Acta Crystallographica Section C Structural Chemistry最新文献

{"title":"Crystal structure and Hirshfeld surface analysis of the zero-dimensional hybrid perovskite 1,4-diazoniabicyclo[2.2.2]octane hexabromidostannate(IV).","authors":"Pakidame Boundja, Ayi Djifa Hounsi, Nicolas Claiser, Emmanuel Wenger, Milohum Mikesokpo Dzagli, Claude Lecomte","doi":"10.1107/S2053229626003323","DOIUrl":"10.1107/S2053229626003323","url":null,"abstract":"<p><p>Zero-dimensional (0D) perovskites are promising materials due to their structures comprising isolated metal halide octahedra or clusters, which impart remarkable optoelectronic properties. The synthesis, crystal structure and Hirshfeld surface analysis of the title compound, 1,4-diazoniabicyclo[2.2.2]octane hexabromidostannate(IV) hemihydrate, (C₆H₁₄N₂)[SnBr₆]·0.5H₂O or (DABCO)[SnBr₆]·0.5H₂O, are reported. The compound crystallizes in the monoclinic space group P2₁/n. Dominant H...Br/Br...H interactions (90.5%) are observed, with smaller contributions from H...H (5.1%), Br...Br (4.2%) and O...Br/Br...O (0.1%) contacts. These structural features underline the role of hydrogen bonding in stabilizing the 0D framework, highlighting its potential for light-emitting and photonic applications.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"199-203"},"PeriodicalIF":0.9,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147626980","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, crystal structure and antifungal activity of an ethylenediammonium-templated nickel(II) pyromellitate coordination polymer.","authors":"Sujesh Baby, Alex P Andrews, M Padmanabhan","doi":"10.1107/S2053229626003335","DOIUrl":"10.1107/S2053229626003335","url":null,"abstract":"<p><p>Coordination polymers represent an important class of inorganic-organic hybrid materials constructed from metal nodes interconnected by multidentate organic ligands. Here, a one-dimensional anionic coordination polymer, namely, catena-poly[ethylenediammonium [tetraaquanickel(II)]-μ-benzene-1,2,4,5-tetracarboxylato] dihydrate], {(C₂H₁₀N₂)[Ni(C₁₀H₂O₈)(H₂O)₄]·2H₂O}_n, (1), constructed from Ni^II ions and pyromellitate (benzene-1,2,4,5-tetracarboxylate, btec^4-) ligands has been successfully synthesized through an amine-templating strategy; notably, the polymeric framework does not form in the absence of the amine template, underscoring the decisive structure-directing role of the amine. The obtained polymeric system was characterized by spectral, elemental, thermal and single-crystal X-ray diffraction techniques. Single-crystal X-ray diffraction shows that the centrosymmetric btec^4- ligand bridges two Ni^II centres in a trans-monodentate coordination mode through two deprotonated carboxylate groups, forming an extended one-dimensional anionic chain. The remaining two trans-disposed carboxylate groups of btec^4- remain uncoordinated. Each Ni^II centre adopts a distorted octahedral coordination geometry, with two sites occupied by carboxylate O atoms of bridging btec^4- ligands, coordinated in a monodentate fashion, and the remaining four sites occupied by coordinated water molecules. Protonated ethylenediammonium cations are aligned parallel to the polymeric chains and act as counter-ions to maintain charge balance. Extensive O-H...O and N-H...O hydrogen-bonding interactions link the chains into a multidimensional supramolecular architecture. Compound (1) exhibits appreciable water solubility and solvent processability. Preliminary antifungal studies indicate significant inhibitory activity against Candida albicans.