Acta Crystallographica Section C Structural Chemistry最新文献

{"title":"Copper and cobalt complexes with famotidine.","authors":"MacKenzie C Weaver, Allen G Oliver, Toni L O Barstis","doi":"10.1107/S205322962601048X","DOIUrl":"10.1107/S205322962601048X","url":null,"abstract":"<p><p>This research contributes to the development of Paper-Based Analytical Devices (PADs) for screening low-quality famotidine, the active pharmaceutical ingredient in Pepcid AC. While three key colorimetric chemical tests - copper(II) sulfate, cobalt(II) thiocyanate, and nickel(II) chloride - are employed on these PADs, the underlying chemistry remains poorly understood. Here we report the successful isolation and structural characterization of two new crystalline colored famotidine-metal complexes generated during PAD activation. These are a green-colored famotidine-copper(II) chloride complex, (3-{[(2-carbamimidamido-1,3-thiazol-4-yl)methyl]sulfanyl}-N-sulfamoylpropanamide)dichloridocopper(II), [CuCl₂(C₈H₁₄N₆O₃S₃)], and a blue-colored famotidine propionic acid-cobalt(II) tetrachloride complex, bis(4-{[(2-carboxyethyl)sulfanyl]methyl}-N-(diaminomethylidene)-1,3-thiazol-2-aminium) tetrachloridocobaltate(II), (C₈H₁₃N₄O₂S₂)₂[CoCl₄]. Elucidating these crystal structures provides critical insights into the chemistry occurring on the activated PADs, enabling further device development and optimization.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"756-762"},"PeriodicalIF":1.1,"publicationDate":"2026-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149260435","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":"Transition-metal compounds of the form catena-poly[[diaquabis(3-methylpyridine-κN)M^II]-μ-sulfato-κ²O:O'], where M = Mn, Co, Ni, Cu, Zn, and Cd.","authors":"James A Golen, Dylan E Bradley, Amon K Chumba, Michael P Gemelli, Chris Na Chiengmai, Precious N Owusu, David R Manke","doi":"10.1107/S2053229626010879","DOIUrl":"10.1107/S2053229626010879","url":null,"abstract":"<p><p>The reactions of a series of transition-metal sulfates, in the form of their respective hydrates, with β-picoline (3-methylpyridine) and water yield crystals of compounds in the form catena-poly[[diaquabis(3-methylpyridine-κN)M^II]-μ-sulfato-κ²O:O'], [M(SO₄)(C₆H₇N)₂(H₂O)₂]_n, where M = Mn (1), Co (2), Ni (3), Cu (4), Zn (5), and Cd (6). The six compounds are isostructural, displaying polymeric structures with infinite chains of M²⁺ ions adopting an octahedral N₂O₄ coordination environment involving two β-picoline ligands, two water ligands, and two bridging sulfate anions. The infinite chains are along [001] and are joined together through O-H...O hydrogen bonds between water ligands and sulfate anions to form double chains. The other notable feature of the series is a significant Jahn-Teller-like distortion for d⁹ Cu²⁺ compound (4).</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"750-755"},"PeriodicalIF":1.1,"publicationDate":"2026-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149260427","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":"Analysis of lattice changes and weak interactions in a series of solvatomorphic isostructural spin-crossover compounds.","authors":"Daniel Brüx, Johannes Bartusel, Florian Kleemiss","doi":"10.1107/S2053229626010740","DOIUrl":"10.1107/S2053229626010740","url":null,"abstract":"<p><p>Five new solvate forms of the complex bis(thiocyanato-κN)[tris(pyridin-2-ylmethyl)amine-κ⁴N,N',N'',N''']iron(II), [Fe(NCS)₂(C₁₈H₁₈N₄)] or [Fe(NCS)₂(tpa)], a known spin-crossover compound, are reported. Among the incorporated solvents are all four phenyl monohalides (fluoro-, chloro-, bromo- and iodobenzene) and pyridine. Through variable-temperature single-crystal X-ray diffraction, we characterized the transition by means of lattice parameters, Fe-N bond lengths and distortion of the coordination sphere. The structures remain isostructural across the compound series, but exhibit distinct transition temperatures indicating a solvate-dependent behaviour. Hirshfeld surface, noncovalent interaction analyses and energy frameworks provide a more detailed view of how the structural response affects the intermolecular interaction network. In particular, the temperature dependence of the dominant pairwise interaction along the crystallographic b direction closely mirrors the evolution of the b-axis lattice parameter, suggesting that this interaction plays a key role in directing the structural response to spin crossover. Our comparison demonstrates that different transition behaviour is not caused by one fundamental change in the packing architecture but rather by subtle solvate-dependent changes.