The isotypic strontium analogue of the mineral henmilite, Sr2Cu(OH)4[B(OH)4]2, displays a quasi two-dimensional spin system with CuII ions.
Single crystals of distrontium copper(II) tetrahydroxide bis(tetrahydroxidoborate), Sr2Cu(OH)4[B(OH)4]2, were obtained by an ammonia evaporation method at room temperature. The compound crystallizes in the triclinic system, space group P1, and is isotypic with the calcium analogue henmilite, Ca2Cu(OH)4[B(OH)4]2. The {Cu(OH)4} units form a deformed square lattice in the ac plane, giving rise to a quasi-two-dimensional arrangement of CuII ions. An intricate network of O—H⋯O hydrogen bonds of medium strengths with the [B(OH)4] units as the primary donor groups consolidate the framework structure.
{"title":"Synthesis and crystal structure of Sr2Cu(OH)4[B(OH)4]2","authors":"Hibiki Kunisawa , Jun-ichi Yamaura , Toshihiro Nomura","doi":"10.1107/S2056989025011491","DOIUrl":"10.1107/S2056989025011491","url":null,"abstract":"<div><div>The isotypic strontium analogue of the mineral henmilite, Sr<sub>2</sub>Cu(OH)<sub>4</sub>[B(OH)<sub>4</sub>]<sub>2</sub>, displays a quasi two-dimensional spin system with Cu<sup>II</sup> ions.</div></div><div><div>Single crystals of distrontium copper(II) tetrahydroxide bis(tetrahydroxidoborate), Sr<sub>2</sub>Cu(OH)<sub>4</sub>[B(OH)<sub>4</sub>]<sub>2</sub>, were obtained by an ammonia evaporation method at room temperature. The compound crystallizes in the triclinic system, space group <em>P</em>1, and is isotypic with the calcium analogue henmilite, Ca<sub>2</sub>Cu(OH)<sub>4</sub>[B(OH)<sub>4</sub>]<sub>2</sub>. The {Cu(OH)<sub>4</sub>} units form a deformed square lattice in the <em>ac</em> plane, giving rise to a quasi-two-dimensional arrangement of Cu<sup>II</sup> ions. An intricate network of O—H⋯O hydrogen bonds of medium strengths with the [B(OH)<sub>4</sub>] units as the primary donor groups consolidate the framework structure.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 103-106"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963229","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}
Pub Date : 2026-01-01DOI: 10.1107/S2056989025011028
Aidan P. McKay , David B. Cordes , Mohd Abdul Fatah Abdul Manan
The crystal structures of a solvated and an unsolvated dithiocarbazate imine derivatives are compared and contrasted.
The syntheses and structures of 2-fluorobenzyl (Z)-2-(2-oxoindolin-3-ylidene)hydrazine-1-carbodithioate dimethyl sulfoxide monosolvate, C16H12FN3OS2·C2H6OS (1) and 2-fluorobenzyl (Z)-2-(5-bromo-2-oxoindolin-3-ylidene)hydrazine-1-carbodithioate, C16H11BrFN3OS2 (2) are reported. Both structures feature a Z-configuration with respect to the C=N bond and the fluorobenzyl ring is approximately orthogonal to the isatin moiety. For 1, the crystal packing features weak Car—H⋯S (ar = aromatic) hydrogen bonds that link adjacent molecules in a C(10) fashion to form pleated chains propagating along [001] and short S⋯O contacts between dimethyl sulfoxide solvent molecules forming chains along [010]. The N—H hydrogen bond donors in 1 form either intramolecular or discrete N—H⋯O(DMSO) hydrogen bonds. In 2, alternating R22(8)-type pairwise N—H⋯O hydrogen bonds and short F⋯Br contacts link the molecules into chains propagating along [210]. The later unsolvated structure is of notably poorer quality and exhibits disorder in its o-fluorobenzyl group, with a 180° flip and a small twist around the S—C bond. These findings are consistent with the results of Hirshfeld surface analyses.
