Pub Date : 2025-12-01DOI: 10.1107/S2056989025009247
Atash V. Gurbanov , Mehmet Akkurt , Gizachew Mulugeta Manahelohe
In the crystal, N—H⋯N hydrogen bonds of R22(8) motif dimers generate ribbons of molecules in the crystal that are linked in the [101] direction.
In the title compound, C7H9Cl4N3, the central 4,5-dihydropyrimidine ring adopts an approximate twist-boat conformation. In the crystal, molecules are connected in the [101] direction by ribbons of N—H⋯N hydrogen-bonded dimers with an R22(8) motif.
{"title":"Crystal structure and Hirshfeld surface analysis of 5,5-dichloro-2-(dichloromethyl)-6,6-dimethyl-5,6-dihydropyrimidin-4-amine","authors":"Atash V. Gurbanov , Mehmet Akkurt , Gizachew Mulugeta Manahelohe","doi":"10.1107/S2056989025009247","DOIUrl":"10.1107/S2056989025009247","url":null,"abstract":"<div><div>In the crystal, N—H⋯N hydrogen bonds of <em>R</em><sup>2</sup><sub>2</sub>(8) motif dimers generate ribbons of molecules in the crystal that are linked in the [101] direction.</div></div><div><div>In the title compound, C<sub>7</sub>H<sub>9</sub>Cl<sub>4</sub>N<sub>3</sub>, the central 4,5-dihydropyrimidine ring adopts an approximate twist-boat conformation. In the crystal, molecules are connected in the [101] direction by ribbons of N—H⋯N hydrogen-bonded dimers with an <em>R</em><sup>2</sup><sub>2</sub>(8) motif.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 12","pages":"Pages 1111-1114"},"PeriodicalIF":0.6,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145754040","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 : 2025-12-01DOI: 10.1107/S2056989025009843
Matthias Weil , Berthold Söger
Depending on their water content, the two phosphates Na3(PO4)(H2O)n (n = 6, 7) exhibit different cross-linking of the polyhedra around the sodium cations, namely in the form of layers (n = 7) or a three-dimensional framework (n = 6).
The crystal structures of the long-known compound Na3(PO4)(H2O)6, trisodium orthophosphate hexahydrate, and the compound Na3(PO4)(H2O)7, trisodium orthophosphate heptahydrate, the possible existence of which is discussed in the literature, were elucidated by single-crystal X-ray diffraction. In both crystal structures, all the water molecules are bound to the sodium cations, but the different water content leads to different arrangements in terms of polyhedral linkage. In the case of the heptahydrate (space group Pca21, Z = 4), this results in a layered structure made up from three sixfold coordinated Na+ cations with phosphate units in between. In the case of the hexahydrate (space group P1, Z = 4), a three-dimensional network is realised by one fivefold and five sixfold coordinated Na+ cations, in which the phosphate units are embedded in the voids. In both crystal structures, the water molecules are involved in complex O—H⋯O hydrogen-bonding networks and form moderately strong hydrogen bonds on average, almost exclusively with the phosphate O atoms. It is noteworthy that some O atoms accept up to five such bonds.