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"723-733"},"PeriodicalIF":1.1,"publicationDate":"2026-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13735075/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149226938","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":"Contrasting interpenetration in two isoreticular MOFs with bridged layers: role of 2D layer packing density in 3D catenation.","authors":"Jin Shuang Guo, Yu Chuan Zhao, Ran Liang, Jing Li, Li Hui Zheng, Song He, Ming Yu Meng, Jia Xuan Tang, Liang Hong Cheng","doi":"10.1107/S2053229626010338","DOIUrl":"10.1107/S2053229626010338","url":null,"abstract":"<p><p>Single-crystal X-ray diffraction analysis of two isoreticular MOFs, poly[[(μ-4,4'-diazenediyldibenzoato)[μ-1,3-bis(pyridin-4-yl)propane]cadmium(II)] dimethylformamide tetrasolvate], {[Cd(C₁₄H₈N₂O₄)(C₁₃H₁₄N₂)]·4C₃H₇NO}_n or {[Cd(adc)(bpp)]·4DMF}_n (1), and poly[aqua(μ-4,4'-diazenediyldibenzoato)[μ-1,3-bis(pyridin-4-yl)propane]cobalt(II)], [Co(C₁₄H₈N₂O₄)(C₁₃H₁₄N₂)(H₂O)]_n or [Co(adc)(bpp)(H₂O)]_n (2), obtained via one-pot solvothermal synthesis, reveals a counterintuitive relationship in interpenetration behaviour [adc = azobenzene-4,4'-dicarboxylate or 4,4'-diazenediyldibenzoate, bpp = 1,3-bis(pyridin-4-yl)propane and DMF = N,N-dimethylformamide]. MOF 1 crystallizes in the orthorhombic system (Pccn, Z = 8) and adopts a non-interpenetrating 3D architecture with a calculated solvent-accessible void volume of 40.4%. The [Cd(adc)]_n sublayers in 1 exhibit twofold interpenetration, resulting in closely packed layers that prevent further 3D interpenetration upon bridging by flexible bpp ligands. In contrast, MOF 2 crystallizes in the space group P2₁/c (Z = 4) and adopts a twofold interpenetrated 3D framework with a reduced solvent-accessible void volume of 4.4%. This architecture originates from non-interpenetrated yet loosely packed [Co(adc)]_n layers. Photoluminescence studies corroborate this structural dichotomy. Dense intralayer packing in 1 induces concentration quenching, whereas rigid non-interpenetrated layers in 2 preserve linker-based emission. This comparative crystallographic study demonstrates that the packing density of 2D layers dictates the propensity for higher-order catenation, highlighting interpenetration as a geometric constraint rather than a synthetic flaw.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"740-749"},"PeriodicalIF":1.1,"publicationDate":"2026-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149190675","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":"Ionic liquid-assisted synthesis, crystal structures, and electronic structure characterization of novel hybrid organic-inorganic chloride compounds [BMIm]_m[MCl_n] (M = Cd, Se, Sn, Bi; n = 4, 6; m = 2, 3).","authors":"Riley B Patterson, S M Gayomi K Samarakoon, Spencer R Watts, Sviatoslav Baranets","doi":"10.1107/S2053229626010521","DOIUrl":"10.1107/S2053229626010521","url":null,"abstract":"<p><p>A series of hybrid organic-inorganic chloride salts containing 1-butyl-3-methylimidazolium, [BMIm]⁺, cations was synthesized using [BMIm]Cl as an ionic liquid (IL) reaction medium and the corresponding MCl_n salts (M = Cd, Se, Sn, Bi; n = 2, 3, 4). The resulting compounds, bis(1-butyl-3-methylimidazolium) tetrachloridocadmate(II), (C₈H₁₅N₂)₂[CdCl₄] or [BMIm]₂[CdCl₄], (I), bis(1-butyl-3-methylimidazolium) hexachloridoselenate(IV), (C₈H₁₅N₂)₂[SeCl₆] or [BMIm]₂[SeCl₆], (II), bis(1-butyl-3-methylimidazolium) hexachloridostannate(IV), (C₈H₁₅N₂)₂[SnCl₆] or [BMIm]₂[SnCl₆], (III), and tris(1-butyl-3-methylimidazolium) hexachloridobismuthate(III), (C₈H₁₅N₂)₃[BiCl₆] or [BMIm]₃[BiCl₆], (IV), were characterized with the aid of the single-crystal X-ray diffraction method at 100 K. Compound (I) crystallizes in the monoclinic space group Cc, compounds (II) and (III) are isostructural and crystallize in the orthorhombic space group P2₁2₁2₁, and compound (IV) crystallizes in the monoclinic space group P2₁/c. All four structures contain discrete [CdCl₄]^2-, [MCl₆]^2- (M = Se or Sn), or [BiCl₆]^3- anions charge-balanced by [BMIm]⁺ cations. Ionic interactions and C-H...Cl hydrogen bonds, as well as cation-cation C-H...π and ring-ring contacts, are discussed. The novel compounds are discussed in the context of a literature survey, thereby providing suggestions for future discoveries. Electronic structure calculations yield band gaps of 4.44, 2.91, 2.92, and 3.84 eV for (I)-(IV), respectively.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"714-722"},"PeriodicalIF":1.1,"publicationDate":"2026-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149226913","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":"Neutron diffraction investigation of the crystal structure of ammonium molybdate tetrahydrate.","authors":"Haruki Sugiyama, Takaaki Hosoya, Terutoshi Sakakura, Katsuhiro Kusaka","doi":"10.1107/S2053229626009976","DOIUrl":"10.1107/S2053229626009976","url":null,"abstract":"<p><p>In this study, the hydrogen-bonding network in the crystal structure of ammonium molybdate tetrahydrate, (NH₄)₆[Mo₇O₂₄]·4H₂O, was investigated using single-crystal time-of-flight neutron diffraction. The H-atom positions were determined and refined using anisotropic displacement parameters. Three of the six ammonium ions exhibit hydrogen-site disorder, which is attributable to the availability of multiple hydrogen-bonding configurations around each disordered ion. Ammonium ions are connected to a heptamolybdate polyanion and water molecules through N-H...O hydrogen bonds. Water molecules form O-H...O hydrogen bonds with the heptamolybdate polyanion. The extensive N-H...O and O-H...O hydrogen bonds form a three-dimensional supramolecular structure.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"734-739"},"PeriodicalIF":1.1,"publicationDate":"2026-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149134843","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":"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}