Acta Crystallographica Section C Structural Chemistry最新文献

{"title":"Hydrogen bonding in cocrystals of trans-Ni^II(hfac)₂(H₂O)₂.","authors":"Grace L Clemmer, Caden W York, Mackenzie G Gray, Elisabeth M Fatila, Alex Lovstedt","doi":"10.1107/S2053229626009460","DOIUrl":"10.1107/S2053229626009460","url":null,"abstract":"<p><p>Chemical vapor deposition (CVD) precursors often employ fluorinated β-diketonate ligands bonded to metal atoms; however, these are prone to the formation of hydrates under ambient conditions and form hydrogen-bond networks which hinder the CVD process. This work investigated the use of 1,2-dimethoxybenzene (DMB) as a ligand to prevent the formation of hydrogen-bonding networks. The single-crystal structures of two complexes of diaquabis(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olato-κ²O,O')nickel(II), trans-Ni^II(hfac)₂(H₂O)₂, were determined, one as a 4/3 hydrate, [Ni(C₅HF₆O₂)₂(H₂O)₂]₃·4H₂O, and one as a 1,2-dimethoxybenzene (DMB) pentasolvate, [Ni(C₅HF₆O₂)₂(H₂O)₂]·5C₈H₁₀O₂. The hydrogen-bond networks of these two materials were compared to previously reported hydrogen-bond networks seen in Ni^II(hfac)₂(H₂O)₂. DMB was found to disrupt the formation of an extended hydrogen-bond network without coordinating to the Ni center.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"641-647"},"PeriodicalIF":1.1,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13637803/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149001180","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":"Crystal structure of fucoxanthin: resolving a long-standing crystallographic challenge.","authors":"Yui Wakasa, Mao Minoura","doi":"10.1107/S2053229626008946","DOIUrl":"10.1107/S2053229626008946","url":null,"abstract":"<p><p>Fucoxanthin (C₄₂H₅₈O₆) is a highly functionalized allenic epoxy xanthophyll containing hydroxy, acetoxy, ketone and conjugated polyene units. Although its constitution and stereochemistry had been established by chemical, spectroscopic and synthetic studies, its small-molecule single-crystal X-ray structure has remained unavailable. Moss reported in 1979 [Pure Appl. Chem. (1979), 51, 507-514] that an early X-ray study by G. M. Sheldrick had reached only a partial solution of the fucoxanthin structure and that refinement had stalled at R ≃ 25%. The first small-molecule single-crystal X-ray structure of fucoxanthin has now been determined as the diethyl ether monosolvate, C₄₂H₅₈O₆·C₄H₁₀O, at 100 K in the space group P1 using synchrotron radiation (λ = 0.4132 Å). The asymmetric unit contains two crystallographically independent fucoxanthin molecules and two diethyl ether molecules. The structure defines the relative stereochemistry, allene geometry, epoxide geometry, polyene bond-length alternation and solvate-assisted packing of fucoxanthin, and provides an independent small-molecule metrical reference for comparison with protein-bound fucoxanthin ligands.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"627-633"},"PeriodicalIF":1.1,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13637801/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148890732","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":"Solvent-free thallium(I) tetrakis[3,5-bis(trifluoromethyl)phenyl]borate: crystal structure, supramolecular interactions and anisotropic thermal expansion.","authors":"Johannes Stephan, Lena Schröck, E Eja Petersen, Romy L Ettlinger, Alexander Pöthig","doi":"10.1107/S2053229626008454","DOIUrl":"10.1107/S2053229626008454","url":null,"abstract":"<p><p>Thallium salts of weakly coordinating anions are common reagents in organometallic chemistry for generating reactive cationic species via salt metathesis. Despite their frequent use, their composition is often ambiguous due to cocrystallized solvents, rendering well-characterized solvent-free structures rare. Herein, we report the synthesis, crystal structure and thermal properties of truly solvent-free thallium(I) tetrakis[3,5-bis(trifluoromethyl)phenyl]borate, Tl[BC₃₂H₁₂F₂₄], as determined by single-crystal X-ray diffraction (SC-XRD), powder X-ray diffraction (PXRD) and thermogravimetric analysis (TGA). The structure features short Tl...F contacts and a complex supramolecular architecture that is closely related to disorder and tilting of the anion arene rings, which generate distinct intermolecular interaction motifs. Key features include a herringbone arrangement of nonclassical C-H...F hydrogen bonds and a `fluorous' interlayer defined by F...F and C-F...π contacts. This leads to hinge-like networks in the structure, depending on the tilt of the arene rings. These features are associated with anisotropic thermal expansion, with significantly greater expansion along the crystallographic a and b axes, as inferred from PXRD measurements. In agreement with the solvent-free structure determined by SC-XRD, TGA confirms that the bulk material is solvent-free.