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"228-233"},"PeriodicalIF":0.9,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147669581","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Chiral resolution of (S)- and (R)-phenyllactic acid and a racemic macrocyclic nickel(II) complex: synthesis and crystal structures.","authors":"Guang Chuan Ou, Qiong Wang, Qiang Zhou","doi":"10.1107/S2053229626003359","DOIUrl":"10.1107/S2053229626003359","url":null,"abstract":"<p><p>The reactions of racemic four-coordinated macrocyclic nickel(II) complexes [Ni(rac-L)](ClO₄)₂ (L is 5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane) with (S)- and (R)-phenyllactic acid in acetonitrile/water gave the two six-coordinated enantiomers [(R,R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane][(S)-phenyllactato]nickel(II) perchlorate, [Ni(C₉H₉O₃)(C₁₆H₃₆N₄)]ClO₄ or [Ni(S-Pla)(RR-L)]ClO₄ (Λ-1), and [(S,S)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane][(R)-phenyllactato]nickel(II) perchlorate, [Ni(R-Pla)(SS-L)]ClO₄ (Δ-1), respectively (Pla is phenyllactate). The reaction of [Ni(rac-L)](ClO₄)₂ with rac-Pla^- produced a conglomerate, in which the RR and SS enantiomers preferentially coordinated to S-Pla^- and R-Pla^-, respectively, to give racemic Λ-1 and Δ-1. Chiral resolution during the reaction yielded enantiopure crystals. Single-crystal X-ray diffraction analyses showed that the Ni^II ions coordinated with the four N atoms of the macrocyclic ligand in a folded configuration and with two O atoms from the carboxylate and hydroxyl groups in complexes Λ-1 and Δ-1, to display octahedral coordination geometry. Compounds Λ-1 and Δ-1 are enantiomers that display hydrogen bonding of the [Ni(S-Pla)(RR-L)]⁺ and [Ni(R-Pla)(SS-L)]⁺ monomers to form one-dimensional zigzag chains. The homochiral natures of Λ-1 and Δ-1 were confirmed by circular dichroism spectral measurements.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"222-227"},"PeriodicalIF":0.9,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147632410","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"New dithiolene derivatives as coordination chromophores: structural, spectroscopic, electrochemical, Hirshfeld surface analyses, and in-vitro cytotoxicity.","authors":"Keysha T Cordero Giménez, Glorimar I Miranda Méndez, Oliver D Pichardo Peguero, Alejandro Burgos-Suazo, John Cruz Lozada, Christian M González Dumeng, Javier O Rivera Reyes, Jemily Acosta Mercado, Dalice M Piñero Cruz","doi":"10.1107/S2053229626001646","DOIUrl":"10.1107/S2053229626001646","url":null,"abstract":"<p><p>Seven substituted dithiolene systems with acetylacetonate, 3,4-dimethylpyrazole (HPz), and 3,4-dimethoxybenzyl moieties were synthesized by nucleophilic substitution, cyclocondensation, and transchalcogenation reactions. The seven compounds were characterized by NMR and X-ray diffraction techniques. The single-crystal X-ray diffraction analysis revealed that 4,5-bis[(2,4-dioxopentan-3-yl)sulfanyl]-1,3-dithiol-2-one, C₁₃H₁₄O₅S₄ or DMIO(acac)₂, and 4,5-bis[(3,5-dimethylpyrazol-4-yl)sulfanyl]-1,3-dithiole-2-thione methanol monosolvate, C₁₃H₁₄N₄S₅·CH₃OH or DMIT(HPz)₂, crystallized in the triclinic P-1 and monoclinic P2₁/n space groups, respectively, while 4,5-bis[(3,4-dimethoxybenzyl)sulfanyl]-1,3-dithiole-2-thione, C₂₁H₂₂O₄S₅ or DMIT(3,4-dimethoxybenzyl)₂, and 4,5-bis[(3,4-dimethoxybenzyl)sulfanyl]-1,3-dithiol-2-one, C₂₁H₂₂O₅S₄ or DMIO(3,4-dimethoxybenzyl)₂, crystallized in the monoclinic space groups P2₁/n and P2₁/c, respectively. Methyl 4-({[5-({[4-(methoxycarbonyl)phenyl]methyl}sulfanyl)-2-sulfanylidene-1,3-dithiol-4-yl]sulfanyl}methyl)benzoate, C₂₁H₁₈O₄S₅ or DMIT(4-methylbenzoate)₂, and methyl 4-({[5-({[4-(methoxycarbonyl)phenyl]methyl}sulfanyl)-2-oxo-1,3-dithiol-4-yl]sulfanyl}methyl)benzoate, C₂₁H₁₈O₅S₄ or DMIO(4-methylbenzoate)₂, crystallized in the orthorhombic P2₁2₁2₁ and monoclinic P2₁/n space groups, respectively. Similarly, 4-{[(5-{[(4-carboxyphenyl)methyl]sulfanyl}-2-oxo-1,3-dithiol-4-yl)sulfanyl]methyl}benzoic acid, C₁₉H₁₄O₅S₄ or DMIO(4-methylbenzoic acid)₂, crystallized in the monoclinic space group P2₁/c. The molecular packings of the seven crystalline compounds were stabilized by a variety of intermolecular O...H, H...H, C...H, S...H, S...S, S...O, and N...H interactions, depending on the substituent group. Hirshfeld surface analysis confirmed the presence of the above-mentioned interactions and the percentage contributions of the interatomic contacts were determined by 2D fingerprint plots in the total Hirshfeld surface. Studies of the antiproliferative activity against the NCI-60 cell line panel were performed for selected 2-oxo-1,3-dithiole-4,5-dithiolate (DMIO) derivatives.