Acta Crystallographica Section E: Crystallographic Communications最新文献_第10页

Synthesis, crystal structure, Hirshfeld surface analysis, and energy framework of bis{3-(4-bromophenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-4H-1,2,4-triazol-4-ido}nickel(II) methanol disolvate and comparison with its chloro-substituted analogue 双-{3-（4-溴-苯基）-5-[6-（1h -吡唑-1-基）吡啶-2-基]- 4h -1,2,4-三唑-4-ido}镍（II）甲醇溶剂的合成、晶体结构、Hirshfeld表面分析和能量框架及其与氯取代类似物的比较

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2025-10-01 DOI: 10.1107/S2056989025007467

Kateryna Znovjyak , Sergiu Shova , Sergiy O. Nikitin , Yurii S. Moroz , Oksana Tananaiko , Sergey O. Malinkin , Maksym Seredyuk

The title compound, a neutral bis{3-(4-bromophenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-4H-1,2,4-triazol-4-ido}nickel(II) methanol disolvate, exhibits a distorted pseudooctahedral coordination environment around the metal ion. Due to the conical geometry and polar characteristics the molecules stack in one-dimensional columns that are connected by weak hydrogen bonds to form layers. These layers are arranged in a three-dimensional lattice without interlayer interactions closer than van der Waals distances.

The unit cell of the title compound, [Ni(C₁₆H₁₀BrN₆)₂]·2CH₃OH, contains a neutral complex and two methanol molecules. The Ni^II ion adopts a pseudooctahedral geometry, coordinated by two tridentate ligands via pyrazole, pyridine, and triazole N atoms. The average Ni—N bond length is 2.097 (4) Å. In the crystal, molecules form supramolecular chains through weak C–H⋯π interactions and further assemble into diperiodic layers via C—H⋯N/C interactions. Hirshfeld surface analysis shows H⋯H (32.1%), H⋯C/C⋯H (27.3%), H⋯N/N⋯H (14.9%), and H⋯Br/Br⋯H (14.6%) contacts. Interaction energies were evaluated using HF/3–21 G energy frameworks analysis. Structural parameters were compared to those of the chloro-containing analogue, and the effect of substituent variation was discussed.

标题化合物[Ni(C16H10BrN6)2]·2CH3OH的单元胞含有一个中性配合物和两个甲醇分子。NiII离子采用伪八面体几何结构，由两个三齿配体通过吡唑、吡啶和三唑N原子配位。Ni-N键的平均长度为2.097 (4)Å。在晶体中，分子通过弱C- h⋯N/C相互作用形成超分子链，并通过C- h⋯N/C相互作用进一步组装成双周期层。Hirshfeld表面分析显示H⋯H (32.1%), H⋯C/C⋯H (27.3%), H⋯N/N⋯H（14.9%）和H⋯Br/Br⋯H（14.6%）接触。采用HF/3-21 G能量框架分析评价相互作用能。并与含氯类似物的结构参数进行了比较，讨论了取代基变化的影响。

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Empowering learning in crystallography: launch of the Education and outreach section in Acta Crystallographica Section E 赋予晶体学学习权力：在《晶体学报》E部分推出教育和推广部分。

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2025-10-01 DOI: 10.1107/S2056989025005109

Shao-Liang Zheng , Sean Parkin

The Acta Crystallographica Section E announces a call for papers for its new Education and outreach section, dedicated to showcasing innovative practices, resources, and insights in crystallography and structural chemistry education and public engagement.

This editorial announces the launch of the Education and outreach section in Acta Crystallographica Section E, inspired by the success of the 2023 virtual issue on Modern approaches and tools for teaching crystallography. The section invites detailed advice on challenges encountered during structure solution and refinement, as well as tested educational activities, outreach reports, and practical teaching resources in crystallography and structural chemistry, with an emphasis on reproducibility and student involvement. Inaugural contributions are highlighted, and global submissions are welcomed to build a collaborative resource for advancing education in structural science.

这篇社论宣布在Acta Crystallographica section E中推出教育和推广部分，灵感来自2023年关于现代晶体学教学方法和工具的虚拟问题的成功。本节邀请对结构解决和改进过程中遇到的挑战的详细建议，以及经过测试的教育活动、扩展报告和晶体学和结构化学的实践教学资源，重点是可重复性和学生参与。我们将重点介绍首次投稿，欢迎全球投稿，以建立一个促进结构科学教育的合作资源。

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A remedy for unusual SHELXL weighting schemes 对不寻常的SHELXL加权方案的补救措施。

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2025-10-01 DOI: 10.1107/S2056989025007327

Sean Parkin

A remedy for unusual weighting schemes sometimes encountered in structure refinements with SHELXL is presented, along with a worked example.