根据其含水量的不同，两种磷酸盐Na3(PO4)(H2O)n （n = 6,7）在钠离子周围表现出不同的多面体交联，即以层（n = 7）或三维框架（n = 6）的形式。用单晶x射线衍射分析了已知化合物Na3(PO4)(H2O)6正磷酸三钠六水合物和Na3(PO4)(H2O)7正磷酸三钠七水合物的晶体结构，并对其存在的可能性进行了讨论。在这两种晶体结构中，所有的水分子都与钠离子结合，但不同的含水量导致多面体键的排列方式不同。在七水合物（空间基团Pca21， Z = 4）的情况下，这导致层状结构由三个六倍配位的Na+阳离子组成，中间有磷酸单元。在六水合物（空间群P1， Z = 4）的情况下，一个三维网络是由一个五倍和五个六倍配位的Na+阳离子实现的，其中磷酸盐单元嵌入在空隙中。在这两种晶体结构中，水分子都参与了复杂的O - h⋯O氢键网络，平均形成中等强度的氢键，几乎完全与磷酸O原子。值得注意的是，一些O原子接受多达5个这样的键。
{"title":"The missing representatives of the hydrated sodium orthophosphate phases: Na3(PO4)(H2O)7 and Na3(PO4)(H2O)6","authors":"Matthias Weil , Berthold Söger","doi":"10.1107/S2056989025009843","DOIUrl":"10.1107/S2056989025009843","url":null,"abstract":"<div><div>Depending on their water content, the two phosphates Na<sub>3</sub>(PO<sub>4</sub>)(H<sub>2</sub>O)<sub><em>n</em></sub> (<em>n</em> = 6, 7) exhibit different cross-linking of the polyhedra around the sodium cations, namely in the form of layers (<em>n</em> = 7) or a three-dimensional framework (<em>n</em> = 6).</div></div><div><div>The crystal structures of the long-known compound Na<sub>3</sub>(PO<sub>4</sub>)(H<sub>2</sub>O)<sub>6</sub>, trisodium orthophosphate hexahydrate, and the compound Na<sub>3</sub>(PO<sub>4</sub>)(H<sub>2</sub>O)<sub>7</sub>, trisodium orthophosphate heptahydrate, the possible existence of which is discussed in the literature, were elucidated by single-crystal X-ray diffraction. In both crystal structures, all the water molecules are bound to the sodium cations, but the different water content leads to different arrangements in terms of polyhedral linkage. In the case of the heptahydrate (space group <em>Pca</em>2<sub>1</sub>, <em>Z</em> = 4), this results in a layered structure made up from three sixfold coordinated Na<sup>+</sup> cations with phosphate units in between. In the case of the hexahydrate (space group <em>P</em>1, <em>Z</em> = 4), a three-dimensional network is realised by one fivefold and five sixfold coordinated Na<sup>+</sup> cations, in which the phosphate units are embedded in the voids. In both crystal structures, the water molecules are involved in complex O—H⋯O hydrogen-bonding networks and form moderately strong hydrogen bonds on average, almost exclusively with the phosphate O atoms. It is noteworthy that some O atoms accept up to five such bonds.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 12","pages":"Pages 1119-1125"},"PeriodicalIF":0.6,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145754123","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 : 2025-12-01DOI: 10.1107/S2056989025010023
Valerii Y. Sirenko , Valeriia N. Ovdenko , Vadim A. Potaskalov , Mircea-Odin Apostu , Il’ya A. Gural’skiy
The newly synthesized compound (l-HisH2)CuI3·H2O (where l-HisH2 = l-histidinium) possesses a rare one-dimensional A2CuX3-type structure built from chiral left-handed helical chains of corner-sharing [CuI4] tetrahedra. Crystal structure and Hirshfeld surface analyses reveal that hydrogen bonding and π⋯I interactions play a vital role in mediating the interactions between the organic and inorganic components of this compound. Distortion analysis using τ4, τ4’, and Baur indices shows that this compound exhibits the lowest [CuI4] tetrahedral distortion among reported analogues.
The title compound, {(C6H11N3O2)[CuI3]·H2O}n or (l-HisH2)CuI3·H2O (1), is a chiral organic–inorganic compound that crystallizes in the monoclinic P21 space group. The asymmetric unit of 1 consists of one diprotonated l-histidinium cation {4-[(2S)-2-azaniumyl-2-carboxyethyl]-1H-imidazol-3-ium}, one Cu+ cation, three iodide anions, and one co-crystallized water molecule. The Cu+ cations is four-coordinated by iodide anions forming a [CuI4] unit. Structural analysis of the [CuI4] unit using the Baur, τ4, and τ4′ indices reveals its slight deviation from ideal tetrahedral geometry. Two iodide anions from each [CuI4] unit bridge adjacent Cu+ centers, forming chiral left-handed helical [CuI3]n2n− polymeric chains. The biprotonated l-histidinium cations balance their negative charge and form N—H⋯I, O—H⋯I, and weak C—H⋯I hydrogen bonds with the [CuI3]n2n− chains. According to the Hirshfeld surface analysis, the main contributions to the crystal packing arise from H⋯I and H⋯O contacts, while C⋯I and N⋯I interactions indicate the presence of I⋯π contacts. The compound reported here represents the first example of a chiral A2CuX3-type metal halide, which shows potential for second-harmonic generation, polarized blue-light emission, and other non-linear optical applications.
