied was refined as a two-component twin.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 12","pages":"Pages 1322-1325"},"PeriodicalIF":0.5,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129250","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":"Variable temperature studies of tetra­pyridine­silver(I) hexa­fluoro­phosphate and tetra­pyridine­silver(I) hexa­fluoro­anti­monate","authors":"Alice G. McNelly ,&nbsp;Kirsten E. Christensen ,&nbsp;Amber L. Thompson","doi":"10.1107/S2056989024006972","DOIUrl":"10.1107/S2056989024006972","url":null,"abstract":"<div><div>Structures of tetra­pyridine­silver(I) hexa­fluoro­phosphate and tetra­pyridine silver(I) hexa­fluoro­anti­monate are reported from data collected at 300 K and 100 K.</div></div><div><div>As part of a larger study into phase transitions, the structures of tetra­pyridine­silver(I) hexa­fluoro­phosphate, [Ag(C₅H₅N)₄](PF₆) or AgPy₄PF₆, and tetra­pyridine­silver(I) hexa­fluoro­anti­monate, [Ag(C₅H₅N)₄](SbF₆) or AgPy₄SbF₆, were determined at 300 and 100 K from single-crystal X-ray diffraction. The compounds are isostructural, crystallizing in the space group <em>I</em><blockquote><div><figure><img></figure></div></blockquote> with <em>Z</em>′ = 1/4. Over the temperature range studied no evidence of a phase change was found. The dihedral angles between the pyridine rings are compared with similar cations from the literature and discussed.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 12","pages":"Pages 1326-1330"},"PeriodicalIF":0.5,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129254","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":"Crystal structure and Hirshfeld surface analysis of (2,7-di­eth­oxy­naphthalene-1,8-di­yl)bis­[(4-bromophen­yl)methanone]","authors":"Kun Li ,&nbsp;Jiali Yao ,&nbsp;Hiroaki Iitsuka ,&nbsp;Noriyuki Yonezawa ,&nbsp;Akiko Okamoto","doi":"10.1107/S205698902401123X","DOIUrl":"10.1107/S205698902401123X","url":null,"abstract":"<div><div>In the title compound, the two 4-bromo­benzoyl groups are attached in a non-coplanar fashion to the naphthalene ring system and are oriented in opposite directions.</div></div><div><div>The title compound, C₂₈H₂₂Br₂O₄, crystallizes in the monoclinic space group <em>P</em>2₁/<em>c</em> at 193 K. The two 4-bromo­benzoyl groups are attached in a non-coplanar fashion to the naphthalene ring system and are oriented in opposite directions. The two 4-bromo­benzene rings are tilted almost symmetrically with respect to the naphthalene ring system. The crystal packing features several kinds of non-classical hydrogen bonds such as C—H⋯<em>X</em> (<em>X</em> = polar atom), in which the C—H group acts as a hydrogen-atom donor, and C—H⋯π inter­actions. The two-dimensional fingerprint plots generated in a Hirshfeld surface analysis show non-classical hydrogen bonding with short contacts involving the bromo group.