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"619-626"},"PeriodicalIF":1.1,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13637802/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148890681","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":"On the SHELX, PLATON and IUCr/checkCIF crystal structure validation platform.","authors":"Anthony L Spek","doi":"10.1107/S2053229626009319","DOIUrl":"10.1107/S2053229626009319","url":null,"abstract":"<p><p>With checkCIF the IUCr has created a unique platform for the validation and archiving of the result of a small-molecule crystal structure study. That information, supplied in CIF (crystallographic information file) format, should include not only the numerical results of that study but also much of the supporting experimental data and details of the procedures used during the structural investigation. This not only allows for a proper validation of a structure report but also provides an option for a future re-evaluation or use of the data for an unrelated study. The experimental data might be difficult to obtain again or even unique. George Sheldrick's SHELX software was an early adopter of CIF and with that has played a major role in the success of the IUCr validation effort. IUCr/checkCIF initially started out with tests that check for the completeness of the supplied data, along with tests that check whether their values are within the expected range. Currently, the PLATON software carries out most of the tests in the IUCr/checkCIF software framework. Validation issues are reported as a set of ALERTS along with a short clarification. All ALERT messages should be inspected, addressed with a correction where applicable or a short explanation of a special situation. Some ALERT messages are informative but do not necessarily need a comment. More detailed information about a reported issue, such as warnings about missed twinning, missed additional symmetry or voids, might be obtained with a locally installed version of the PLATON software using the same tools on which those ALERTS are based. As an example of this, the use of the PLATON/TwinRotMat tool for the detection of twinning is discussed along with some details about the underlying algorithm. Three twinning examples are presented, covering merohedral, pseudomerohedral and non-merohedral twins, to illustrate the additional twinning information that can be obtained beyond what is shown as an ALERT in the IUCr/checkCIF report.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"595-602"},"PeriodicalIF":1.1,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13637799/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149023405","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":"YK-4-250, a synthetic telmisartan-tempol conjugate: crystal structure of a stabilized free radical containing an angiotensin AT₁ receptor inhibitor.","authors":"Simon Friedrich, Yali Kong, Faik N Musayev, Milton L Brown, B Frank Gupton","doi":"10.1107/S2053229626007242","DOIUrl":"10.1107/S2053229626007242","url":null,"abstract":"<p><p>We report the first crystal structure of the telmisartan-tempol conjugate 2,2,6,6-tetramethyl-1-(λ'-oxidaneyl)piperidin-4-yl 4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-[2,5'-bibenzo[d]imidazol]-3'-yl)methyl]-[1,1'-biphenyl]-2-carboxylate free radical (YK-4-250, C₄₂H₄₆N₅O₃), a dual-function inhibitor designed to target both the angiotensin II type 1 receptor (AT₁R) and reactive oxygen species (ROS). Structural analysis reveals a unique crystal architecture in which the nitroxide radical is stabilized within a sterically protected environment while preserving the telmisartan pharmacophore essential for high-affinity receptor antagonism. YK-4-250 is a novel small-molecule conjugate of telmisartan and tempol that incorporates a catalytic stabilized nitroxide radical and was rationally designed to mitigate gastrointestinal acute radiation syndrome (GI-ARS).