{"title":"Different intermolecular interactions in solvated and unsolvated isatin-based dithiocarbazate imine derivatives","authors":"Aidan P. McKay , David B. Cordes , Mohd Abdul Fatah Abdul Manan","doi":"10.1107/S2056989025011028","DOIUrl":"10.1107/S2056989025011028","url":null,"abstract":"<div><div>The crystal structures of a solvated and an unsolvated dithiocarbazate imine derivatives are compared and contrasted.</div></div><div><div>The syntheses and structures of 2-fluorobenzyl (<em>Z</em>)-2-(2-oxoindolin-3-ylidene)hydrazine-1-carbodithioate dimethyl sulfoxide monosolvate, C<sub>16</sub>H<sub>12</sub>FN<sub>3</sub>OS<sub>2</sub>·C<sub>2</sub>H<sub>6</sub>OS (<strong>1</strong>) and 2-fluorobenzyl (<em>Z</em>)-2-(5-bromo-2-oxoindolin-3-ylidene)hydrazine-1-carbodithioate, C<sub>16</sub>H<sub>11</sub>BrFN<sub>3</sub>OS<sub>2</sub> (<strong>2</strong>) are reported. Both structures feature a <em>Z</em>-configuration with respect to the C=N bond and the fluorobenzyl ring is approximately orthogonal to the isatin moiety. For <strong>1</strong>, the crystal packing features weak C<sub>ar</sub>—H⋯S (ar = aromatic) hydrogen bonds that link adjacent molecules in a <em>C</em>(10) fashion to form pleated chains propagating along [001] and short S⋯O contacts between dimethyl sulfoxide solvent molecules forming chains along [010]. The N—H hydrogen bond donors in <strong>1</strong> form either intramolecular or discrete N—H⋯O<sub>(DMSO)</sub> hydrogen bonds. In <strong>2</strong>, alternating <em>R</em><sup>2</sup><sub>2</sub>(8)-type pairwise N—H⋯O hydrogen bonds and short F⋯Br contacts link the molecules into chains propagating along [210]. The later unsolvated structure is of notably poorer quality and exhibits disorder in its <em>o</em>-fluorobenzyl group, with a 180° flip and a small twist around the S—C bond. These findings are consistent with the results of Hirshfeld surface analyses.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 72-76"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963219","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}
The crystal structure of the complex tetrachloridobis(1H-imidazo[4,5-b]pyridin-4-ium-κN3)iron(II) has been determined. The compound crystallizes in the monoclinic system and shows an octahedral coordination environment around the Fe centre.
The title coordination complex tetrachloridobis(1H-imidazo[4,5-b]pyridin-4-ium-κN3)iron(II), [FeCl4(C6H6N3)2] or [FeCl4(LH)2], was synthesized and structurally characterized by single-crystal X-ray diffraction. The complex crystallizes in the triclinic space group P1. The iron atom (site symmetry
) is hexa-coordinated, adopting a slightly distorted octahedral geometry defined by two 1H-imidazo[4,5-b]pyridinium ligands and four chloride anions. In the crystal, N—H⋯Cl hydrogen bonds generate two-dimensional layers parallel to the ab plane, while the three-dimensional supramolecular framework is further consolidated by C—H⋯Cl interactions. In addition, π–π stacking interactions contribute to the overall cohesion of the crystal structure. Hirshfeld surface analysis indicates the significance of various intermolecular contacts in the crystal packing, with major contributions from Cl⋯H/H⋯Cl (43.2%), H⋯H (22.5%), C⋯H/H⋯C (16.4%), H⋯N/N⋯H (4.4%), N⋯C/C⋯N (3.7%), C⋯C (3.6%), Cl⋯N/N⋯Cl (3.2%), Cl⋯C/C⋯Cl (2.4%), and N⋯N (0.6%) interactions.