In routine small-molecule structure refinements with SHELXL, the default weighting scheme relies on two adjustable parameters, a and b, in the WGHT command. For most refinements the a value is typically <0.1 while b is expected to be <1 or so. High values of a can be a consequence of poor counting statistics, i.e., weak data. Large values of b may result from uncorrected systematic errors and/or unresolved problems, such as missed symmetry, disorder, and twinning. Nevertheless, on occasion large b values persist, even when there are no apparent model deficiencies. In such cases, the available evidence suggests that the uncertainties derived during data reduction are too small. This short tutorial-style paper presents a straightforward means of achieving WGHT parameters within the expected ranges by fine-tuning parameters used in the Bruker data scaling, merging, and absorption correction program SADABS. Thus, it could also provide a basis for further exploration of weighting schemes in SHELXL. The general principles ought to be adaptable to data reduction software from other diffractometer manufacturers.

在使用SHELXL进行常规的小分子结构优化时，默认的加权方案依赖于WGHT命令中的两个可调参数a和b。对于大多数改进，a值通常是b，预期是a，这可能是计数统计不良的结果，即弱数据。较大的b值可能是由于未纠正的系统错误和/或未解决的问题，如遗漏的对称性、无序性和孪生。然而，即使没有明显的模型缺陷，有时也会存在较大的b值。在这种情况下，现有证据表明，在数据缩减过程中得出的不确定性太小。这篇简短的教程式论文介绍了一种简单的方法，通过微调布鲁克数据缩放、合并和吸收校正程序SADABS中使用的参数，在预期范围内实现WGHT参数。这也为进一步探索SHELXL中的权重方案提供了基础。一般原则应适用于其他衍射仪制造商的数据简化软件。

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引用次数: 0

A pentanuclear iridium(III) hydride cluster: aggregation of an iridium(I) precatalyst 五核铱（III）氢化物团簇：铱(I)预催化剂的聚集。

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2025-10-01 DOI: 10.1107/S2056989025008023

Ben. J. Tickner , Richard J. Gammons , Carlos Platas-Iglesias , Adrian C. Whitwood , Simon B. Duckett

The single-crystal X-ray structure analysis of a pentanuclear iridium hydride cluster containing four N-heterocyclic carbenes and a CO ligand was supported by DFT-calculations. The pentanuclear iridium core exhibits a trigonal–bipyramidal structure and the 15 hydride sites show terminal, μ₂- and μ₃-bridging coordination modes.

The crystal structure of a unique pentanuclear Ir cluster, tetrakis[1,3-bis(2,4,6-trimethylphenyl)-1,3-dihydro-2H-imidazol-2-ylidene-κC²]carbonyldi-μ₃-hydrido-tetra-μ₂-hydrido-nonahydridopentairidium(III), [Ir₅(μ₃-H)₂(μ₂-H)₄H₉(C₂₁H₂₄N₂)₄(CO)], has been refined from X-ray data and supported by density functional theory (DFT) calculations. The five iridium(III) sites of the cluster form a trigonal–bipyramidal structure: three are located in the equatorial triangular plane and are capped by axial metal sites above and below the centre of this plane. Four of these iridium atoms are associated with an N-heterocyclic carbene ligand, and a fifth, which is located in the equatorial plane, is bonded to a CO ligand, which must come from the methanol solvent. The 15 hydride ligands in the cluster could not be located in electron-density difference maps and their locations were optimized by using DFT approaches to calculate the lowest energy structure. These methods revealed the presence of nine terminal, four μ₂-, and two μ₃-bridging hydrides, which unusually cap faces of three metal atoms. The cluster formed from reaction of an Ir^I precursor with H₂ and NaOMe base in methanol, and it likely reflects an example of a catalytic deactivation product when active Ir^III hydrogenation, isotope exchange, or signal amplification by reversible exchange (SABRE) catalysts aggregate in solution to form crystalline or other solid-state products.