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 12","pages":"Pages 1313-1317"},"PeriodicalIF":0.5,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129255","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":"Crystal structure and Hirshfeld surface analysis of bis­(benzoyl­acetonato)(ethanol)dioxidouranium(VI)","authors":"Xolida Jabborova ,&nbsp;Xusnida Tursinboyeva ,&nbsp;Bakhtigul Ruzieva ,&nbsp;Kambarali Turgunov ,&nbsp;Jamshid Ashurov ,&nbsp;Akmaljon Tojiboev ,&nbsp;Shahlo Daminova","doi":"10.1107/S2056989024010417","DOIUrl":"10.1107/S2056989024010417","url":null,"abstract":"<div><div>In the complex, the ligand binds to the metal through an oxygen atom. The geometry of the seven-coordinate U atom is penta­gonal bipyramidal, with the uranyl O atoms in apical positions.</div></div><div><div>A new uranium metal–organic complex salt, [U(C₁₀H₉O₂)₂O₂(C₂H₆O)], with benzoyl acetone, namely, bis­(benzoyl­acetonato)(ethanol)dioxidouranium(VI), was synthesized. The compound has monoclinic <em>P</em>2₁/<em>n</em> symmetry. The geometry of the seven-coordinate U atom is penta­gonal bipyramidal, with the uranyl oxygen atoms in apical positions. In the complex, the ligands bind to the metal through oxygen atoms. Additional weak O—H⋯O contacts between the cations and anions consolidate the three-dimensional arrangement of the structure. On the Hirshfeld surface, the largest contributions come from the short contacts such as van der Waals forces, including H⋯H, O⋯H and C⋯H. Inter­actions including C⋯C and O⋯C contacts were also observed; however, their contribution to the overall cohesion of the crystal structure is minor. A packing analysis was performed to check the strength of the crystal packing.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 12","pages":"Pages 1250-1254"},"PeriodicalIF":0.5,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129252","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":"Crystal structures of six miscellaneous products arising from the oxidation of precursors R1R2R3PEAuX (R = tert-butyl or isopropyl; E = S or Se; X = Cl, Br or I)","authors":"Daniel Upmann ,&nbsp;Dirk Bockfeld ,&nbsp;Peter G. Jones","doi":"10.1107/S2056989024010788","DOIUrl":"10.1107/S2056989024010788","url":null,"abstract":"&lt;div&gt;&lt;div&gt;Various compounds involving phosphane chalcogenides (or their derivatives) and gold have been characterized; their packing is analysed in terms of weak hydrogen bonds and halogen⋯chalcogen contacts.&lt;/div&gt;&lt;/div&gt;&lt;div&gt;&lt;div&gt;Compound &lt;strong&gt;1&lt;/strong&gt;, (disulfane-1,2-di­yl)bis­(&lt;em&gt;tert&lt;/em&gt;-butyl­diiso­propyl­phospho­nium) bis­[tetra­chlorido­aurate(III)], (&lt;sup&gt;&lt;em&gt;t&lt;/em&gt;&lt;/sup&gt;Bu&lt;sup&gt;&lt;em&gt;i&lt;/em&gt;&lt;/sup&gt;Pr&lt;sub&gt;2&lt;/sub&gt;P)&lt;sub&gt;2&lt;/sub&gt;S&lt;sub&gt;2&lt;/sub&gt;·[AuCl&lt;sub&gt;4&lt;/sub&gt;]&lt;sub&gt;2&lt;/sub&gt;, contains the first structurally characterized dication of the form {(&lt;em&gt;R&lt;/em&gt;&lt;sub&gt;3&lt;/sub&gt;P)&lt;sub&gt;2&lt;/sub&gt;&lt;em&gt;E&lt;/em&gt;}&lt;sub&gt;2&lt;/sub&gt;&lt;sup&gt;2+&lt;/sup&gt;. The ions are linked by S⋯Cl contacts and C—H&lt;sub&gt;methine&lt;/sub&gt;⋯Cl hydrogen bonds to form ribbons of residues parallel to the &lt;em&gt;a&lt;/em&gt; axis. Compound &lt;strong&gt;2&lt;/strong&gt; is bis­(di-&lt;em&gt;tert&lt;/em&gt;-butyl­iso­propyl­phosphine