{"title":"Crystal structure and Hirshfeld surface analysis of [FeCl4(LH)2] (LH = 1H-imidazo[4,5-b]pyridin-4-ium)","authors":"Soffa Imene , Bouhidel Zakaria , Sahli Kaouther , Cherouana Aouatef , Bendeif El-Eulmi","doi":"10.1107/S2056989025010564","DOIUrl":"10.1107/S2056989025010564","url":null,"abstract":"<div><div>The crystal structure of the complex tetrachloridobis(1<em>H</em>-imidazo[4,5-<em>b</em>]pyridin-4-ium-κ<em>N</em><sup>3</sup>)iron(II) has been determined. The compound crystallizes in the monoclinic system and shows an octahedral coordination environment around the Fe centre.</div></div><div><div>The title coordination complex tetrachloridobis(1<em>H</em>-imidazo[4,5-<em>b</em>]pyridin-4-ium-κ<em>N</em><sup>3</sup>)iron(II), [FeCl<sub>4</sub>(C<sub>6</sub>H<sub>6</sub>N<sub>3</sub>)<sub>2</sub>] or [FeCl<sub>4</sub>(LH)<sub>2</sub>], was synthesized and structurally characterized by single-crystal X-ray diffraction. The complex crystallizes in the triclinic space group <em>P</em>1. The iron atom (site symmetry <blockquote><div><figure></figure></div></blockquote>) is hexa-coordinated, adopting a slightly distorted octahedral geometry defined by two 1<em>H</em>-imidazo[4,5-<em>b</em>]pyridinium ligands and four chloride anions. In the crystal, N—H⋯Cl hydrogen bonds generate two-dimensional layers parallel to the <em>ab</em> plane, while the three-dimensional supramolecular framework is further consolidated by C—H⋯Cl interactions. In addition, π–π stacking interactions contribute to the overall cohesion of the crystal structure. Hirshfeld surface analysis indicates the significance of various intermolecular contacts in the crystal packing, with major contributions from Cl⋯H/H⋯Cl (43.2%), H⋯H (22.5%), C⋯H/H⋯C (16.4%), H⋯N/N⋯H (4.4%), N⋯C/C⋯N (3.7%), C⋯C (3.6%), Cl⋯N/N⋯Cl (3.2%), Cl⋯C/C⋯Cl (2.4%), and N⋯N (0.6%) interactions.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 10-13"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963291","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}
Pub Date : 2026-01-01DOI: 10.1107/S2056989025010862
Takumi Kinoshita , Hiroshi Segawa
In the title RuII complex, a meridionally bound 4,4′,4′′-tris(methoxycarbonyl)terpyridine and a dimethoxyphenylphosphine ligand define a distorted trans-RuN3PCl2 octahedral coordination environment, and water molecules of crystallization bridge pairs of complex molecules into discrete hydrogen-bonded dimers.
In the title compound, [RuCl2(C21H17N3O6)(C8H11O2P)]·H2O, the RuII atom is coordinated by three N atoms of a meridionally bound 4,4′,4′′-tris(methoxycarbonyl)-2,2′:6′,2′′-terpyridine ligand, a phosphinite P donor and two chloride ligands in a distorted octahedral geometry. The Ru—N distances lie in the range 1.996 (2)–2.078 (2) Å, with a Ru—P distance of 2.2879 (9) Å and Ru—Cl distances of 2.3713 (8) and 2.4191 (8) Å; the N—Ru—N bite angles are 78.59 (9) and 79.10 (9)°, with an N—Ru—N angle of 157.30 (9)° within the terpyridine chelate. The methyl ester groups adopt conformations that minimize steric interactions with the phosphinite phenyl ring and provide potential anchoring sites in the corresponding carboxylic acid dye. In the crystal, pairs of complex molecules are linked into discrete hydrogen-bonded dimers by the water molecule of crystallization: one H atom forms an O—H⋯O contact to a methyl carbonyl O atom [H⋯O = 2.17 Å] and the other H atom forms an O—H⋯Cl contact to a trans chloride ligand of a neighbouring complex [H⋯Cl = 2.40 Å].