基于x射线数据，用密度泛函理论（DFT）计算得到了一种独特的五核Ir簇，即四基-[1,3-二-（2,4,6-三甲基-苯基）-1,3-二氢-2-咪唑-2-基-κ c 2]羰基-μ3-羟基-四-μ2-羟基-nona-羟基-铱（III）， [Ir5(μ3-H)2(μ2-H)4H9(C21H24N2)4(CO)]。星团的五个铱（III）位形成一个三角-双锥体结构：三个位于赤道三角形平面上，由平面中心上下的轴向金属位覆盖。其中四个铱原子与一个n杂环羰基配体相连，第五个原子位于赤道面上，与一个CO配体相连，而CO配体必须来自甲醇溶剂。簇中的15个氢化物配体无法在电子密度差图中定位，利用DFT方法计算最低能量结构，优化了它们的位置。这些方法发现了9个末端、4个μ2-和2个μ3-桥接氢化物的存在，它们不同寻常地覆盖在三个金属原子的表面。由IrI前驱体与H2和NaOMe碱在甲醇中反应形成的团簇，它可能反映了催化失活产物的一个例子，当活性IrIII加氢、同位素交换或可逆交换（SABRE）催化剂的信号放大在溶液中聚集形成晶体或其他固态产物。

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引用次数: 0

Different packing motifs mediated by hydrogen bonds in the hydrochloride salts of two pyridoxal N-acylhydrazone derivatives 两种吡哆醛n -酰基腙衍生物在氯化氢盐中氢键介导的不同填充基序。

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2025-10-01 DOI: 10.1107/S2056989025007856

Thais C. M. Nogueira , Marcus V. N. deSouza , James L. Wardell , William T. A. Harrison

The closely related title compounds show quite different hydrogen-bonding motifs from the same donor atoms in the cations.

The crystal structures of two hydrochloride salts of pyridoxal–N-acylhydrazone–Q (Q = heterocyclic aromatic ring) derivatives, viz. (E)-3-hydroxy-5-(hydroxymethyl)-2-methyl-4-{[(pyridin-4-ylformamido)imino]methyl}pyridin-1-ium chloride dihydrate, C₁₄H₁₅N₄O₃⁺·Cl⁻·2H₂O, (I), and (E)-3-hydroxy-5-(hydroxymethyl)-2-methyl-4-{[(pyrimidin-2-ylformamido)imino]methyl}pyridin-1-ium chloride dihydrate, C₁₃H₁₄N₅O₃⁺·Cl⁻·2H₂O, (II) are described. The cations, which are protonated at the pyridine N atom of the pyridoxal ring, have similar overall conformations: the dihedral angles between the pyridoxal ring and the terminal aromatic ring are 12.63 (12) and 6.11 (15)° for (I) and (II), respectively. Each cation features an intramolecular O—H⋯N hydrogen bond, which closes an S(6) ring, but a difference arises in the conformation of the C—C—C—O fragment terminated by the the ring carbon atom bonded to the side chain and the O atom of the hydroxymethyl group: gauche for (I) and anti for (II). The extended structures of (I) and (II) feature numerous strong (N—H and O—H donors) and weak (C—H donor) hydrogen bonds. In (I), the NH_p (pyridine) grouping links to the terminal N atom of the pendant unprotonated pyridine ring of an adjacent cation to generate [010] chains, whereas the NH_h (hydrazide) and OH_hm (hydroxymethyl) moieties link to chloride ion acceptors. In (II), the NH_p and OH_hm groupings bond to chloride anions whereas NH_h bonds to a water molecule. Hydrogen-bonded chains of water molecules occur in (I) and centrosymmetric tetramers in (II). The Hirshfeld surfaces of (I) and (II) are computed and the structures of related compounds are briefly compared.

描述了吡啶酮- n-酰基腙-Q （Q =杂环芳香环）衍生物(E)-3-羟基-5-（羟基-甲基）-2-甲基-4-{（吡啶酮-4-酰基甲胺）-亚氨基]-甲基}吡啶酮-1-氯二水合物C14H15N4O3 +·Cl-·2H2O， (I)和(E)-3-羟基-5-（羟基-甲基）-2-甲基-4-{（吡啶酮-2-酰基甲胺）-甲基}吡啶酮-1-氯二水合物C13H14N5O3 +·Cl- 2H2O，（II）的晶体结构。在吡哆环的吡啶N原子上质子化的阳离子具有相似的整体构象：(I)和（II）的吡哆环与末端芳环的二面角分别为12.63（12）和6.11（15）°。每个阳离子都有一个分子内O- h⋯N氢键，它关闭一个S(6)环，但C-C-C-O片段的构象存在差异，该片段由连接侧链的环状碳原子和羟基甲基的O原子终止：(I)的间扭式和（II）的反式。(I)和（II）的扩展结构具有许多强（N-H和O-H给体）和弱（C-H给体）氢键。在(I)中，NHp（吡啶）基团连接到相邻阳离子的悬垂的未质子化吡啶环的末端N原子生成[010]链，而NHh（肼）和OHhm（羟基-甲基）基团连接到氯离子受体。在（II）中，NHp和欧姆基团与氯离子结合，而NHh与水分子结合。水分子的氢键链出现在(I)和中心对称的四聚体（II）中。计算了(I)和（II）的Hirshfeld曲面，并对相关化合物的结构进行了简要比较。