</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"547-552"},"PeriodicalIF":1.1,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13543282/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148786904","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":"Structures of hexakis(antipyrine)lead(II) complexes: the first example of the stereochemically active and inactive 6s² lone pair for one lead(II) complex.","authors":"Krzysztof Łyczko, Monika Łyczko","doi":"10.1107/S2053229626007333","DOIUrl":"10.1107/S2053229626007333","url":null,"abstract":"<p><p>Homoleptic lead(II) complexes with the monodentate O-donor ligand antipyrine (anti or 1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one) were synthesized in the form of triflate (trifluoromethanesulfonate) and perchlorate salts, namely, hexakis(1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one-κO)lead(II) bis(trifluoromethanesulfonate), [Pb(C₁₁H₁₂N₂O)₆](CF₃SO₃)₂, and hexakis(1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one-κO)lead(II) bis(perchlorate), [Pb(C₁₁H₁₂N₂O)₆](ClO₄)₂, abbreviated as [Pb(anti)₆]X₂ (X = OTf and ClO₄). In the case of [Pb(anti)₆](OTf)₂, two polymorphic forms crystallizing in the monoclinic I2/a (1a) and triclinic Poverline 1 (1b) space groups were distinguished. [Pb(anti)₆](ClO₄)₂ (2) crystallized in the trigonal space group Poverline 3. The crystal structures were determined by single-crystal X-ray diffraction. In all three structures, the metal ion is surrounded by six O atoms from the antipyrine molecules. Compounds 1a and 2 display regular and holodirected octahedral geometry with three similar [2.496 (1), 2.523 (1) and 2.539 (1) Å] or six equivalent Pb-O bond lengths [2.474 (2) Å]. Complex 1b has lower hemidirected symmetry, forming a ψ-pentagonal bipyramid, with six different Pb-O bond distances in the range 2.327 (2)-2.852 (2) Å and one position occupied by a lone electron pair. Shorter C-H...O contacts in 1b [2.998 (4) and 3.141 (4) Å] compared to those in 1a [3.354 (2) and 3.365 (2) Å] and 2 [3.360 (3) and 3.384 (3) Å] between the antipyrine molecules and the counter-ions seem to stabilize the active lone pair. In all three structures, the [Pb(anti)₆]²⁺ cations organize into a hexagonal columnar packing, while the ordered counter-ions occupy the free cavities between them. Density functional theory (DFT) calculations reveal that the isolated [Pb(anti)₆]²⁺ cation favours a distorted hemidirected geometry. The calculated eccentricity values [0.14 (1b) and 0 (1a and 2)] confirm the active and inert behaviour of the 6s² lone pair, respectively. The distribution of the Pb-O bond lengths for the homoleptic lead(II) complexes with a PbO₆ core was presented. Correlations between Pb-O bond lengths and cordination number (CN) for the selected lead(II) and lead(IV) complexes were analysed.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"524-533"},"PeriodicalIF":1.1,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148676658","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":"Tuning helical chirality and physical properties in chiral lactate-based coordination polymers by varying metal centres and auxiliary ligands.","authors":"Qian Qian Chen, Chun Gang Chen, Jia Hang Xu, Xiao Mei Luo, Jia Hui Luo, Yan Lin, Zhong Xuan Xu","doi":"10.1107/S2053229626007801","DOIUrl":"10.1107/S2053229626007801","url":null,"abstract":"<p><p>Using a lactic acid derivative, (R)-3-(1-carboxyethoxy)benzoic acid [(R)-H₂cea] as the chiral synthon, two chiral coordination polymers (CPs), namely, poly[[[μ₂-2,5-bis(1H-imidazol-1-yl)pyridine][μ₂-(R)-3-(1-carboxylatoethoxy)benzoato]cadmium(II)] monohydrate], {[Cd(C₁₀H₈O₅)(C₁₁H₉N₅)]·H₂O}_n or [Cd{(R)-cea}(2,5-dip)]·H₂O (HCU37-R), and poly[[μ₂-2,5-bis(2-methyl-1H-imidazol-1-yl)pyridine][μ₂-(R)-3-(1-carboxylatoethoxy)benzoato]cadmium(II)], {[Co(C₁₀H₈O₅)(C₁₃H₁₃N₅)]}_n or [Co{(R)-cea}(2,5-dmip)] (HCU38-R), were obtained via hydrothermal self-assembly with Cd²⁺ and Co²⁺ ions, respectively, in the presence of 2,5-bis(1H-imidazol-1-yl)pyridine (2,5-dip) or 2,5-bis(2-methyl-1H-imidazol-1-yl)pyridine (2,5-dmip). Single-crystal structure analysis reveals that both complexes crystallize in the space group P2₁. However, the replacement of Cd²⁺ with Co²⁺ and the change of auxiliary ligand from 2,5-dip to 2,5-dmip not only alter the coordination geometry of the metal centre and the bridging mode of the (R)-cea^2- ligand, but also significantly affect the expression of helical chirality: HCU37-R simultaneously contains left-handed and right-handed helical chains, forming a helical two-dimensional (2D) layer, whereas HCU38-R generates only a single right-handed helical chain. In addition, HCU37-R contains guest water molecules, which extend the helical layers into the final framework via hydrogen bonding, resulting in a twofold interpenetrating structure, while HCU38-R is directly stacked from 2D layers without guest molecules. HCU37-R exhibits a significant second harmonic generation (SHG) response and HCU38-R shows antiferromagnetic behaviour.