{"title":"Crystal structure and near-infrared emission of trans-dichlorido(dimethoxyphenylphosphine)[4,4′,4′′-tris(methoxycarbonyl)-2,2′:6′,2′′-terpyridine]ruthenium(II) monohydrate","authors":"Takumi Kinoshita , Hiroshi Segawa","doi":"10.1107/S2056989025010862","DOIUrl":"10.1107/S2056989025010862","url":null,"abstract":"<div><div>In the title Ru<sup>II</sup> complex, a meridionally bound 4,4′,4′′-tris(methoxycarbonyl)terpyridine and a dimethoxyphenylphosphine ligand define a distorted <em>trans</em>-RuN<sub>3</sub>PCl<sub>2</sub> octahedral coordination environment, and water molecules of crystallization bridge pairs of complex molecules into discrete hydrogen-bonded dimers.</div></div><div><div>In the title compound, [RuCl<sub>2</sub>(C<sub>21</sub>H<sub>17</sub>N<sub>3</sub>O<sub>6</sub>)(C<sub>8</sub>H<sub>11</sub>O<sub>2</sub>P)]·H<sub>2</sub>O, the Ru<sup>II</sup> atom is coordinated by three N atoms of a meridionally bound 4,4′,4′′-tris(methoxycarbonyl)-2,2′:6′,2′′-terpyridine ligand, a phosphinite P donor and two chloride ligands in a distorted octahedral geometry. The Ru—N distances lie in the range 1.996 (2)–2.078 (2) Å, with a Ru—P distance of 2.2879 (9) Å and Ru—Cl distances of 2.3713 (8) and 2.4191 (8) Å; the N—Ru—N bite angles are 78.59 (9) and 79.10 (9)°, with an N—Ru—N angle of 157.30 (9)° within the terpyridine chelate. The methyl ester groups adopt conformations that minimize steric interactions with the phosphinite phenyl ring and provide potential anchoring sites in the corresponding carboxylic acid dye. In the crystal, pairs of complex molecules are linked into discrete hydrogen-bonded dimers by the water molecule of crystallization: one H atom forms an O—H⋯O contact to a methyl carbonyl O atom [H⋯O = 2.17 Å] and the other H atom forms an O—H⋯Cl contact to a <em>trans</em> chloride ligand of a neighbouring complex [H⋯Cl = 2.40 Å].</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 51-55"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963228","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}
The copper(II) complex bis(acetato-κ2O,O′)(2-(phenylmethyl)-1H-benzimidazolyl)copper(II) crystallizes in the monoclinic space group P21/n with the Cu2+ ion exhibiting a distorted octahedral geometry. The crystal packing features N—H⋯O and C—H⋯π interactions.
The title copper(II) complex, [Cu(C2H3O2)2(C14H12N2)2], was synthesized and structurally characterized. It crystallizes in the monoclinic space group P21/n with one molecule per asymmetric unit. The Cu2+ ion exhibits a distorted octahedral (4 + 2) coordination geometry. The crystal packing is consolidated by N—H⋯O hydrogen bonds and C—H⋯π interactions. Hirshfeld surface analysis indicates that H⋯H, H⋯C/C⋯H and O⋯H/H⋯O contacts are the major contributors to the crystal packing.
{"title":"Synthesis, crystal structure and Hirshfeld surface of bis(acetato-κ2O,O′)(2-benzyl-1H-benzimidazole-κN3)copper(II)","authors":"Gulnoza Boboyeva , Gulbeka Mamatova , Sardor Murodov , Komila Ganiyeva , Kambarali Turgunov , Bakhodir Tashkhodjaev , Shakhlo Daminova","doi":"10.1107/S2056989025010813","DOIUrl":"10.1107/S2056989025010813","url":null,"abstract":"<div><div>The copper(II) complex bis(acetato-<em>κ<sup>2</sup>O,O</em>′)(2-(phenylmethyl)-1<em>H</em>-benzimidazolyl)copper(II) crystallizes in the monoclinic space group <em>P2</em><sub>1</sub><em>/n</em> with the Cu<sup>2+</sup> ion exhibiting a distorted octahedral geometry. The crystal packing features N—H⋯O and C—H⋯π interactions.</div></div><div><div>The title copper(II) complex, [Cu(C<sub>2</sub>H<sub>3</sub>O<sub>2</sub>)<sub>2</sub>(C<sub>14</sub>H<sub>12</sub>N<sub>2</sub>)<sub>2</sub>], was synthesized and structurally characterized. It crystallizes in the monoclinic space group <em>P2</em><sub>1</sub><em>/n</em> with one molecule per asymmetric unit. The Cu<sup>2+</sup> ion exhibits a distorted octahedral (4 + 2) coordination geometry. The crystal packing is consolidated by N—H⋯O hydrogen bonds and C—H⋯π interactions. Hirshfeld surface analysis indicates that H⋯H, H⋯C/C⋯H and O⋯H/H⋯O contacts are the major contributors to the crystal packing.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 28-32"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963290","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}
The two molecules in the asymmetric unit of the title compound, C17H16N2O, have a structural overlap with a root-mean-square deviation of 1.11 Å.