{"title":"Different packing motifs mediated by hydrogen bonds in the hydrochloride salts of two pyridoxal N-acylhydrazone derivatives","authors":"Thais C. M. Nogueira , Marcus V. N. deSouza , James L. Wardell , William T. A. Harrison","doi":"10.1107/S2056989025007856","DOIUrl":"10.1107/S2056989025007856","url":null,"abstract":"<div><div>The closely related title compounds show quite different hydrogen-bonding motifs from the same donor atoms in the cations.</div></div><div><div>The crystal structures of two hydrochloride salts of pyridoxal–<em>N</em>-acylhydrazone–Q (Q = heterocyclic aromatic ring) derivatives, <em>viz</em>. (<em>E</em>)-3-hydroxy-5-(hydroxymethyl)-2-methyl-4-{[(pyridin-4-ylformamido)imino]methyl}pyridin-1-ium chloride dihydrate, C<sub>14</sub>H<sub>15</sub>N<sub>4</sub>O<sub>3</sub><sup>+</sup>·Cl<sup>−</sup>·2H<sub>2</sub>O, (<strong>I</strong>), and (<em>E</em>)-3-hydroxy-5-(hydroxymethyl)-2-methyl-4-{[(pyrimidin-2-ylformamido)imino]methyl}pyridin-1-ium chloride dihydrate, C<sub>13</sub>H<sub>14</sub>N<sub>5</sub>O<sub>3</sub><sup>+</sup>·Cl<sup>−</sup>·2H<sub>2</sub>O, (<strong>II</strong>) are described. The cations, which are protonated at the pyridine N atom of the pyridoxal ring, have similar overall conformations: the dihedral angles between the pyridoxal ring and the terminal aromatic ring are 12.63 (12) and 6.11 (15)° for (<strong>I</strong>) and (<strong>II</strong>), respectively. Each cation features an intramolecular O—H⋯N hydrogen bond, which closes an <em>S</em>(6) ring, but a difference arises in the conformation of the C—C—C—O fragment terminated by the the ring carbon atom bonded to the side chain and the O atom of the hydroxymethyl group: <em>gauche</em> for (<strong>I</strong>) and <em>anti</em> for (<strong>II</strong>). The extended structures of (<strong>I</strong>) and (<strong>II</strong>) feature numerous strong (N—H and O—H donors) and weak (C—H donor) hydrogen bonds. In (<strong>I</strong>), the NH<sub>p</sub> (pyridine) grouping links to the terminal N atom of the pendant unprotonated pyridine ring of an adjacent cation to generate [010] chains, whereas the NH<sub>h</sub> (hydrazide) and OH<sub>hm</sub> (hydroxymethyl) moieties link to chloride ion acceptors. In (<strong>II</strong>), the NH<sub>p</sub> and OH<sub>hm</sub> groupings bond to chloride anions whereas NH<sub>h</sub> bonds to a water molecule. Hydrogen-bonded chains of water molecules occur in (<strong>I</strong>) and centrosymmetric tetramers in (<strong>II</strong>). The Hirshfeld surfaces of (<strong>I</strong>) and (<strong>II</strong>) are computed and the structures of related compounds are briefly compared.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 10","pages":"Pages 938-943"},"PeriodicalIF":0.6,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145243423","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis and structure of a square-planar copper–norflaxacin coordination complex 方形平面铜-诺氟沙星配合物的合成与结构。

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2025-10-01 DOI: 10.1107/S205698902500787X

Abdusamat Rasulov , Batirbay Torambetov , Jabbor Suyunov , Sadridin Eshkaraev , Laziza Kholmurodova , Bekzod Babamuratov , Jamshid Ashurov

The title complex adopts a square-planar geometry, involving the bidentate chelation of two norfloxacin molecules with copper, while nitrate ions acts as counter-ions.

The title coordination complex, bis[4-(3-carboxylato-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinolin-7-yl)piperazin-1-ium-κ²O³,O⁴]copper(II) dinitrate, [Cu(C₁₆H₁₈FN₃O₃)₂](NO₃)₂, was synthesized from norfloxacin (NF) and Cu(NO₃)₂·3H₂O. The asymmetric unit contains half a molecule of [Cu(NF)₂] and one nitrate anion, with the copper atom located at a special crystallographic position with 1 site symmetry. The NF ligands are zwitterionic and coordinate to the metal atom via two oxygen atoms and the nitrate ions remain uncoordinated as counter-ions. The supramolecular features include π–π stacking interactions as well as N—H⋯O and C—H⋯F hydrogen bonds and short [2.718 (3) Å] F⋯F interactions, which facilitate the formation of a columnar assembly parallel to the b-axis. Hirshfeld surface and two-dimensional fingerprint plot analysis were used to quantify the supramolecular interactions of the compound.

