Acta Crystallographica Section E: Crystallographic Communications最新文献

Crystal structure of a copper complex containing the 4-bromo-2-{[(2-hy-droxy-eth-yl)imino]-meth-yl}phenol base Schiff ligand. 含4-溴-2-{[（2-羟基-eth-基）亚氨基]-甲基}苯酚基席夫配体的铜配合物的晶体结构。

IF 0.5

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-09-30 eCollection Date: 2026-10-01 DOI: 10.1107/S2056989026009746

Adama Niang, Elhadji Sékou Mane, Paolo Pio Mazzeo, Diéwo Ka, Ousmane Diouf, Mohamed Lamine Gaye, Ibrahima Elhadji Thiam, Alessia Bacchi

{"title":"Crystal structure of a copper complex containing the 4-bromo-2-{[(2-hy-droxy-eth-yl)imino]-meth-yl}phenol base Schiff ligand.","authors":"Adama Niang, Elhadji Sékou Mane, Paolo Pio Mazzeo, Diéwo Ka, Ousmane Diouf, Mohamed Lamine Gaye, Ibrahima Elhadji Thiam, Alessia Bacchi","doi":"10.1107/S2056989026009746","DOIUrl":"https://doi.org/10.1107/S2056989026009746","url":null,"abstract":"The coordination co-crystal (4-bromo-2-{[(2-hy-droxy-eth-yl)imino]-meth-yl}pheno-lolato-κ3 O,N,O')(thio-cyanato-κN)copper(II)-5-bromo-2-hy-droxy-benz-alde-hyde-water (2/1/1), [Cu(C9H9BrNO2)(NCS)]·0.5C7H5BrO2·0.5H2O or [Cu(HL)(SCN)]2·C7H5BrO2·H2O, crystallizes in the monoclinic space group P21/c. The asymmetric unit contains two mononuclear units of the complex, each consisting of one deprotonated ligand, one thio-cyanate anion (SCN-) coordinated through its nitro-gen atom, one free water mol-ecule, and one free 5-bromo-salicyl-aldehyde mol-ecule, forming a co-crystal. The copper atom is four-coordinate, adopting a slightly distorted square-planar geometry defined by the tridentate ligand and the nitro-gen atom of the thio-cyanate anion. Bond length values show that the thio-cyanate ion has a linear S-C≡N arrangement, typical of a terminal, N-bound iso-thio-cyanate group. The water mol-ecule plays a key role in linking the two complex units through O-H⋯O hydrogen bonds. In the crystal, C-H⋯O and C-H⋯Br hydrogen bonds allow the free 5-bromo-salicyl-aldehyde mol-ecule to form a bridge between two adjacent layers. Additional O-H⋯O, C-H⋯S, O-H⋯S, and C-H⋯N inter-actions further consolidate the overall structure.","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 10","pages":"1213-1216"},"PeriodicalIF":0.5,"publicationDate":"2026-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13638015/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149102899","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}

引用次数: 0

Synthesis, crystal structure and thermal properties of catena-poly[[[bis-(2,3-di-methyl-pyrazine-κN ¹)cadmium(II)]-di-μ-chlorido] monohydrate]. 链链-聚[[[双-（2,3-二甲基吡嗪-κ n 1）镉（II）]-二μ-氯二]一水合物]的合成、晶体结构和热性能

IF 0.5

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-09-30 eCollection Date: 2026-10-01 DOI: 10.1107/S2056989026009941

Christian Näther

{"title":"Synthesis, crystal structure and thermal properties of catena-poly[[[bis-(2,3-di-methyl-pyrazine-κN 1)cadmium(II)]-di-μ-chlorido] monohydrate].","authors":"Christian Näther","doi":"10.1107/S2056989026009941","DOIUrl":"https://doi.org/10.1107/S2056989026009941","url":null,"abstract":"The title compound, {[CdCl2(C6H8N2)2]·H2O} n (C6H8N2 = 2,3-di-methyl-pyrazine) was prepared by the reaction of cadmium chloride with 2,3-di-methyl-pyrazine in water. The asymmetric unit consists of two crystallographically independent cadmium cations that are situated on a twofold rotation axis, two crystallographically independent chloride anions and 2,3-di-methyl-pyrazine ligands as well as one water mol-ecule that are all located in general positions. The cadmium cations are octa-hedrally coordinated by two terminally N-bonded 2,3-di-methyl-pyrazine ligands and four chloride anions and are linked by pairs of μ-1,1 bridging chloride anions into chains that propagate in the crystallographic b-axis direction. These chains are connected into layers via the water mol-ecule of crystallization by inter-chain O-H⋯N hydrogen bonding. Powder X-ray diffraction (PXRD) indicates that a pure phase has been obtained. Thermogravimetry (TG) coupled to differential thermal analysis (DTA) indicates that the water mol-ecules are removed in the first step and that the 2,3-di-methyl-pyrazine ligands are lost in the subsequent two steps, leading to a compound with the composition [CdCl2(C6H8N2)].","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 10","pages":"1230-1234"},"PeriodicalIF":0.5,"publicationDate":"2026-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13638002/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149102803","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}

