Acta Crystallographica Section C Structural Chemistry最新文献

{"title":"Uranyl derivatives: discovering features by comparing related crystal structures.","authors":"Pavel A Pirozhkov, Maria V Yusupova, Anna V Vologzhanina, Pavel V Dorovatovskii, Anton V Savchenkov","doi":"10.1107/S2053229626008119","DOIUrl":"10.1107/S2053229626008119","url":null,"abstract":"<p><p>Three new complexes, namely, hydronium μ-hydroxido-μ-isobutyrato-bis[diaquaberyllium(II)] tris[triisobutyratodioxidouranium(VI)] dihydrate, (H₃O)[Be₂(C₄H₇O₂)(OH)(H₂O)₄][U(C₄H₇O₂)₃O₂]₃·2H₂O or (H₃O)[Be₂(μ-OH)(μ-i-but)(H₂O)₄][UO₂(i-but)₃]₃·2H₂O (I) [i-but denotes the isobutyrate ion CH₃CH(CH₃)COO^-], poly[tri-μ₄-isobutyrato-di-μ-oxido-rubidium(I)uranium(VI)], [RbU(C₄H₇O₂)₃O₂]_n or Rb[UO₂(i-but)₃] (II), and poly[pentaaquatetracosa-μ-crotonato-hexadeca-μ-oxido-tetrabarium(II)octauranium(VI)], [Ba₄U₈(C₄H₅O₂)₂₄O₁₆(H₂O)₅]_n or Ba₄[UO₂(crt)₃]₇[UO₂(crt)₃(H₂O)](H₂O)₄ (III) (crt denotes the crotonate ion, C₃H₅COO^-), were synthesized and their crystal structures were determined. In order to achieve general conclusions, a comparison of the new crystal structures with previously published structures was conducted. Complex I is the first compound containing a hydronium ion and Be atoms in an oxygen environment simultaneously. It was revealed that the new Rb isobutyratouranylate, II, features the same packing motif as in the butyrate-, crotonate- and methacrylate-containing analogues. Using the example of the Rb series of compounds, we evaluated the compliance of the sizes of the structural fragments based upon the change of their crystal system. It was shown that the packing motif of III strongly depends on the ratio of the reagents.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"660-670"},"PeriodicalIF":1.1,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148890663","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":"Are crystal structures getting better? A temporal and elemental analysis of the Cambridge Structural Database.","authors":"Florian Meurer","doi":"10.1107/S2053229626008417","DOIUrl":"10.1107/S2053229626008417","url":null,"abstract":"<p><p>In this article, the temporal progression of quality indicators in the Cambridge Structural Database is evaluated statistically as a simplistic and accessible measure for structural quality trends. R1 showed a strong decrease until 1980 followed by comparatively small changes, whereas wR2 increased significantly between 2000 and 2025. Residual electron-density extrema remained broadly stable, although the magnitude of the residual densities showed a small significant decrease. Exploratory normalization by unit-cell volume produced decreasing recent R1 and wR2 ratios, whereas F(000)-normalized R1 decreased and F(000)-normalized wR2 remained stable. Also, quality indicators are plotted on an elemental basis, and their trends are described.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"603-609"},"PeriodicalIF":1.1,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13637800/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148890710","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":"Eu₅Ga₂As₆ and Ba₅In₂As_6-xSb_x: new As-containing members of the Sr₅Al₂Sb₆ structure type.","authors":"Md Rashed Alam, Robert Lane, Mojib Pourashouri Khajkini, Sviatoslav Baranets","doi":"10.1107/S2053229626008302","DOIUrl":"10.1107/S2053229626008302","url":null,"abstract":"<p><p>The ternary Zintl arsenide Eu₅Ga₂As₆ and two members of the Ba₅In₂As_6-xSb_x [x = 0.49 (2) and 2.92 (2)] solid solution series were obtained from Pb-flux reactions and characterized by single-crystal X-ray diffraction methods. They adopt the uncommon Sr₅Al₂Sb₆ structure type and represent the first As-bearing compounds adopting this structure type. The polyanionic substructure consists of 1D