以诺氟沙星（NF）和Cu(NO3)2·3H2O为原料合成了二-[4-（3-羧基-1-乙基-6-氟-4-氧-1,4-二氢喹啉-7-基）哌嗪-1-ium-κ2 O，O，4]硝酸铜（II） [Cu(C16H18FN3O3)2](NO3)2。不对称单元包含半分子[Cu(NF)2]和一个硝酸阴离子，其中铜原子位于特殊的晶体位置，具有1位对称。NF配体为两性离子，通过两个氧原子与金属原子配位，硝酸根离子作为反离子保持不配位。超分子特征包括π-π堆叠相互作用以及N-H⋯O和C-H⋯F氢键和短[2.718 (3)Å] F⋯F相互作用，这些相互作用有助于形成平行于b轴的柱状组合。利用Hirshfeld表面和二维指纹图谱分析定量分析了化合物的超分子相互作用。

{"title":"Synthesis and structure of a square-planar copper–norflaxacin coordination complex","authors":"Abdusamat Rasulov , Batirbay Torambetov , Jabbor Suyunov , Sadridin Eshkaraev , Laziza Kholmurodova , Bekzod Babamuratov , Jamshid Ashurov","doi":"10.1107/S205698902500787X","DOIUrl":"10.1107/S205698902500787X","url":null,"abstract":"<div><div>The title complex adopts a square-planar geometry, involving the bidentate chelation of two norfloxacin molecules with copper, while nitrate ions acts as counter-ions.</div></div><div><div>The title coordination complex, bis[4-(3-carboxylato-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinolin-7-yl)piperazin-1-ium-κ<sup>2</sup><em>O</em><sup>3</sup>,<em>O</em><sup>4</sup>]copper(II) dinitrate, [Cu(C<sub>16</sub>H<sub>18</sub>FN<sub>3</sub>O<sub>3</sub>)<sub>2</sub>](NO<sub>3</sub>)<sub>2</sub>, was synthesized from norfloxacin (NF) and Cu(NO<sub>3</sub>)<sub>2</sub>·3H<sub>2</sub>O. The asymmetric unit contains half a molecule of [Cu(NF)<sub>2</sub>] and one nitrate anion, with the copper atom located at a special crystallographic position with 1 site symmetry. The NF ligands are zwitterionic and coordinate to the metal atom <em>via</em> two oxygen atoms and the nitrate ions remain uncoordinated as counter-ions. The supramolecular features include π–π stacking interactions as well as N—H⋯O and C—H⋯F hydrogen bonds and short [2.718 (3) Å] F⋯F interactions, which facilitate the formation of a columnar assembly parallel to the <em>b</em>-axis. Hirshfeld surface and two-dimensional fingerprint plot analysis were used to quantify the supramolecular interactions of the compound.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 10","pages":"Pages 944-947"},"PeriodicalIF":0.6,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145243452","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

catena-Poly[[(5,5′-dimethyl-2,2′-bipyridine)nickel(II)]-μ2-azido-κ2N:N-μ2-azido-κ2N:N′]: synthesis, crystal structure, Hirshfeld surface analysis and DFT calculations 链-聚[[（5,5'-二甲基-2,2'-双吡啶）镍（II）]-μ2-azido-κ2 N:N-μ2-azido-κ2 N:N']：合成、晶体结构、Hirshfeld表面分析和DFT计算。

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2025-10-01 DOI: 10.1107/S2056989025008151

Zouaoui Setifi , Fatima Setifi , David K. Geiger , Thierry Maris , Loai Aljerf , Christopher Glidewell

The title compound, [Ni(N₃)₂(C₁₂H₁₂N₂)]_n, was synthesized solvothermally and characterized crystallographically. In the crystal, adjacent polymer chains are linked into sheets by means of a single C—H⋯N hydrogen bond.

The title compound, [Ni(N₃)₂(C₁₂H₁₂N₂)]_n, was synthesized solvothermally and characterized crystallographically. The compound forms a one-dimensional coordination polymer containing alternating spiro-fused four- and eight-membered rings, in which both ring types are centrosymmetric. Adjacent polymer chains are linked into sheets by means of a single C—H⋯N hydrogen bond. Hirshfeld surface analysis was used to investigate the intermolecular interactions. DFT calculations were used to explore the conformation of the bridging azides and to compare the stability of this compound with those previously reported [Setifi et al. (2022##). Acta Cryst. C78, 449–454].