引用次数: 0

Crystal structures of products from the BBr₃-promoted de-methyl-ation of 3-(meth-oxymeth-yl)-6-phenyl-1,2,4,5-tetra-zine. bbr3促进3-（甲基-氧甲基基）-6-苯基-1,2,4,5-四嗪去甲基化产物的晶体结构。

IF 0.5

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-09-30 eCollection Date: 2026-10-01 DOI: 10.1107/S2056989026009527

Jona Voss, Jan-Hendrik Lamm

{"title":"Crystal structures of products from the BBr3-promoted de-methyl-ation of 3-(meth-oxymeth-yl)-6-phenyl-1,2,4,5-tetra-zine.","authors":"Jona Voss, Jan-Hendrik Lamm","doi":"10.1107/S2056989026009527","DOIUrl":"https://doi.org/10.1107/S2056989026009527","url":null,"abstract":"The BBr3-promoted de-methyl-ation of 3-(meth-oxy-meth-yl)-6-phenyl-1,2,4,5-tetra-zine, C10H10N4O, resulted in the alcohol (6-phenyl-1,2,4,5-tetrazin-3-yl)methanol, C9H8N4O, and the bromide 3-(bromo-meth-yl)-6-phenyl-1,2,4,5-tetra-zine, C9H7BrN4. All three compounds were analysed by nuclear magnetic resonance (NMR) spectroscopy in solution and by single-crystal X-ray diffraction using non-spherical scattering factors for structure refinement. The substrate as well as the corresponding bromide form π-π inter-actions between anti-parallel stacks of mol-ecules. In contrast, due to the inter-molecular hydrogen bonds present, which lead to the formation of a bent dimer, the alcohol forms only very weak parallel π-π stacks. Corresponding O-H⋯N hydrogen bonds are established between the hy-droxy group and an N atom of a neighbouring tetra-zine mol-ecule, an only rarely explored structural feature of 1,2,4,5-tetra-zines.","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 10","pages":"1221-1225"},"PeriodicalIF":0.5,"publicationDate":"2026-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13637995/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149102454","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}

引用次数: 0

Synthesis and crystal structure of tetra-kis-(perfluoro-benzo-nitrile)-silver(I) tetra-kis-(perfluoro-tert-but-oxy)aluminate(1-): a perfluorinated silver(I) nitrile cation with a perfluorinated weakly coordinating anion. 四基-（全氟苯并腈）-银(I)的合成和晶体结构四基-（全氟叔丁基）铝酸盐（1-）：全氟银(I)腈阳离子与全氟弱配位阴离子。

IF 0.5

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-09-30 eCollection Date: 2026-10-01 DOI: 10.1107/S205698902600976X

Eric Wu, James D Watson, Ruoming Tian, Mohan Bhadbhade, Graham E Ball

{"title":"Synthesis and crystal structure of tetra-kis-(perfluoro-benzo-nitrile)-silver(I) tetra-kis-(perfluoro-tert-but-oxy)aluminate(1-): a perfluorinated silver(I) nitrile cation with a perfluorinated weakly coordinating anion.","authors":"Eric Wu, James D Watson, Ruoming Tian, Mohan Bhadbhade, Graham E Ball","doi":"10.1107/S205698902600976X","DOIUrl":"https://doi.org/10.1107/S205698902600976X","url":null,"abstract":"The title compound, [Ag(C6F5CN)4][Al{OC(CF3)3}4], was obtained by reaction of Ag[Al(OC(CF3)3)4] with excess perfluoro-benzo-nitrile. The crystals belong to the chiral space group P21 with Z' = 2, containing two independent [Ag(C6F5CN)4]+ cations and two [Al(OC(CF3)3)4]- anions in the asymmetric unit. Each AgI centre is four-coordinate and adopts a distorted tetra-hedral geometry. One of the nitrile ligands in both AgI centres has a noticeably longer Ag-N distance [2.383 (8) and 2.371 (9) Å] and the Ag-N-C angle [148.3 (7) and 148.8 (8)°] deviates significantly from linearity in both of these cases. The other Ag-N distances are between 2.207 (8) and 2.280 (8) Å with Ag-N-C angles between 165.4 (7) and 177.0 (7)°. N-Ag-N angles vary from 94.5 (3) to 120.3 (3)°. In the crystallographic overlay, the two AgI cations appear as approximate non-superimposable mirror images. The arrangement of the cations dominates the crystal packing with the anions occupying the spaces between the cations. There are no short Ag⋯anion contacts. The structure contains numerous short F⋯F contacts, which is unsurprising given the perfluorinated nature of the system, and there is an indication of C-F⋯π type inter-actions. 19F NMR spectra of the complex were consistent with the crystallographically determined structure with four perfluoro-benzo-nitrile ligands.","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 10","pages":"1217-1220"},"PeriodicalIF":0.5,"publicationDate":"2026-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13638011/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149102679","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}