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"204-221"},"PeriodicalIF":0.9,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147626925","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of experimental parameters on the formation of hydrated sodium titanate nanocrystals.","authors":"Jiawei Deng, Kangyu Liu, Ziyuan Ren","doi":"10.1107/S2053229626003852","DOIUrl":"10.1107/S2053229626003852","url":null,"abstract":"<p><p>Obtaining high-performance hydrated sodium titanates is crucial for widespread applications in photocatalysis, sodium batteries, hydrogen production, storage and solar cells. Herein, hydrated sodium titanate nanocrystals were prepared using industrially produced H₂TiO₃ nanopowders as the main raw material by a hydrothermal method. The effects of NaOH concentration, reaction temperature and reaction time on the phase and morphology of the final products were studied. Results showed that when the amount of H₂TiO₃ raw material, reaction temperature and reaction time were kept constant, with the gradual increase of NaOH concentration, the products would change from H₂TiO₃ → Na₂Ti₂O₄(OH)₂/Ti₃O₅ → Na₂Ti₂O₄(OH)₂ → NaTi₃O₆(OH)·2H₂O. The morphology gradually changes from irregular nanoparticles to nanoplates, nanowires and nanoribbons. The concentration of NaOH has the greatest effect on the phase and morphology. NaOH acts as a reactant during the reaction and also as a morphological controllable agent. However, the reaction temperature and time have little effect on the phase of the final product at a given concentration of NaOH (10 M), but have a greater effect on the morphology of the as-prepared product. The Na₂Ti₂O₄(OH)₂ nanowire is obtained when the temperature is lower and the reaction time is shorter. In contrast, the NaTi₃O₆(OH)·2H₂O nanoribbon is obtained at an elevated reaction temperature or with a longer reaction time. Based on the above experimental results, a useful formation mechanism of the hydrated sodium titanate nanocrystals with controllable phase and morphology was proposed, which can be expected to facilitate materials researchers in the preparation and widespread application of hydrated sodium titanate nanomaterials.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"250-257"},"PeriodicalIF":0.9,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147759450","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Hydrochlorides, hydrates, hydronitrate, and an unanticipated hydrolysis product of famotidine.","authors":"MacKenzie C Weaver, Allen G Oliver, Toni L O Barstis","doi":"10.1107/S2053229626004122","DOIUrl":"10.1107/S2053229626004122","url":null,"abstract":"<p><p>This article contributes to the development of Paper-Based Analytical Devices (PADs), a low-cost field-friendly platform for screening low-quality medicines. Our investigation focuses on famotidine, the active pharmaceutical ingredient (API) in Pepcid AC [an over-the-counter medicine used to treat gastroesophageal reflux disease (GERD)]. We report the successful isolation and characterization of several new crystalline forms of famotidine, focusing on the API itself rather than its PAD-activated colored complex. These forms include a famotidine hydrochloride polymorph, C₆H₁₄N₇O₂S⁺·Cl^- (I), a famotidine hydrochloride hemihydrate salt, C₆H₁₄N₇O₂S⁺·Cl^-·0.5H₂O (II), and a famotidine nitrate salt, C₆H₁₄N₇O₂S⁺·NO₃^- (III). Unexpectedly, we also characterized a hydrolyzed famotidine