用溶剂热法合成了标题化合物[Ni(N3)2(C12H12N2)] n，并对其进行了晶体学表征。该化合物形成一种一维配位聚合物，包含交替的螺熔四元环和八元环，其中两种环类型都是中心对称的。相邻的聚合物链通过单个C-H⋯N氢键连接成薄片。采用Hirshfeld表面分析方法研究分子间相互作用。DFT计算用于探索桥接叠氮化物的构象，并将该化合物的稳定性与先前报道的化合物进行比较[Setifi et al.（2022▸▸）]。Acta结晶。C78, 449 - 454]。

{"title":"catena-Poly[[(5,5′-dimethyl-2,2′-bipyridine)nickel(II)]-μ2-azido-κ2N:N-μ2-azido-κ2N:N′]: synthesis, crystal structure, Hirshfeld surface analysis and DFT calculations","authors":"Zouaoui Setifi , Fatima Setifi , David K. Geiger , Thierry Maris , Loai Aljerf , Christopher Glidewell","doi":"10.1107/S2056989025008151","DOIUrl":"10.1107/S2056989025008151","url":null,"abstract":"<div><div>The title compound, [Ni(N<sub>3</sub>)<sub>2</sub>(C<sub>12</sub>H<sub>12</sub>N<sub>2</sub>)]<sub><em>n</em></sub>, was synthesized solvothermally and characterized crystallographically. In the crystal, adjacent polymer chains are linked into sheets by means of a single C—H⋯N hydrogen bond.</div></div><div><div>The title compound, [Ni(N<sub>3</sub>)<sub>2</sub>(C<sub>12</sub>H<sub>12</sub>N<sub>2</sub>)]<sub><em>n</em></sub>, was synthesized solvothermally and characterized crystallographically. The compound forms a one-dimensional coordination polymer containing alternating spiro-fused four- and eight-membered rings, in which both ring types are centrosymmetric. Adjacent polymer chains are linked into sheets by means of a single C—H⋯N hydrogen bond. Hirshfeld surface analysis was used to investigate the intermolecular interactions. DFT calculations were used to explore the conformation of the bridging azides and to compare the stability of this compound with those previously reported [Setifi <em>et al.</em> (2022<span><span>#</span></span><span><span>#</span></span>). <em>Acta Cryst</em>. C<strong>78</strong>, 449–454].</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 10","pages":"Pages 977-981"},"PeriodicalIF":0.6,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145243532","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Crystal structure of 4-bromocinnamic anhydride 4-溴肉桂酸酐的晶体结构。

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2025-10-01 DOI: 10.1107/S2056989025007789

Yuliana Ramos Cotrina , Jhesua Valencia , Ronan Le Lagadec , Fernando Cuenú-Cabezas , Jovanny A. Gómez Castaño

The title compound features a three-dimensional supramolecular architecture, which is sustained by a set of weak hydrogen bonding and stacking interactions. Hirshfeld surface and interaction energy analyses confirm dispersion-driven interactions as the dominant contributors to the packing.

In the crystal, molecules of the title compound [systematic name: (E)-3-(4-bromophenyl)prop-2-enoyl (E)-3-(4-bromophenyl)prop-2-enoate], C₁₈H₁₂Br₂O₃, reside across twofold axes passing through the central O atom of the C(O)—O—C(O) linkage [Z′ = ½]. The molecule framework adopts an E configuration across the C=C bonds and a gauche conformation across the anhydride bridge, with a O—C—O—C torsion angle of 31.70 (11)°. The three-dimensional supramolecular structure is governed by the interplay of C—H⋯O hydrogen bonds and slipped stacking interactions involving carbonyl/C₆H₄Br and antiparallel C₆H₄Br/C₆H₄Br pairs. Hirshfeld surface and fingerprint plot analyses reveal major contributions from Br⋯H/H⋯Br and O⋯H/H⋯O contacts. The largest interaction energies (up to −48.9 kJ mol⁻¹) are associated with stacking of the molecules, which highlight the dispersion-dominated stabilization. The comparable energetics of hydrogen-bonded pairs (−37.9 kJ mol⁻¹) is a result of as many as four synergetic geometrically favorable C—H⋯O interactions. The study represents the first structural characterization of a p-halogenated cinnamic anhydride and these findings could be applicable to crystal design with cinnamic derivatives.