引用次数: 0

Mol-ecular and crystal structure of (Z)-N-allyl-3-(allyl-imino)-3H-isoindol-1-amine. (Z)- n -烯丙基-3-（烯丙基-亚胺）- 3h -异吲哚-1胺的分子和晶体结构。

IF 0.5

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-09-30 eCollection Date: 2026-10-01 DOI: 10.1107/S2056989026009448

Volodymyr A Tkachuk, Svitlana V Shishkina, Olga V Hordiyenko

引用次数: 0

Synthesis and crystal structure of catena-poly[[bis(pyridine-4-carbonitrile-κN ¹)cobalt(II)]-di-μ-thiocyanato-κ² N:S;κ² S:N]. 链-聚[[双（吡啶-4-碳腈-κN - 1）钴（II）]-di-μ-硫氰酸酯-κ2 N:S的合成及晶体结构κ2 S: N]。

IF 0.5

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-09-25 eCollection Date: 2026-10-01 DOI: 10.1107/S2056989026009825

Christian Näther

{"title":"Synthesis and crystal structure of catena-poly[[bis(pyridine-4-carbonitrile-κN 1)cobalt(II)]-di-μ-thiocyanato-κ2 N:S;κ2 S:N].","authors":"Christian Näther","doi":"10.1107/S2056989026009825","DOIUrl":"https://doi.org/10.1107/S2056989026009825","url":null,"abstract":"The asymmetric unit of the title compound, [Co(NCS)2(C6H4N2)2] n (C6H4N2 = pyri-dine-4-car-bo-ni-trile), consists of two crystallographically independent cobalt cations that are located on centers of inversion as well as two independent thio-cyanate anions and two independent pyri-dine-4-car-bo-ni-trile coligands that occupy general positions. Each of the cobalt cations is sixfold coordinated by two N- and two S-bonding thio-cyanate anions and two pyri-dine-4-car-bo-ni-trile coligands in an slightly distorted CoN4S2 octa-hedral geometry with an all-trans coordination. The cobalt cations are linked by pairs of μ-1,3-bridging anionic ligands into linear chains. Powder X-ray diffraction (PXRD) experiments indicate that the title compound was obtained as a pure phase. Moreover, comparison of the experimental X-ray powder pattern of the residue obtained after water removal from [Co(NCS)2(C6H4N2)2(H2O)2] reported recently [Näther (2026 ▸).Acta Cryst. E82, 441-445] with the calculated powder pattern of the title compound proves that the latter crystalline phase has formed and indicates that a second modification with the same composition as that of the title compound might exist.","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 10","pages":"1205-1209"},"PeriodicalIF":0.5,"publicationDate":"2026-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13638007/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149102655","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}

引用次数: 0

Crystal structure of (4-amino-3,5-di-chloro-pyridine-κN ¹)dioxidobis(pentane-2,4-dionato-κ² O,O')uranium(VI) methanol hemisolvate. （4-氨基-3,5-二氯吡啶-κN - 1）二氧化二氮（戊烷-2,4-二氧二氮-κ 2o，O'）铀（VI）甲醇半磺酸盐的晶体结构。

IF 0.5

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-09-25 eCollection Date: 2026-10-01 DOI: 10.1107/S2056989026009618