The two molecules in the asymmetric unit of the title compound, C17H16N2O, have a structural overlap with a root-mean-square deviation of 1.11 Å. Both seven-membered cycloheptene rings adopt a chair conformation. Reciprocal intermolecular N—H⋯O hydrogen bonds between neighbouring molecules lead to the consolidation of their molecular conformations. Weak C—H⋯π interactions between neighbouring molecules are also present in the crystal. The intermolecular interactions were quantified and analysed using Hirshfeld surface analysis, revealing that H⋯H interactions contribute the most to the crystal packing (45.4%).
{"title":"Crystal structure and Hirshfeld surface analysis of 2-oxo-4-phenyl-2,5,6,7,8,9-hexahydro-1H-cyclohepta[b]pyridine-3-carbonitrile","authors":"Uthirapathi Rajapandiyan , Muruganandham Rajkumar , Haridoss Manikandan , Velusamy Rajathi , Sivashanmugam Selvanayagam","doi":"10.1107/S2056989025010771","DOIUrl":"10.1107/S2056989025010771","url":null,"abstract":"<div><div>The two molecules in the asymmetric unit of the title compound, C<sub>17</sub>H<sub>16</sub>N<sub>2</sub>O, have a structural overlap with a root-mean-square deviation of 1.11 Å.</div></div><div><div>The two molecules in the asymmetric unit of the title compound, C<sub>17</sub>H<sub>16</sub>N<sub>2</sub>O, have a structural overlap with a root-mean-square deviation of 1.11 Å. Both seven-membered cycloheptene rings adopt a chair conformation. Reciprocal intermolecular N—H⋯O hydrogen bonds between neighbouring molecules lead to the consolidation of their molecular conformations. Weak C—H⋯π interactions between neighbouring molecules are also present in the crystal. The intermolecular interactions were quantified and analysed using Hirshfeld surface analysis, revealing that H⋯H interactions contribute the most to the crystal packing (45.4%).</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 47-50"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963192","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}
Pub Date : 2026-01-01DOI: 10.1107/S2056989025011314
Przemysław Jan Malinowski , Kacper Koteras
The crystal structure of the first complex of titanium(III) with acetonitrile and perfluorinated tert-butoxide ligands crystallizes in space group P1 with the titanium(III) atoms coordinated octahedrally by four acetonitrile molecules and two perfluorinated tert-butoxide anions.
The title compound, [Ti(C4F9O)2(C2H3N)4][Al(C4F9O)4] or [Ti{OC(CF3)3}2(CH3CN)4][Al{OC(CF3)3}4], is the first structurally characterized complex of TiIII containing four acetonitrile molecules and perfluorinated alkoxyaluminate in its coordination sphere. The [Ti{OC(CF3)3}2(CH3CN)4]+ cation adopts a compressed octahedral geometry where acetonitrile occupies the equatorial positions with apically bound alkoxide anions.