新合成的化合物（l-HisH2）CuI3·H2O（其中l-HisH2 = l-组氨酸）具有罕见的由角共享[CuI4]四面体的手性左旋螺旋链构建的一维a2cux3型结构。晶体结构和Hirshfeld表面分析表明，氢键和π⋯I相互作用在介导该化合物的有机和无机组分之间的相互作用中起着至关重要的作用。利用τ4， τ4 '和Baur指数进行畸变分析表明，该化合物在已报道的类似物中具有最低的[CuI4]四面体畸变。标题化合物{(C6H11N3O2)[CuI3]·H2O}n或（l-HisH2）CuI3·H2O(1)是一种在单斜P21空间群中结晶的手性有机-无机化合物。1的不对称单元由1个双质子化l-组氨酸阳离子{4-[(2S)-2-氮杂-2-碳-氧- eth -]- 1h -咪唑-3-ium}、1个Cu+阳离子、3个碘离子和1个共结晶水分子组成。Cu+阳离子与碘化物阴离子配位形成[CuI4]单元。利用鲍尔、τ4和τ4 '指数对[CuI4]单元进行结构分析，发现它与理想的四面体几何有轻微的偏差。来自每个[CuI4]单元的两个碘离子桥接相邻的Cu+中心，形成手性左旋螺旋[CuI3]n2n−聚合链。双质子化的l-组氨酸阳离子平衡了它们的负电荷，并与[CuI3]n2n−链形成N-H⋯I、O-H⋯I和弱的C-H⋯I氢键。根据Hirshfeld表面分析，对晶体堆积的主要贡献来自H⋯I和H⋯O接触，而C⋯I和N⋯I相互作用表明存在I⋯π接触。本文报道的化合物是手性a2cux3型金属卤化物的第一个例子，它显示出二次谐波产生、偏振蓝光发射和其他非线性光学应用的潜力。
{"title":"Crystal structure and Hirshfeld surface analysis of chiral catena-poly[l-histidinediium [[diiodidocuprate(I)]-μ-iodido] monohydrate]","authors":"Valerii Y. Sirenko , Valeriia N. Ovdenko , Vadim A. Potaskalov , Mircea-Odin Apostu , Il’ya A. Gural’skiy","doi":"10.1107/S2056989025010023","DOIUrl":"10.1107/S2056989025010023","url":null,"abstract":"<div><div>The newly synthesized compound (<span>l</span>-HisH<sub>2</sub>)CuI<sub>3</sub>·H<sub>2</sub>O (where <span>l</span>-HisH<sub>2</sub> = <span>l</span>-histidinium) possesses a rare one-dimensional <em>A</em><sub>2</sub>Cu<em>X</em><sub>3</sub>-type structure built from chiral left-handed helical chains of corner-sharing [CuI<sub>4</sub>] tetrahedra. Crystal structure and Hirshfeld surface analyses reveal that hydrogen bonding and π⋯I interactions play a vital role in mediating the interactions between the organic and inorganic components of this compound. Distortion analysis using τ<sub>4</sub>, τ<sub>4</sub>’, and Baur indices shows that this compound exhibits the lowest [CuI<sub>4</sub>] tetrahedral distortion among reported analogues.</div></div><div><div>The title compound, {(C<sub>6</sub>H<sub>11</sub>N<sub>3</sub>O<sub>2</sub>)[CuI<sub>3</sub>]·H<sub>2</sub>O}<sub><em>n</em></sub> or (<span>l</span>-HisH<sub>2</sub>)CuI<sub>3</sub>·H<sub>2</sub>O (<strong>1</strong>), is a chiral organic–inorganic compound that crystallizes in the monoclinic <em>P</em>2<sub>1</sub> space group. The asymmetric unit of <strong>1</strong> consists of one diprotonated <span>l</span>-histidinium cation {4-[(2<em>S</em>)-2-azaniumyl-2-carboxyethyl]-1<em>H</em>-imidazol-3-ium}, one Cu<sup>+</sup> cation, three iodide anions, and one co-crystallized water molecule. The Cu<sup>+</sup> cations is four-coordinated by iodide anions forming a [CuI<sub>4</sub>] unit. Structural analysis of the [CuI<sub>4</sub>] unit using the Baur, τ<sub>4</sub>, and τ<sub>4</sub>′ indices reveals its slight deviation from ideal tetrahedral geometry. Two iodide anions from each [CuI<sub>4</sub>] unit bridge adjacent Cu<sup>+</sup> centers, forming chiral left-handed helical [CuI<sub>3</sub>]<sub><em>n</em></sub><sup>2<em>n</em>−</sup> polymeric chains. The biprotonated <span>l</span>-histidinium cations balance their negative charge and form N—H⋯I, O—H⋯I, and weak C—H⋯I hydrogen bonds with the [CuI<sub>3</sub>]<sub><em>n</em></sub><sup>2<em>n</em>−</sup> chains. According to the Hirshfeld surface analysis, the main contributions to the crystal packing arise from H⋯I and H⋯O contacts, while C⋯I and N⋯I interactions indicate the presence of I⋯π contacts. The compound reported here represents the first example of a chiral <em>A</em><sub>2</sub>Cu<em>X</em><sub>3</sub>-type metal halide, which shows potential for second-harmonic generation, polarized blue-light emission, and other non-linear optical applications.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 12","pages":"Pages 1158-1163"},"PeriodicalIF":0.6,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145754035","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}
Single-crystal X-ray diffraction studies were performed on two new forms of tinidazole: triclinic and hemihydrate, and their structures were compared to that of the known monoclinic form.