在晶体中，标题化合物[系统名称：(E)-3-（4-溴-苯基）丙-2-烯酸酯(E)-3-（4-溴-苯基）丙-2-烯酸酯]C18H12Br2O3的分子分布在两个轴上，穿过C(O)-O-C(O)键的中心O原子[Z' =½]。分子骨架在C=C键上呈E构型，在酸酐桥上呈间扭构象，O-C-O-C扭转角为31.70（11）°。三维超分子结构由C-H⋯O氢键的相互作用和涉及碳基/C6H4Br和反平行C6H4Br/C6H4Br对的滑动堆叠相互作用控制。Hirshfeld表面和指纹图分析揭示了Br⋯H/H⋯Br和O⋯H/H⋯O接触的主要贡献。最大的相互作用能（高达-48.9 kJ mol-1）与分子的堆叠有关，这突出了色散主导的稳定性。氢键对的可比较能量（-37.9 kJ mol-1）是多达四种几何上有利的协同C-H⋯O相互作用的结果。该研究首次表征了对卤化肉桂酸酐的结构特征，这些发现可用于肉桂衍生物的晶体设计。

{"title":"Crystal structure of 4-bromocinnamic anhydride","authors":"Yuliana Ramos Cotrina , Jhesua Valencia , Ronan Le Lagadec , Fernando Cuenú-Cabezas , Jovanny A. Gómez Castaño","doi":"10.1107/S2056989025007789","DOIUrl":"10.1107/S2056989025007789","url":null,"abstract":"<div><div>The title compound features a three-dimensional supramolecular architecture, which is sustained by a set of weak hydrogen bonding and stacking interactions. Hirshfeld surface and interaction energy analyses confirm dispersion-driven interactions as the dominant contributors to the packing.</div></div><div><div>In the crystal, molecules of the title compound [systematic name: (<em>E</em>)-3-(4-bromophenyl)prop-2-enoyl (<em>E</em>)-3-(4-bromophenyl)prop-2-enoate], C<sub>18</sub>H<sub>12</sub>Br<sub>2</sub>O<sub>3</sub>, reside across twofold axes passing through the central O atom of the C(O)—O—C(O) linkage [<em>Z</em>′ = ½]. The molecule framework adopts an <em>E</em> configuration across the C=C bonds and a <em>gauche</em> conformation across the anhydride bridge, with a O—C—O—C torsion angle of 31.70 (11)°. The three-dimensional supramolecular structure is governed by the interplay of C—H⋯O hydrogen bonds and slipped stacking interactions involving carbonyl/C<sub>6</sub>H<sub>4</sub>Br and antiparallel C<sub>6</sub>H<sub>4</sub>Br/C<sub>6</sub>H<sub>4</sub>Br pairs. Hirshfeld surface and fingerprint plot analyses reveal major contributions from Br⋯H/H⋯Br and O⋯H/H⋯O contacts. The largest interaction energies (up to −48.9 kJ mol<sup>−1</sup>) are associated with stacking of the molecules, which highlight the dispersion-dominated stabilization. The comparable energetics of hydrogen-bonded pairs (−37.9 kJ mol<sup>−1</sup>) is a result of as many as four synergetic geometrically favorable C—H⋯O interactions. The study represents the first structural characterization of a <em>p</em>-halogenated cinnamic anhydride and these findings could be applicable to crystal design with cinnamic derivatives.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 10","pages":"Pages 932-937"},"PeriodicalIF":0.6,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145243622","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Crystal structure and Hirshfeld surface analysis of bis(2-amino-1-methylbenzimidazole-κN3)bis(salicylato-κ2O,O′)copper(II) 双-（2-氨基-1-甲基-苯并咪唑-κ n3）双-（水杨酸-κ 2o，O'）铜的晶体结构和Hirshfeld表面分析（II）。

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2025-10-01 DOI: 10.1107/S2056989025007960

Salmon Mukhammadiev , Feruza Fayzullayeva , Zukhra Kadirova , Akmaljon Tojiboev , Jamshid Ashurov , Shahlo Daminova

In the title compound, the Cu^II cation lies on an inversion center and exhibits a distorted octahedral coordination geometry, formed by two 2-amino-1-methylbenzimidazole ligands coordinating via their ring nitrogen atom and two bidentate salicylate anions binding through the carboxylate oxygen atoms.

The title complex, [Cu(C₇H₅O₃)₂(C₈H₉N₃)₂], crystallizes in the monoclinic space group C2/c. The Cu^II cation is located on an inversion center and adopts a distorted octahedral coordination environment defined by two aromatic N atoms from neutral 2-amino-1-methylbenzimidazole ligands and by four O atoms from two bidentate salicylate anions coordinating via their carboxylate groups. The tri-periodic supramolecular network features intra- and intermolecular O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds, along with π–π stacking and C—H⋯π interactions. Hirshfeld surface analysis indicates that H⋯H (43.7% contribution), C⋯H/H⋯C (35.8%), and O⋯H/H⋯O (14.1%) contacts dominate the intermolecular interactions.