chains of edge- and corner-sharing [TrPn₄] (Tr = Ga, In; Pn = As, Sb) tetrahedra extending along the [100] direction, with pendant [Pn₂] dumbbells. Non-random As/Sb site preferences within the polyanionic substructure of Ba₅In₂As_6-xSb_x are also discussed. Formal electron counting supports valence-precise Zintl notation for all reported compositions. First-principles electronic structure calculations for Eu₅Ga₂As₆ reveal a moderate indirect band gap of ∼0.8 eV. Comparative calculations for the chemically related Eu₃GaAs₃ phase, also isolated during the present study, predict a narrow direct band gap of ∼0.2 eV and provide additional context for the bonding and electronic structure of Eu₅Ga₂As₆.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"610-618"},"PeriodicalIF":1.1,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148890716","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":"Mirogabalin, C₁₂H₁₉NO₂, and mirogabalin besylate, C₁₂H₂₀NO₂⁺·C₆H₅O₃S<sup />.","authors":"Jacob K Salazar, James A Kaduk, Anja Dosen, Thomas N Blanton","doi":"10.1107/S205322962600923X","DOIUrl":"10.1107/S205322962600923X","url":null,"abstract":"<p><p>The crystal structures of mirogabalin and mirogabalin besylate have been solved and refined using synchrotron powder X-ray diffraction data, and optimized using density functional theory (DFT) techniques. Mirogabalin crystallizes in the space group C2 (No. 5), with a = 12.2850 (4), b = 6.01139 (10), c = 17.6634 (11) Å, β = 100.838 (2)°, V = 1281.17 (8) ų, and Z = 4 at 295 K. Mirogabalin besylate crystallizes in the space group P2₁ (No. 4), with a = 16.4631 (3), b = 9.34335 (5), c = 12.66010 (18) Å, β = 102.2750 (8)°, V = 1902.863 (17) ų, and Z = 4 at 295 K. Both structures are layered, with hydrophilic hydrogen-bonded regions in the centers of the layers. In mirogabalin, zwitterions are linked by intra- and intermolecular N-H...O hydrogen bonds into spiral chains along the b axis, which result in linking the molecules into layers. In the besylate, discrete N-H...O and O-H...O hydrogen bonds link the cations and anions into layers parallel to the bc plane. The powder patterns have been submitted to the ICDD for inclusion in the Powder Diffraction File (PDF).</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"676-685"},"PeriodicalIF":1.1,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148928683","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":"Experimental and theoretical investigation of a 5-iodo-6-methyluracil derivative as a key intermediate for Elagolix synthesis: crystal structure, Hirshfeld surface analysis and DFT calculations.","authors":"Yuzhen Zhang","doi":"10.1107/S2053229626009538","DOIUrl":"10.1107/S2053229626009538","url":null,"abstract":"<p><p>The crystal structure of 1-[2-fluoro-6-(trifluoromethyl)benzyl]-5-iodo-6-methylpyrimidine-2,4(1H,3H)-dione (C₁₃H₉F₄IN₂O₂, IFMBU), a key intermediate for Elagolix synthesis, was determined and reported for the first time, and further investigated by theoretical calculations. The molecule adopts a twisted `V'-shaped conformation, wherein the substituted benzene ring plane is nearly orthogonal to the uracil plane. In the crystal, molecules are linked by strong intermolecular N-H...O hydrogen bonds into centrosymmetric dimers, generating a highly stable R₂²(8) supramolecular ring motif. Hirshfeld surface analysis reveals that O...H/H...O (22.0%) and F...H/H...F (18.1%) contacts dominate the molecular packing. Pairwise interaction energy calculations highlight the critical role of strong dispersion forces (E_dis = -302.1 kJ mol^-1) and electrostatic interactions (E_ele = -168.9 kJ mol^-1) in stabilizing the 3D supramolecular framework. Furthermore, frontier molecular orbital (FMO) analysis demonstrates a distinct spatial separation of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), establishing a typical donor-acceptor architecture that highly facilitates intramolecular charge transfer. The combined experimental and theoretical results provide a detailed characterization of the molecular geometry, noncovalent interactions and electronic structure of this key Elagolix intermediate, which may serve as a useful reference for understanding its solid-state behaviour.