{"title":"Crystal structure and computational analysis of tetrakis(acetonitrile)bis(nonafluoro-tert-butanolato)titanium(III) complex as a salt of the weakly coordinating [Al{OC(CF3)3}4]− anion","authors":"Przemysław Jan Malinowski , Kacper Koteras","doi":"10.1107/S2056989025011314","DOIUrl":"10.1107/S2056989025011314","url":null,"abstract":"<div><div>The crystal structure of the first complex of titanium(III) with acetonitrile and perfluorinated <em>tert</em>-butoxide ligands crystallizes in space group <em>P</em>1 with the titanium(III) atoms coordinated octahedrally by four acetonitrile molecules and two perfluorinated <em>tert</em>-butoxide anions.</div></div><div><div>The title compound, [Ti(C<sub>4</sub>F<sub>9</sub>O)<sub>2</sub>(C<sub>2</sub>H<sub>3</sub>N)<sub>4</sub>][Al(C<sub>4</sub>F<sub>9</sub>O)<sub>4</sub>] or [Ti{OC(CF<sub>3</sub>)<sub>3</sub>}<sub>2</sub>(CH<sub>3</sub>CN)<sub>4</sub>][Al{OC(CF<sub>3</sub>)<sub>3</sub>}<sub>4</sub>], is the first structurally characterized complex of Ti<sup>III</sup> containing four acetonitrile molecules and perfluorinated alkoxyaluminate in its coordination sphere. The [Ti{OC(CF<sub>3</sub>)<sub>3</sub>}<sub>2</sub>(CH<sub>3</sub>CN)<sub>4</sub>]<sup>+</sup> cation adopts a compressed octahedral geometry where acetonitrile occupies the equatorial positions with apically bound alkoxide anions.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 86-90"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963252","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}
Pub Date : 2026-01-01DOI: 10.1107/S2056989025010527
John F. Berry , Ilia A. Guzei
We share our pedagogical vision for a graduate-level small-molecule chemical crystallography in-class exercises and list our preferred textbooks, computer programs, and websites.
We present the practical curriculum of the graduate Chemical Crystallography course in the Department of Chemistry of the University of Wisconsin–Madison, outlining our favorite resources, texts, and software. The course relies on collaborative in-class student assignments that build up a knowledge base of fundamental crystallography and 37 hands-on structure solution and refinement exercises spanning structures of varying difficulty. Students begin solving and refining structures early in the course, following a ‘do first, understand second’ philosophy. The strong focus on data interpretation ensures that students gain the practical skills necessary for independent structural investigation and critical evaluation of the crystallographic literature.
{"title":"Practical aspects of teaching a graduate-level small-molecule chemical crystallography course","authors":"John F. Berry , Ilia A. Guzei","doi":"10.1107/S2056989025010527","DOIUrl":"10.1107/S2056989025010527","url":null,"abstract":"<div><div>We share our pedagogical vision for a graduate-level small-molecule chemical crystallography in-class exercises and list our preferred textbooks, computer programs, and websites.</div></div><div><div>We present the practical curriculum of the graduate Chemical Crystallography course in the Department of Chemistry of the University of Wisconsin–Madison, outlining our favorite resources, texts, and software. The course relies on collaborative in-class student assignments that build up a knowledge base of fundamental crystallography and 37 hands-on structure solution and refinement exercises spanning structures of varying difficulty. Students begin solving and refining structures early in the course, following a ‘do first, understand second’ philosophy. The strong focus on data interpretation ensures that students gain the practical skills necessary for independent structural investigation and critical evaluation of the crystallographic literature.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 107-120"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963263","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}
Pub Date : 2026-01-01DOI: 10.1107/S2056989025010977
Maksym Seredyuk , Sergiu Shova , Nataliia S. Kariaka , Yurii S. Moroz , Dmitriy M. Panov , Oksana Tananaiko , Kateryna Znovjyak
The title asymmetric biazolpyridine crystallizes in the triclinic space group P1 with two independent molecules in the asymmetric unit. Structural and Hirshfeld surface analysis revealed key non-covalent interactions such as C—H⋯N/C/O and π–π stacking, which consolidate the crystal structure.
The title bisazolepyridine compound, C18H16N6O2, crystallizes in the triclinic space group P1 (No. 2) with two independent molecules in the asymmetric unit. The molecular structure was analyzed using crystallographic techniques, confirming the expected configuration and bonding scheme. Hirshfeld surface analysis revealed key non-covalent interactions such as C—H⋯N/C/O and π–π stacking, which consolidate the crystal structure. The study provides valuable insights into the structural features and intermolecular interactions of this polydentate compound, which may have potential applications as a transition-metal ligand.