complex, N-(diaminomethylene)-4-({[3-oxo-3-(sulfamoylamino)propyl]sulfanyl}methyl)thiazol-2-aminium chloride sesquihydrate, C₈H₁₅N₆O₃S₃⁺·Cl^-·1.5H₂O (IV). The crystal structures reveal significant solid-state diversity: hemihydrate salt II exhibits two symmetry-independent famotidine hydrochloride molecules per asymmetric unit, while sesquihydrate salt IV shows four crystallographically-independent hydrochloride molecules and six symmetry-independent water molecules per standard unit. All four complexes display extensive hydrogen-bonded networks in the solid state. The detailed structural characterization of these crystalline complexes generates fundamental solid-state chemistry data; this knowledge is essential for predicting and controlling the drug performance and formulation stability of famotidine and crucially informs our development of PADs.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"241-249"},"PeriodicalIF":0.9,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13139895/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147759426","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"NMR and X-ray study of the diastereoselective [3+2] cycloaddition reaction of chiral acridine with stable 2,4,6-trimethylbenzonitrile N-oxide.","authors":"Lucia Ungvarská Maľučká, Ivan Potočňák, Erika Samolova, Mária Vilková","doi":"10.1107/S2053229626003347","DOIUrl":"10.1107/S2053229626003347","url":null,"abstract":"<p><p>The [3+2] cycloaddition of a chiral acridine-derived alkene with 2,4,6-trimethylbenzonitrile N-oxide yields two regioisomeric isoxazoline cycloadducts, each formed as a pair of diastereomers. Single-crystal X-ray diffraction analysis of (1S,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl (4S,5S)-5-(acridin-4-yl)-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate (6b) and (1S,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl (4R,5R)-4-(acridin-4-yl)-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (7a) cycloadducts, both C₃₆H₄₀N₂O₃, unambiguously establishes the regiochemistry of the cycloaddition and the relative configuration at the newly formed stereogenic centres. The molecular structures reveal a rigid acridine framework linked to a slightly puckered isoxazoline ring, with the ester substituent adopting distinct orientations depending on the regiochemical outcome. In the solid state, the molecules are stabilized by weak C-H...O contacts involving the isoxazoline and ester functionalities, and by weak C-H...π interactions. These crystallographic results provide reliable structural benchmarks for acridine-based isoxazoline derivatives obtained via 1,3-dipolar cycloaddition reactions.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"234-240"},"PeriodicalIF":0.9,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147687688","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Towards the design of ionic traps incorporating thermolabile units: structural characterization of copper(II), palladium(II) and rhodium(II) complexes with the aminoalcohol ligand 2-(pyridin-2-ylamino)ethanol.","authors":"Martyna Mateja-Pluta, Joanna Strzelec, Marcin K Chmielewski, Agnieszka Kiliszek","doi":"10.1107/S2053229626002676","DOIUrl":"10.1107/S2053229626002676","url":null,"abstract":"<p><p>Aminoalcohol-based ligands incorporating heteroaromatic moieties, such as 2-(pyridin-2-ylamino)ethanol (L¹), are of particular interest in coordination chemistry due to their dual donor character and conformational adaptability. A series of L¹-based transition-metal complexes, namely, diacetatobis[2-(pyridin-2-ylamino)ethanol]palladium(II), [Pd(C₂H₃O₂)₂(C₇H₁₀N₂O)₂] or [PdL¹₂(OAc)₂] (1), and the copper(II) analogue (4), tetra-μ-acetato-bis{[2-(pyridin-2-ylamino)ethanol]rhodium(II)}, [Rh₂(C₂H₃O₂)₄(C₇H₁₀N₂O)₂] or [Rh₂L¹₂(OAc)₄] (2), and the copper(II) analogue (3), and the nitrate salt 2-[(2-hydroxyethyl)amino]pyridinium nitrate, C₇H₁₁N₂O⁺·NO₃^- or