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"704-713"},"PeriodicalIF":1.1,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149023606","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, Hirshfeld surface analysis and halogen-involving interactions in a bromo/chloro-substituted Schiff base 1-(3-bromo-4,5-dimethoxyphenyl)-N-(2,4-dichlorophenyl)methanimine.","authors":"Charef Tabti, Hafsa Khaldi, Abdelmadjid Benmohammed, Youcef Megrouss, Emmanuel Wenger, Abdelkader Chouaih, Christian Jelsch","doi":"10.1107/S205322962600865X","DOIUrl":"10.1107/S205322962600865X","url":null,"abstract":"<p><p>The title Br/Cl-substituted Schiff base, C₁₅H₁₂BrCl₂NO₂, was synthesized via condensation of 2,4-dichloroaniline with 3-bromo-4,5-dimethoxybenzaldehyde under mild acidic conditions. Its molecular and crystal structures were determined by single-crystal X-ray diffraction (monoclinic space group C2/c, Z = 8). Structurally, the molecule adopts a twisted conformation, with an angle of approximately 41.6 (4)° between the planes of the 3-bromo-4,5-dimethoxyphenyl and 2,4-dichlorophenyl moieties, a value significantly greater than those reported for related halogen-substituted Schiff bases in the literature, indicating a substantial disruption of the π-conjugated system across the azomethine bridge. The E configuration is confirmed, with a C=N bond length of 1.281 (3) Å, consistent with partial double-bond character resulting from the opposing electronic effects of the methoxy donors and the halogen withdrawing groups. In the crystal, intermolecular C-H...Cl and C-H...Br contacts of 2.96 and 3.04 Å, respectively, compared to the van der Waals sums of 2.95 and 3.05 Å, link molecules into supramolecular chains along the a axis, demonstrating that the twisted molecular geometry, imposed by halogen substitution, directly governs the three-dimensional crystal packing. Hirshfeld surface analysis confirms that halogen-involving interactions collectively account for 32% of the total surface area (Cl...H/H...Cl = 20% and Br...H/H...Br = 12%), ranking them among the most significant contributors to supramolecular stabilization alongside H...H (27%), C...H/H...C (12.1%) and O...H/H...O (5.2%) contacts. Finally, energy framework calculations indicate that dispersion interactions dominate the stabilization of the crystal structure, thus highlighting the key role of weak van der Waals forces in the supramolecular assembly.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"699-703"},"PeriodicalIF":1.1,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149001116","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":"Conformation and supramolecular assembly in an azo-azomethine-pyrazole hybrid: crystal structure, Hirshfeld surface and QTAIM analyses.","authors":"Maria Isabel Murillo, Yahaira Cuenú-Ibargüen, Ronan Le Lagadec, Fernando Cuenú-Cabezas, Jovanny Arles Gómez Castaño","doi":"10.1107/S2053229626008533","DOIUrl":"10.1107/S2053229626008533","url":null,"abstract":"<p><p>An azo-azomethine-pyrazole hybrid, namely, 2-({[3-tert-butyl-1-(4-nitrophenyl)-1H-pyrazol-5-yl]imino}methyl)-4-[(4-methylphenyl)diazenyl]phenol, C₂₇H₂₆N₆O₃, crystallizes as an extended donor-π-acceptor system that combines azo, azomethine and pyrazole fragments within an almost coplanar conjugated framework. Single-crystal XRD revealed two crystallographically independent molecules (M1 and M2) in the asymmetric