标题配合物[Cu(C7H5O3)2(C8H9N3)2]在单斜空间群C2/c中结晶。CuII阳离子位于反转中心，采用扭曲的八面体配位环境，由中性2-氨基-1-甲基-苯并咪唑配体中的两个芳香N原子和两个双齿水杨酸阴离子中的四个O原子通过其羧基配位确定。三周期超分子网络具有分子内和分子间的O- h⋯O， N-H⋯O和C-H⋯O氢键，以及π-π堆叠和C-H⋯π相互作用。Hirshfeld表面分析表明，H⋯H（贡献43.7%）、C⋯H/H⋯C（35.8%）和O⋯H/H⋯O（14.1%）接触主导了分子间相互作用。

{"title":"Crystal structure and Hirshfeld surface analysis of bis(2-amino-1-methylbenzimidazole-κN3)bis(salicylato-κ2O,O′)copper(II)","authors":"Salmon Mukhammadiev , Feruza Fayzullayeva , Zukhra Kadirova , Akmaljon Tojiboev , Jamshid Ashurov , Shahlo Daminova","doi":"10.1107/S2056989025007960","DOIUrl":"10.1107/S2056989025007960","url":null,"abstract":"<div><div>In the title compound, the Cu<sup>II</sup> cation lies on an inversion center and exhibits a distorted octahedral coordination geometry, formed by two 2-amino-1-methylbenzimidazole ligands coordinating <em>via</em> their ring nitrogen atom and two bidentate salicylate anions binding through the carboxylate oxygen atoms.</div></div><div><div>The title complex, [Cu(C<sub>7</sub>H<sub>5</sub>O<sub>3</sub>)<sub>2</sub>(C<sub>8</sub>H<sub>9</sub>N<sub>3</sub>)<sub>2</sub>], crystallizes in the monoclinic space group <em>C</em>2/<em>c</em>. The Cu<sup>II</sup> cation is located on an inversion center and adopts a distorted octahedral coordination environment defined by two aromatic N atoms from neutral 2-amino-1-methylbenzimidazole ligands and by four O atoms from two bidentate salicylate anions coordinating <em>via</em> their carboxylate groups. The tri-periodic supramolecular network features intra- and intermolecular O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds, along with π–π stacking and C—H⋯π interactions. Hirshfeld surface analysis indicates that H⋯H (43.7% contribution), C⋯H/H⋯C (35.8%), and O⋯H/H⋯O (14.1%) contacts dominate the intermolecular interactions.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 10","pages":"Pages 968-971"},"PeriodicalIF":0.6,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145243557","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis and crystal structure of catena-poly[[dibromidozinc(II)]-μ-2,3-dimethylpyrazine-κ2N1:N4] 链链聚[[二溴代锌（II）]-μ-2,3-二甲基吡嗪-κ2 N 1:N 4]的合成与晶体结构

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2025-10-01 DOI: 10.1107/S2056989025007613

Christian Näther , Gaurav Bhosekar

ZnBr₂(2,3-dimethylpyrazine) is reported as isotypic to its zinc chloride counterpart. In the crystal, the Zn cations are connected by the 2,3-dimethylpyrazine ligands into corrugated chains.

The title compound, [ZnBr₂(C₆H₈N₂)₂]_n, was prepared by the reaction of zinc bromide with 2,3-dimethylpyrazine in acetonitrile and is isotypic to the corresponding compound with zinc chloride reported recently [Näther & Bhosekar (2025#). Acta Cryst. E4, 813–820]. The asymmetric unit consists of one zinc cation, two crystallographically independent bromide anions and one 2,3-dimethylpyrazine ligand, all of which are located in general positions. In the crystal, the Zn cations are tetrahedrally coordinated by two bromide anions and two 2,3-dimethylpyrazine ligands and are linked by bridging 2,3-dimethylpyrazine ligands into corrugated chains that proceed along the c-axis direction. Measurements using powder X-ray diffraction show that a pure crystalline phase was obtained.

标题化合物[ZnBr2(C6H8N2)2] n是由溴化锌与2,3-二甲基吡嗪在乙腈中反应制备的，与最近报道的与氯化锌对应的化合物具有同型关系[Näther & Bhosekar（2025▸）]。Acta结晶。E4, 813 - 820]。不对称单元由一个锌阳离子、两个晶体独立的溴离子和一个2,3-二甲基吡嗪配体组成，它们都位于一般位置。在晶体中，Zn阳离子由两个溴离子和两个2,3-二甲基吡嗪配体四面体配位，并通过桥接2,3-二甲基吡嗪配体连接成沿c轴方向的波纹链。粉末x射线衍射测量表明，获得了纯晶相。

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