L¹·NO₃ (5), were structurally characterized using single-crystal X-ray diffraction (SCXRD). Crystallographic analyses revealed well-defined coordination modes and distinct supramolecular architectures influenced by the nature of the metal centre. These findings demonstrate the ability of the L¹ ligand to form well-defined crystalline complexes with Cu, Pd and Rh ions, providing valuable crystallographic benchmarks for understanding the coordination preferences and crystal packing effects in pyridyl-aminoalcohol systems. The presented results provide a foundation for the further design of ionic traps involving thermolabile moieties.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"168-175"},"PeriodicalIF":0.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147484175","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Preparation and powder X-ray diffraction study of tecovirimat hydrate solid forms.","authors":"Alexander Ivlev, Dmitry Kolybalov, Sergey Arkhipov, Ok Ton Dyan, Pavel Zaikin","doi":"10.1107/S2053229626001154","DOIUrl":"10.1107/S2053229626001154","url":null,"abstract":"<p><p>Tecovirimat [ST-246; systematic name: N-(3,5-dioxo-4-azatetracyclo[5.3.2.0^2,6.0^8,10]dodec-11-en-4-yl)-4-(trifluoromethyl)benzamide monohydrate, C₁₉H₁₅F₃N₂O₃] is an essential antiviral drug used against orthopoxviruses, yet its solid-state landscape remains only partially characterized. Here we identify experimental conditions enabling the reproducible crystallization of three hydrated forms reported in the patent literature: two monohydrates (I and III) and one hemihydrate (V). The phase purity of all samples was confirmed by Rietveld refinement of the powder X-ray diffraction patterns. The single-crystal structures of forms I and V were determined for the first time, whereas the structure of monohydrate III was redetermined at 293 K to allow direct comparison under identical conditions.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"151-160"},"PeriodicalIF":0.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147353478","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A new nickel coordination polymer electrode material for hybrid supercapacitors.","authors":"Yihuo Wu, Xihao Lin, Hongping Xiao, Xinhua Li","doi":"10.1107/S205322962600207X","DOIUrl":"10.1107/S205322962600207X","url":null,"abstract":"<p><p>Battery-type electrode materials store charge through chemical reactions, leading to low power densities and rendering it difficult to reach the performance levels associated with capacitors. This study introduces a coordination polymer electrode material for hybrid supercapacitors, specifically, poly[[tri-μ-ethanolato-di-μ₃-sulfido-hexakis(μ₄-2-sulfidobenzoato)dinickel(II)tetranickel(III)dipotassium(I)[potassium(I)/sodium(I)(0.60/0.40)]] quaterhydrate], {[Ni^III₄Ni^II₂K_2.60Na_0.40(C₂H₅O)₃(C₇H₄O₂S)₆S₂]·0.25H₂O}_n or Ni-mba-K(Na), where H₂mba is 2-mercaptobenzoic acid, (1). As a hybrid capacitor electrode material, Ni-mba-K(Na) exhibits the characteristics of battery-type electrode materials but demonstrates a capacitor-level power density and cycling stability. The microstructure, element composition, phase structure and thermodynamic stability of Ni-mba-K(Na) are characterized through techniques such as crystal structure determination and X-ray photoelectron spectroscopy. Single-crystal X-ray diffraction shows that compound (1) consists of a hexanuclear nickel cluster, two mononuclear K nodes and a mononuclear K_0.60/Na_0.40 shared node, resulting in the formation of a complex covalent three-dimensional network. Due to this novel structure, Ni-mba-K(Na) exhibits supercapacitor performance that combines high energy density and high power density.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"161-167"},"PeriodicalIF":0.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147429778","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}