The crystal structures of two new tinidazole {1-[2-(ethanesulfonyl)ethyl]-2-methyl-5-nitro-1H-imidazole, TNZ, C8H13N3O4S} forms, triclinic and hemihydrate, have been determined and compared to that of the known monoclinic form. The triclinic and hemihydrate structures each contain two independent molecules with similar conformations, whereas the monoclinic form adopts a distinct geometry. The conformational differences arise mainly from variations in the N—C—C—S torsion angle. A conformational study confirmed two preferred types of molecular conformations characteristic of tinidazole polymorphs. Interaction-energy analysis indicates that, despite differences in the crystal packing of the monoclinic and triclinic polymorphs, dispersion forces play a major role in consolidation of their structures.
{"title":"Crystal structures and conformational features of new forms of tinidazole","authors":"Valeryia Hushcha , Justyna Dominikowska , Lilianna Chęcińska","doi":"10.1107/S2056989025010126","DOIUrl":"10.1107/S2056989025010126","url":null,"abstract":"<div><div>Single-crystal X-ray diffraction studies were performed on two new forms of tinidazole: triclinic and hemihydrate, and their structures were compared to that of the known monoclinic form.</div></div><div><div>The crystal structures of two new tinidazole {1-[2-(ethanesulfonyl)ethyl]-2-methyl-5-nitro-1<em>H</em>-imidazole, TNZ, C<sub>8</sub>H<sub>13</sub>N<sub>3</sub>O<sub>4</sub>S} forms, triclinic and hemihydrate, have been determined and compared to that of the known monoclinic form. The triclinic and hemihydrate structures each contain two independent molecules with similar conformations, whereas the monoclinic form adopts a distinct geometry. The conformational differences arise mainly from variations in the N—C—C—S torsion angle. A conformational study confirmed two preferred types of molecular conformations characteristic of tinidazole polymorphs. Interaction-energy analysis indicates that, despite differences in the crystal packing of the monoclinic and triclinic polymorphs, dispersion forces play a major role in consolidation of their structures.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 12","pages":"Pages 1170-1177"},"PeriodicalIF":0.6,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145754039","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 : 2025-12-01DOI: 10.1107/S2056989025009661
Hanna R. Petrosova , Oleksandr A. Semenikhin , Vadim A. Pavlenko , Dina D. Naumova , Mircea-Odin Apostu
The crystal structure of (C2H8NO)2[PbI4] is layered and can be derived from the perovskite structure where the N,O-dimethylhydroxylammonium cations are organized in layers and bound to the anionic layers through N—H⋯I interactions.
The title compound, {(C2H8NO)2[PbI4]}n, represents a layered organic–inorganic perovskite, crystallizing in space group C2/c. The asymmetric unit comprises one N,O-dimethylhydroxylammonium cation, one Pb2+ cation located on a twofold rotation axis, and two iodide anions. The Pb2+ cation is coordinated by six iodido ligands, generating a slightly distorted octahedral {PbI6} unit. The octahedra are connected by corner-sharing of equatorial I− ligands to form polymeric inorganic sheets extending parallel to the ab plane. These sheets are separated by double layers of the organic cations, producing a typical di-periodic perovskite-type arrangement with stacking of the layers along the c axis. Neighbouring inorganic layers are shifted relative to each other along both the a and b axes. The N,O-dimethylhydroxylammonium cation engages in two N—H⋯I hydrogen bonds directed toward axially bound iodido ligands, which consolidates the packing of the crystal structure.