unit (Z' = 2), with small conformational differences arising mainly from the orientation variations of the peripheral substituents. In both molecules, an intramolecular O-H...N(imine) hydrogen bond generates an S(6) motif that reinforces molecular planarity and π-electron delocalization. The crystal packing is dominated by heterogeneous M1...M2 contacts, whereas the homologous M1...M1 and M2...M2 interactions are comparatively less effective. C-H...O and C-H...N hydrogen bonds, complemented by π-related contacts, assemble the molecules into a three-dimensional supramolecular architecture. The Hirshfeld surface analysis identifies H...H, C...H/H...C, O...H/H...O and N...H/H...N contacts as the principal contributors to the intermolecular organization. A Quantum Theory of Atoms in Molecules (QTAIM) analysis confirmed the intramolecular O-H...N(imine) interaction through the corresponding bond critical point and associated topological descriptors and also confirmed that a secondary intramolecular C-H...N(imine) contact forms a nonplanar S(6) motif. The FT-IR, ¹H NMR and mass spectrometric data support the proposed molecular structure. The combined crystallographic, Hirshfeld surface and QTAIM analyses demonstrate the co-operative influence of hydrogen bonding and weak noncovalent interactions on the conformational stabilization and supramolecular assembly of this conjugated azo-azomethine-pyrazole system.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"648-659"},"PeriodicalIF":1.1,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148890718","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 of a phenazine radical anion complex: structural and spectroscopic analysis of spin delocalization.","authors":"Albert D Campbell, Uthpala N Ekanayaka, Clifton L Wagner","doi":"10.1107/S2053229626009137","DOIUrl":"10.1107/S2053229626009137","url":null,"abstract":"<p><p>The synthesis and characterization of the radical anion complex (2,3;11,12-dibenzo-1,4,7,10,13,16-hexaoxacyclooctadeca-2,11-diene-κ⁶O)(phenazine-κN)potassium(I) (μ-phenazine-κ²N:N')bis{bis[bis(trimethylsilyl)amido]zinc(II)}, [K(C₁₂H₈N₂)(C₂₀H₂₄O₆)][Zn₂(C₁₂H₈N₂)(C₆H₁₆NSi₂)₄], is reported. Single-crystal X-ray diffraction (SC-XRD) depicted phenazine bond metrics consistent with the reduction of the zinc-bound phenazine. The electron paramagnetic resonance (EPR) spectrum is modeled as a two-component fit including a potassium-bound phenazine radical component and a dizinc-bound phenazine component. The extended structure of the complex displays alternating two-dimensional layers of potassium phenazine coordination polymers and phenazine-bridged bimetallic zinc complexes.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"634-640"},"PeriodicalIF":1.1,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148910552","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":"Crystal structure, intermolecular interactions, Hirshfeld surface analysis, theoretical studies and biological evaluation of (E)-5-(benzyloxy)-2-{[(2,5-dimethoxyphenyl)imino]methyl}phenol, a new Schiff base.","authors":"Nadir Ghichi, Redouane Lemoui, Ahmed Abderrahim Yahiaoui, Bilel Mezhoud, Helen Stoeckli-Evans, Aurélien Crochet, Adnan Cetin, Fikret Türkan, Ercan Oguzk, Khalil Sahra, Ramzi Maadadi, B S Chethan, N Maithra, Roumeila Zerrouk, Ouahida Zeghouan, Tarek Boudiar","doi":"10.1107/S2053229626009320","DOIUrl":"10.1107/S2053229626009320","url":null,"abstract":"<p><p>In the present work, we report on the synthesis, characterization and biological evaluation of (E)-5-(benzyloxy)-2-{[(2,5-dimethoxyphenyl)imino]methyl}phenol Schiff base, C₂₂H₂₁NO₄ (BDIMPh). The compound was synthesized via the condensation reaction between 4-benzyloxy-2-hydroxybenzaldehyde and 2,4-dimethoxyaniline. It was characterized using ¹H, ¹³C NMR and FT-IR spectroscopies, and