Shogo Miyazaki, Kosuke Kitase, Takeshi Kawasaki, Takafumi Kitazawa

{"title":"Crystal structure of (4-amino-3,5-di-chloro-pyridine-κN 1)dioxidobis(pentane-2,4-dionato-κ2 O,O')uranium(VI) methanol hemisolvate.","authors":"Shogo Miyazaki, Kosuke Kitase, Takeshi Kawasaki, Takafumi Kitazawa","doi":"10.1107/S2056989026009618","DOIUrl":"https://doi.org/10.1107/S2056989026009618","url":null,"abstract":"Uran-yl(VI) complexes have been researched in many laboratories due to their relevance to actinide coordination chemistry and nuclear fuel reprocessing. The asymmetric unit of the title uranyl complex, [U(C5H7O2)2O2(C5H4Cl2N2)]·0.5CH3OH or [UO2(acac)2(4-amino-3,5-di-chloro-pyridine)]·0.5CH3OH, contains two crystallographically independent uran-yl(VI) complex mol-ecules and one methanol solvent mol-ecule. Each UVI atom adopts a UNO6 penta-gonal-bipyramidal coordination geometry, in which two uranyl O atoms occupy the axial positions, whereas four O atoms from two chelating bidentate acac ligands and one N atom from a 4-amino-3,5-di-chloro-pyridine ligand define the equatorial plane. The U=O bond lengths are 1.757 (10) and 1.807 (11) Å for one independent mol-ecule and 1.752 (11) and 1.766 (11) Å for the other, while the U=O(acac) and U-N bond lengths lie in the ranges 2.302 (11)-2.384 (10) Å and 2.591 (13)-2.645 (13) Å, respectively. The bond lengths around the U atoms decrease in the order U-N > U-Oacac > U=O. The uranyl units are slightly bent, with O=U=O angles of 177.0 (5) and 176.5 (5)°. In the crystal, the methanol solvent mol-ecule is linked to the amino group in the coordinated ligand by an inter-molecular N-H⋯O hydrogen bond [N⋯O = 2.90 (2) Å], which is likely to contribute to the low-symmetry crystal arrangement.","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 10","pages":"1210-1212"},"PeriodicalIF":0.5,"publicationDate":"2026-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13638016/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149102877","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}

引用次数: 0

Synthesis and structure of 5-[(4-fluoro-benz-yl)amino]-isophthalic acid featuring O-H⋯O and N-H⋯π inter-actions. 具有O- h⋯O和N-H⋯π相互作用的5-[（4-氟苯基）氨基]-二苯二甲酸的合成和结构。

IF 0.5

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-09-25 eCollection Date: 2026-10-01 DOI: 10.1107/S205698902600959X

Atash V Gurbanov, Mehmet Akkurt, Anirban Karmakar, Gizachew Mulugeta Manahelohe

引用次数: 0

Structures of bimetallic Fe^III-Fe^III and trimetallic Fe^III-K-Fe^III complexes incorporating the deprotonated ligand N,N'-bis-(2-hy-droxy-3-methoxy-ben-zyl-idene)-1,2-phenyl-enedi-amine. 含去质子配体N，N'-双-（2-羟基-3-甲氧基-苄基-二氨基）-1,2-苯基-烯二胺的双金属feii - feiii和三金属feii - k - feiii配合物的结构

IF 0.5

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-09-22 eCollection Date: 2026-10-01 DOI: 10.1107/S2056989026009734

Mariama Thiam, Ngoné Diouf, James Orton, Cheikh Ndoye, Amadou Gueye, Ousmane Diouf, Ibrahima Elhadji Thiam, Mohamed Gaye, Simon Coles