sulfide-κ&lt;em&gt;S&lt;/em&gt;)gold(I) triiodide/di­iodido­aurate(I)(0.905/0.095), [Au(C&lt;sub&gt;11&lt;/sub&gt;H&lt;sub&gt;25&lt;/sub&gt;PS)&lt;sub&gt;2&lt;/sub&gt;][AuI&lt;sub&gt;2&lt;/sub&gt;]&lt;sub&gt;0.095&lt;/sub&gt;(I&lt;sub&gt;3&lt;/sub&gt;)&lt;sub&gt;0.905&lt;/sub&gt;, or [(&lt;sup&gt;&lt;em&gt;t&lt;/em&gt;&lt;/sup&gt;Bu&lt;sub&gt;2&lt;/sub&gt;&lt;sup&gt;&lt;em&gt;i&lt;/em&gt;&lt;/sup&gt;PrPS)&lt;sub&gt;2&lt;/sub&gt;Au]I&lt;sub&gt;3&lt;/sub&gt; with 9.5% of the triiodide replaced by di­iodido­aurate(I). Chains of alternating anions and cations parallel to [110] are formed by two S⋯I contacts. Compound &lt;strong&gt;3&lt;/strong&gt; is bis­(&lt;em&gt;tert&lt;/em&gt;-butyl­diiso­propyl­phosphine sulfide-κ&lt;em&gt;S&lt;/em&gt;)gold(I) triiodide/di­iodido­aurate(I)(0.875/0.125), [Au(C&lt;sub&gt;10&lt;/sub&gt;H&lt;sub&gt;23&lt;/sub&gt;PS)&lt;sub&gt;2&lt;/sub&gt;][AuI&lt;sub&gt;2&lt;/sub&gt;]&lt;sub&gt;0.125&lt;/sub&gt;(I&lt;sub&gt;3&lt;/sub&gt;)&lt;sub&gt;0.875&lt;/sub&gt; or [(&lt;sup&gt;&lt;em&gt;t&lt;/em&gt;&lt;/sup&gt;Bu&lt;sup&gt;&lt;em&gt;i&lt;/em&gt;&lt;/sup&gt;Pr&lt;sub&gt;2&lt;/sub&gt;PS)&lt;sub&gt;2&lt;/sub&gt;Au]I&lt;sub&gt;3&lt;/sub&gt; with 12.5% of the triiodide replaced by di­iodo­aurate(I). Chains parallel to [101] are formed by two S⋯I contacts. Compound &lt;strong&gt;4&lt;/strong&gt;, bis­(di-&lt;em&gt;tert&lt;/em&gt;-butyl­iso­propyl­phosphine sulfide-κ&lt;em&gt;S&lt;/em&gt;)gold(I) hepta­iodide, [Au(C&lt;sub&gt;11&lt;/sub&gt;H&lt;sub&gt;25&lt;/sub&gt;PS)&lt;sub&gt;2&lt;/sub&gt;]I&lt;sub&gt;7&lt;/sub&gt; or [(&lt;sup&gt;&lt;em&gt;t&lt;/em&gt;&lt;/sup&gt;Bu&lt;sub&gt;2&lt;/sub&gt;&lt;sup&gt;&lt;em&gt;i&lt;/em&gt;&lt;/sup&gt;PrPS)&lt;sub&gt;2&lt;/sub&gt;Au]I&lt;sub&gt;3&lt;/sub&gt;·2I&lt;sub&gt;2&lt;/sub&gt;, is formally the bis-diiodine adduct of &lt;strong&gt;3&lt;/strong&gt;, uncontaminated by di­iodido­aurate(I). The cations and anions display crystallographic twofold symmetry. The unbranched I&lt;sub&gt;7&lt;/sub&gt;&lt;sup&gt;−&lt;/sup&gt; groups, I—I⋯I—I—I⋯I—I, are bent at the third and fifth atoms. The anions are linked by two S⋯I contacts to form a layer structure parallel to the &lt;em&gt;bc&lt;/em&gt; plane. In all three structures &lt;strong&gt;2&lt;/strong&gt;–&lt;strong&gt;4&lt;/strong&gt;, there are also weak C—H&lt;sub&gt;methine&lt;/sub&gt;⋯I contacts. Compound &lt;strong&gt;5&lt;/strong&gt;, di­bromido­(di-&lt;em&gt;tert&lt;/em&gt;-butyl­dithio­phosphato-κ&lt;sup&gt;2&lt;/sup&gt;&lt;em&gt;S&lt;/em&gt;,&lt;em&gt;S&lt;/em&gt;′)gold(III), [AuBr&lt;sub&gt;2&lt;/sub&gt;(C&lt;sub&gt;8&lt;/sub&gt;H&lt;sub&gt;18&lt;/sub&gt;PS&lt;sub&gt;2&lt;/sub&gt;)] or [AuBr&lt;sub&gt;2&lt;/sub&gt;(&lt;sup&gt;&lt;em&gt;t&lt;/em&gt;&lt;/sup&gt;Bu&lt;sub&gt;2&lt;/sub&gt;PS&lt;sub&gt;2&lt;/sub&gt;)], contains a four-membered chelate ring. It crystallizes with imposed mirror symmetry. An S⋯Br contact links the mol­ecules to form corrugated layers parallel to the &lt;em&gt;bc&lt;/em&gt; plane. In compound &lt;str","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 12","pages":"Pages 1331-1341"},"PeriodicalIF":0.5,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129251","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}