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"553-561"},"PeriodicalIF":1.1,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148786871","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 green luminescence of a novel manganese(II)-based hybrid: bis[(tert-butoxycarbonyl)methyltriphenylphosphonium] tetrachloridomanganate(II).","authors":"Chan Jiao, Qianqian Liu, Tao Dong","doi":"10.1107/S205322962600731X","DOIUrl":"10.1107/S205322962600731X","url":null,"abstract":"<p><p>The title novel phosphonium-based manganese(II) hybrid crystal, {(C₂₄H₂₆O₂P)₂[MnCl₄]}_n or (TBTP)₂[MnCl₄], was synthesized via slow evaporation. Single-crystal X-ray diffraction reveals that it crystallizes in the monoclinic space group P2₁/n, featuring discrete slightly distorted tetrahedral [MnCl₄]^2- anions and bulky (TBTP)⁺ cations [(TBTP)⁺ is (tert-butoxycarbonyl)methyltriphenylphosphonium] with weak C-H...Cl interactions. The material exhibits green luminescence centred at 515 nm with a millisecond-scale lifetime (2.83 ms), which is unequivocally assigned to the long-lived spin-forbidden Mn^{2+ 4}T₁→⁶A₁ d-d transition. Electronic structure calculations reveal a direct band gap (with the noted underestimation typical of the PBE functional) and, more importantly, a clear spatial separation of the frontier orbitals between the inorganic and organic components. This orbital separation, likely aiding in the isolation of the luminescent [MnCl₄]^2- centres, is consistent with the observed long emission lifetime. This work enriches the family of phosphonium-based hybrid metal halides and provides insights into the structure-property relationships governing Mn²⁺ emission in such systems.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"534-541"},"PeriodicalIF":1.1,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148676748","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":"Multicomponent crystals of nitroimidazole drugs with trithiocyanuric acid: two competing drug-coformer supramolecular motifs.","authors":"Valeryia Hushcha, Agnieszka J Rybarczyk-Pirek, Lilianna Chęcińska","doi":"10.1107/S2053229626008156","DOIUrl":"10.1107/S2053229626008156","url":null,"abstract":"<p><p>Cocrystal structures formed by trithiocyanuric acid (TTCA) and selected nitroimidazole derivatives, dimetridazole (DMZ·TTCA, C₅H₇N₃O₂·C₃H₃N₃S₃), tinidazole (TNZ·TTCA·MeOH, C₈H₁₃N₃O₄S·C₃H₃N₃S₃·CH₃OH), ornidazole (ONZ·TTCA·MeOH, C₇H₁₀ClN₃O₃·C₃H₃N₃S₃·CH₃OH, and ONZ·TTCA·H₂O, C₇H₁₀ClN₃O₃·C₃H₃N₃S₃·H₂O) and ronidazole (RNZ·TTCA and 2RNZ·2TTCA, both C₆H₈N₄O₄·C₃H₃N₃S₃) were investigated to identify recurring drug-coformer aggregation patterns and factors determining supramolecular architecture. Structural analysis showed that TTCA adopts two principal supramolecular motifs: the hydrogen-bonded R₂²(8) dimer and linear chain assemblies. Two dominant drug-coformer binding schemes were identified. The first involves N-H...N hydrogen bonding in the para position relative to the TTCA dimer, leading to four-molecule assemblies, which are accompanied by heteronuclear hydrogen bonding in the ortho position. The second motif is associated with TTCA linear chains, where drug molecules are linked through N-H...N interactions and further stabilized by direct intermolecular or solvent-mediated hydrogen bonding. The polymorphic structure 2RNZ·2TTCA combines both supramolecular strategies within a single-crystal architecture. Hirshfeld surface analysis and intermolecular energy calculations confirmed the importance of hydrogen-bond competition in determining the crystal packing and supramolecular organization in TTCA-based cocrystals.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"562-575"},"PeriodicalIF":1.1,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148786891","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":"EuSnAs: the first arsenide adopting the NbCrN structure type.","authors":"Olha Pokhvata, Gionne Q Butler, Sviatoslav Baranets","doi":"10.1107/S2053229626008223","DOIUrl":"10.1107/S2053229626008223","url":null,"abstract":"<p><p>A novel polar intermetallic compound, europium tin arsenide, EuSnAs, was successfully synthesized using a complex multimetal flux reaction. Single-crystal X-ray diffraction reveals that EuSnAs crystallizes in the tetragonal space group P4/nmm [a = 4.35830 (10) and c = 8.9333 (5) Å], adopting the NbCrN structure type. Its layered crystal structure features corrugated Sn sheets separated by [EuAs] slabs. Detailed characterization of the structural relationships between EuSnAs and MoSi₂-derived structures are also provided. Density functional theory (DFT) calculations indicate metallic behavior with a pronounced pseudogap at the Fermi level. Crystal Orbital Hamilton Population (COHP) and Crystal Orbital Bond Index (COBI) analyses identify Sn-As and Sn-Sn as dominant covalent contacts, as well as somewhat delocalized bonding within the Sn-bearing layers.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"506-512"},"PeriodicalIF":1.1,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148808149","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}