{"title":"Structures of bimetallic FeIII-FeIII and trimetallic FeIII-K-FeIII complexes incorporating the deprotonated ligand N,N'-bis-(2-hy-droxy-3-methoxy-ben-zyl-idene)-1,2-phenyl-enedi-amine.","authors":"Mariama Thiam, Ngoné Diouf, James Orton, Cheikh Ndoye, Amadou Gueye, Ousmane Diouf, Ibrahima Elhadji Thiam, Mohamed Gaye, Simon Coles","doi":"10.1107/S2056989026009734","DOIUrl":"https://doi.org/10.1107/S2056989026009734","url":null,"abstract":"The title compounds μ-oxido-bis-[(2-{[2-(3-meth-oxy-2-oxido-benzyl-idene-amino)-phenyl-imino]-meth-yl}-6-meth-oxy-phenolato)iron(III)] penta-hydrate, [Fe2(C22H18N2O4]·5H2O or {[(FeIII(L)](μ2-O)[FeIII(L)]}·5H2O (2), and di-chlorido-bis-(μ-2-{[2-(3-meth-oxy-2-oxido-benzyl-idene-amino)-phenyl-imino]-meth-yl}-6-meth-oxy-phenolato)diiron(III)potassium(I) nitrate, [KFe2(C22H18N2O4)2Cl2]NO3 or {[(FeIII(L)(Cl)](K)[FeIII(L)(Cl)]}·NO3 (3), were formed from the reaction of the metallo-ligand [FeII(L)]·(H2O) (H2 L is 2-{[2-(2-hy-droxy-3-meth-oxy-benzyl-idene-amino)-phenyl-imino]-meth-yl}-6-meth-oxy-phenol, C22H20N2O4) with yttrium acetate and potassium nitrate, respectively. In complex 2, the FeIII ions, which presumably arise through aerial oxidation from FeII, have a distorted square-pyramidal environment and are bridged by a μ2 oxo oxygen atom with an Fe-O-Fe angle of 137.97 (5)°. In complex (3) the environment around the FeIII ions is a distorted square pyramid. All four phenoxo oxygen atoms link the FeIII ions to a potassium atom (site symmetry 2), yielding two four-membered Fe/O/K/O rings. The K+ ion is linked also to four meth-oxy oxygen atoms.","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 10","pages":"1195-1200"},"PeriodicalIF":0.5,"publicationDate":"2026-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13638024/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149102663","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}

引用次数: 0

Crystal structure and Hirshfeld surface analysis of aqua-(1,10-phenanthroline-κ² N,N')bis-[3-(2-sulf-an-yl-idene-2,3-di-hydro-1,3-benzoxazol-3-yl)propano-ato-κO]zinc(II) monohydrate. 水-（1,10-邻菲罗啉-κ 2n，N'）双-[3-（2-磺酰基-2,3-二氢-1,3-苯并恶唑-3-基）丙-κ o]锌（II）一水化合物的晶体结构和Hirshfeld表面分析。

IF 0.5

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-09-22 eCollection Date: 2026-10-01 DOI: 10.1107/S2056989026009722

Zoxida Rasuljon Qizi Mamadaliyeva, Tulqinjon Abdusattor Ogli Sattarov, Odil Irgashevich Choriyev, Jalil Tulqin Ogli Qadirov, Jamshid Mengnorovich Ashurov

{"title":"Crystal structure and Hirshfeld surface analysis of aqua-(1,10-phenanthroline-κ2 N,N')bis-[3-(2-sulf-an-yl-idene-2,3-di-hydro-1,3-benzoxazol-3-yl)propano-ato-κO]zinc(II) monohydrate.","authors":"Zoxida Rasuljon Qizi Mamadaliyeva, Tulqinjon Abdusattor Ogli Sattarov, Odil Irgashevich Choriyev, Jalil Tulqin Ogli Qadirov, Jamshid Mengnorovich Ashurov","doi":"10.1107/S2056989026009722","DOIUrl":"https://doi.org/10.1107/S2056989026009722","url":null,"abstract":"The crystal structure of the title compound, [Zn(C10H8NO3S)2(C12H8N2)(H2O)]·H2O, is reported together with an analysis of its inter-molecular inter-actions. The ZnII ion is five-coordinate, being bonded to two monodentate carboxyl-ate O atoms from two crystallographically independent 3-(2-sulfanylidene-2,3-di-hydro-1,3-benzoxazol-3-yl)propano-ate ligands, two N atoms of a chelating 1,10-phenanthroline ligand and one water O atom. The coordination geometry is distorted square-pyramidal (τ5 ≃ 0.30). Although the two carboxyl-ate ligands adopt the same κO coordination mode, they differ in their Zn-O bond lengths and in the conformations of their propano-ate chains. In the crystal, O-H⋯O hydrogen bonds involving the coordinated and solvent water mol-ecules link the complexes into one-dimensional ribbons parallel to [100], reinforced by C-H⋯O and C-H⋯S contacts. Additional consolidation is provided by π-π stacking inter-actions involving the phenanthroline and benzoxazoline-derived aromatic rings. Hirshfeld surface analysis shows that H⋯H (42.0%), H⋯O/O⋯H (19.1%), H⋯S/S⋯H (13.7%) and H⋯C/C⋯H (11.9%) contacts dominate the inter-molecular surface, while C⋯C contacts (5.8%) are consistent with the observed π-π stacking.","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 10","pages":"1189-1194"},"PeriodicalIF":0.5,"publicationDate":"2026-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13638019/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149102723","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}

引用次数: 0