（C2H8NO）2[PbI4]的晶体结构是层状的，可以从钙钛矿结构中得到，其中N， o -二甲基羟基铵阳离子呈层状组织，并通过N - h⋯I相互作用与阴离子层结合。标题化合物{(C2H8NO)2[PbI4]}n代表层状有机-无机钙钛矿，在C2/c空间群中结晶。不对称单元包括一个N， o -二甲基羟基铵阳离子、一个位于双旋转轴上的Pb2+阳离子和两个碘离子。Pb2+阳离子由六个碘配体配位，形成一个稍微扭曲的八面体{PbI6}单元。八面体通过赤道I -配体的共用角连接，形成与ab平面平行的无机高分子片。这些薄片被双层有机阳离子隔开，形成典型的双周期钙钛矿型排列，层沿c轴堆叠。相邻的无机层沿着a轴和b轴相互移动。N， o -二甲基羟基铵阳离子参与两个N - h⋯I氢键，指向轴向结合的碘配体，从而巩固了晶体结构的包装。
{"title":"Crystal structure and Hirshfeld analysis of poly[bis(N,O-dimethylhydroxylammonium) [di-μ2-iodido-diiodidoplumbate(II)]]","authors":"Hanna R. Petrosova , Oleksandr A. Semenikhin , Vadim A. Pavlenko , Dina D. Naumova , Mircea-Odin Apostu","doi":"10.1107/S2056989025009661","DOIUrl":"10.1107/S2056989025009661","url":null,"abstract":"<div><div>The crystal structure of (C<sub>2</sub>H<sub>8</sub>NO)<sub>2</sub>[PbI<sub>4</sub>] is layered and can be derived from the perovskite structure where the <em>N</em>,<em>O</em>-dimethylhydroxylammonium cations are organized in layers and bound to the anionic layers through N—H⋯I interactions.</div></div><div><div>The title compound, {(C<sub>2</sub>H<sub>8</sub>NO)<sub>2</sub>[PbI<sub>4</sub>]}<sub><em>n</em></sub>, represents a layered organic–inorganic perovskite, crystallizing in space group <em>C</em>2/<em>c</em>. The asymmetric unit comprises one <em>N</em>,<em>O</em>-dimethylhydroxylammonium cation, one Pb<sup>2+</sup> cation located on a twofold rotation axis, and two iodide anions. The Pb<sup>2+</sup> cation is coordinated by six iodido ligands, generating a slightly distorted octahedral {PbI<sub>6</sub>} unit. The octahedra are connected by corner-sharing of equatorial I<sup>−</sup> ligands to form polymeric inorganic sheets extending parallel to the <em>ab</em> plane. These sheets are separated by double layers of the organic cations, producing a typical di-periodic perovskite-type arrangement with stacking of the layers along the <em>c</em> axis. Neighbouring inorganic layers are shifted relative to each other along both the <em>a</em> and <em>b</em> axes. The <em>N</em>,<em>O</em>-dimethylhydroxylammonium cation engages in two N—H⋯I hydrogen bonds directed toward axially bound iodido ligands, which consolidates the packing of the crystal structure.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 12","pages":"Pages 1136-1139"},"PeriodicalIF":0.6,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145754133","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 : 2025-12-01DOI: 10.1107/S2056989025009892
Atash V. Gurbanov , Tuncer Hökelek , Menberu Mengesha Woldemariam
The asymmetric unit of the title compound, C56H44CuN6O10, contains one half of the complex molecule. In the crystal, C—H⋯O hydrogen bonds link the molecules, enclosing R44(18) ring motifs. In addition π–π interactions with centroid-to-centroid distances of 3.808 (2) Å and also a series of C—H⋯π(ring) interactions help to consolidate the packing in a three-dimensional architecture within the crystal.