its crystal structure was determined by single-crystal X-ray crystallography. BDIMPh crystallizes with two crystallographically independent molecules in the asymmetric unit. The structural model also includes the reported disorder features, which are discussed on the basis of the crystallographic refinement. The two molecules of BDMPh have the same E configuration about the C=N bond. In the crystal, the independent molecules are linked to their inversion-related molecule via C-H...O hydrogen bonds. Hirshfeld surface analysis and two-dimensional fingerprint plots were used to quantify the intermolecular contacts present in the crystal. Quantum theory of atoms in molecules (QTAIM) analysis was performed to characterize selected intra- and intermolecular interactions. The optimized geometry showed good agreement with the experimental X-ray crystal structure. The antioxidant activity of BDIMPh was evaluated using the DPPH and ABTS radical-scavenging assays. BDIMPh exhibited moderate radical-scavenging activity under the experimental conditions and showed higher IC₅₀ values than the reference antioxidants. The enzyme inhibitory activity of BDIMPh was investigated against acetylcholinesterase (AChE), glutathione S-transferase (GST), α-glucosidase and tyrosinase. BDIMPh exhibited measurable enzyme-dependent inhibitory activity against AChE, GST and α-glucosidase, whereas comparatively weak inhibition was observed against tyrosinase. The IC₅₀ values were 2.899 ± 0.851 µM for AChE, 3.850 ± 0.721 µM for GST and 3.284 ± 0.738 µM for α-glucosidase. Compared with the corresponding reference inhibitors, BDIMPh showed a slightly higher IC₅₀ value than donepezil for AChE, a slightly lower IC₅₀ value than ethacrynic acid for GST and a higher IC₅₀ value than acarbose for α-glucosidase. These results indicate an enzyme-dependent inhibitory profile rather than uniformly superior activity relative to the reference inhibitors.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"686-698"},"PeriodicalIF":1.1,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148982034","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 and crystal structure characterization of Na[Fe₄S₃(NO)₇]·5H₂O.","authors":"Wangyan Zhang, Yezi Zhang, Tiantian Lei, Xueru Liu, Yanxia Zhao, Wenhua Xu, Ying Yang","doi":"10.1107/S2053229626008594","DOIUrl":"10.1107/S2053229626008594","url":null,"abstract":"<p><p>The crystal structure of a sodium iron-sulfur nitrosyl cluster salt, namely, catena-poly[[[diaquasodium(I)]-di-μ-aqua-[diaquasodium(I)]-di-μ-aqua] bis{heptanitrosyltri-μ₃-sulfido-tetrairon(3 Fe-Fe)] dihydrate], {[Na₂(H₂O)₈][Fe₄S₃(NO)₇]₂·2H₂O}_n, was determined by single-crystal X-ray diffraction. The crystal belongs to the orthorhombic system, space group Pna2₁. The structure retains the typical [Fe₄S₃(NO)₇]^- incomplete cubane-type core skeleton and its geometric configuration is similar to those of reported alkali metal Roussin's black salts, such as the caesium salt. Owing to the strong hydration effect of Na⁺, one-dimensional polymeric hydrated sodium chains extending along the a axis and a supramolecular network are formed via coordination and O-H...O hydrogen bonds with the water molecules. The crystal packing is primarily driven by this hydrogen-bonded network, accompanied by localized positional disorder of the lattice water molecules and a 60° rotational disorder of the anions around a pseudo-threefold axis. By introducing an inversion twin model and applying appropriate geometric and displacement parameter restraints, these crystallographic disorders were properly handled during the refinement.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"671-675"},"PeriodicalIF":1.1,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148890730","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}