{"title":"Crystal structure and Hirshfeld surface analysis of 3-(3,5-dimethoxyphenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-1H-1,2,4-triazole","authors":"Maksym Seredyuk , Sergiu Shova , Nataliia S. Kariaka , Yurii S. Moroz , Dmitriy M. Panov , Oksana Tananaiko , Kateryna Znovjyak","doi":"10.1107/S2056989025010977","DOIUrl":"10.1107/S2056989025010977","url":null,"abstract":"<div><div>The title asymmetric biazolpyridine crystallizes in the triclinic space group <em>P</em>1 with two independent molecules in the asymmetric unit. Structural and Hirshfeld surface analysis revealed key non-covalent interactions such as C—H⋯N/C/O and π–π stacking, which consolidate the crystal structure.</div></div><div><div>The title bisazolepyridine compound, C<sub>18</sub>H<sub>16</sub>N<sub>6</sub>O<sub>2</sub>, crystallizes in the triclinic space group <em>P</em>1 (No. 2) with two independent molecules in the asymmetric unit. The molecular structure was analyzed using crystallographic techniques, confirming the expected configuration and bonding scheme. Hirshfeld surface analysis revealed key non-covalent interactions such as C—H⋯N/C/O and π–π stacking, which consolidate the crystal structure. The study provides valuable insights into the structural features and intermolecular interactions of this polydentate compound, which may have potential applications as a transition-metal ligand.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 67-71"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963293","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}
Pub Date : 2026-01-01DOI: 10.1107/S2056989025010874
Nomampondo Penelope Magwa
In the title compound, the central zinc(II) ion coordinated by four 5-phenylimidazole ligands, with two nitrate anions providing charge balance·In the crystal, the nitrate ions occupy the voids formed by the [Zn(C9H8N2)4]2+ cations and function as counter-ions. The nitrate oxygen atoms participate in weak N—H⋯O hydrogen-bonding interactions.
The title complex salt, [Zn(C9H8N2)4](NO3)2, features a central zinc(II) ion coordinated by four 5-phenylimidazole ligands, with two nitrate anions providing charge balance. It crystallizes in the monoclinic space group C2/c. In the crystal, the nitrate ions occupy the voids formed by the [Zn(C9H8N2)4]2+ cations and function as counter-ions. The nitrate oxygen atoms participate in strong N—H⋯O hydrogen-bonding interactions. The crystal studied was refined as a two-component twin.
{"title":"The crystal structure of tetrakis(5-phenyl-1H-imidazole-κN3)zinc(II) dinitrate","authors":"Nomampondo Penelope Magwa","doi":"10.1107/S2056989025010874","DOIUrl":"10.1107/S2056989025010874","url":null,"abstract":"<div><div>In the title compound, the central zinc(II) ion coordinated by four 5-phenylimidazole ligands, with two nitrate anions providing charge balance·In the crystal, the nitrate ions occupy the voids formed by the [Zn(C<sub>9</sub>H<sub>8</sub>N<sub>2</sub>)<sub>4</sub>]<sup>2+</sup> cations and function as counter-ions. The nitrate oxygen atoms participate in weak N—H⋯O hydrogen-bonding interactions.</div></div><div><div>The title complex salt, [Zn(C<sub>9</sub>H<sub>8</sub>N<sub>2</sub>)<sub>4</sub>](NO<sub>3</sub>)<sub>2</sub>, features a central zinc(II) ion coordinated by four 5-phenylimidazole ligands, with two nitrate anions providing charge balance. It crystallizes in the monoclinic space group <em>C2/c</em>. In the crystal, the nitrate ions occupy the voids formed by the [Zn(C<sub>9</sub>H<sub>8</sub>N<sub>2</sub>)<sub>4</sub>]<sup>2+</sup> cations and function as counter-ions. The nitrate oxygen atoms participate in strong N—H⋯O hydrogen-bonding interactions. The crystal studied was refined as a two-component twin.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 99-102"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963220","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}
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