The asymmetric unit of the title compound, tetrakis[8-methylphenanthridin-6(5H)-one-κO]bis(nitrato-κO)copper(II), [Cu(NO3)2(C14H11NO)4], contains one CuII cation located on a centre of symmetry, two 8-methylphenanthridin-6(5H)-one (MPHNT) ligands and one nitrate anion, where the CuII atom is in a slightly distorted octahedral environment. Intramolecular N—H⋯O hydrogen bonds are observed. In the crystal, C—H⋯O hydrogen bonds link the molecules, enclosing S(6), S(9) and R44(18) ring motifs. In addition π–π interactions with centroid-to-centroid distances of 3.808 (2) Å and also a series of C—H⋯π(ring) interactions help to consolidate the packing in a three-dimensional architecture within the crystal. A Hirshfeld surface analysis revealed that the most important contributions for the crystal packing are from H⋯H (41.1%), H⋯C/C⋯H (29.9%), H⋯O/O⋯H (14.8%) and C⋯C (10.0%) interactions.
{"title":"Synthesis, crystal structure and Hirshfeld surface analysis of [Cu(NO3)2{8-methylphenanthridin-6(5H)-one}4]","authors":"Atash V. Gurbanov , Tuncer Hökelek , Menberu Mengesha Woldemariam","doi":"10.1107/S2056989025009892","DOIUrl":"10.1107/S2056989025009892","url":null,"abstract":"<div><div>The asymmetric unit of the title compound, C<sub>56</sub>H<sub>44</sub>CuN<sub>6</sub>O<sub>10</sub>, contains one half of the complex molecule. In the crystal, C—H⋯O hydrogen bonds link the molecules, enclosing <em>R</em><sup>4</sup><sub>4</sub>(18) ring motifs. In addition π–π interactions with centroid-to-centroid distances of 3.808 (2) Å and also a series of C—H⋯π(ring) interactions help to consolidate the packing in a three-dimensional architecture within the crystal.</div></div><div><div>The asymmetric unit of the title compound, tetrakis[8-methylphenanthridin-6(5<em>H</em>)-one-κ<em>O</em>]bis(nitrato-κ<em>O</em>)copper(II), [Cu(NO<sub>3</sub>)<sub>2</sub>(C<sub>14</sub>H<sub>11</sub>NO)<sub>4</sub>], contains one Cu<sup>II</sup> cation located on a centre of symmetry, two 8-methylphenanthridin-6(5<em>H</em>)-one (MPHNT) ligands and one nitrate anion, where the Cu<sup>II</sup> atom is in a slightly distorted octahedral environment. Intramolecular N—H⋯O hydrogen bonds are observed. In the crystal, C—H⋯O hydrogen bonds link the molecules, enclosing S(6), S(9) and <em>R</em><sup>4</sup><sub>4</sub>(18) ring motifs. In addition π–π interactions with centroid-to-centroid distances of 3.808 (2) Å and also a series of C—H⋯π(ring) interactions help to consolidate the packing in a three-dimensional architecture within the crystal. A Hirshfeld surface analysis revealed that the most important contributions for the crystal packing are from H⋯H (41.1%), H⋯C/C⋯H (29.9%), H⋯O/O⋯H (14.8%) and C⋯C (10.0%) interactions.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 12","pages":"Pages 1140-1143"},"PeriodicalIF":0.6,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145754134","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 : 2025-12-01DOI: 10.1107/S2056989025010576
Thomas E. Weirich
A paper-based virtual X-ray diffraction experiment, which is based on the right-angle condition for constructive interference, allows the implications of Bragg’s law to be studies in a simple way.
A simple paper-based model is proposed, which is based on the right-angle condition for constructive interference of Bragg’s law. As demonstrated, the model allows visualization and basic quantification of the geometric relationships between wavelength, lattice spacing, and diffraction angle. Moreover, it facilitates the exploration of the limiting conditions for diffraction, angular dispersion, and the role of wavelength as a factor affecting crystallographic resolution.
{"title":"A new paper-based approach for teaching Bragg’s law","authors":"Thomas E. Weirich","doi":"10.1107/S2056989025010576","DOIUrl":"10.1107/S2056989025010576","url":null,"abstract":"<div><div>A paper-based virtual X-ray diffraction experiment, which is based on the right-angle condition for constructive interference, allows the implications of Bragg’s law to be studies in a simple way.</div></div><div><div>A simple paper-based model is proposed, which is based on the right-angle condition for constructive interference of Bragg’s law. As demonstrated, the model allows visualization and basic quantification of the geometric relationships between wavelength, lattice spacing, and diffraction angle. Moreover, it facilitates the exploration of the limiting conditions for diffraction, angular dispersion, and the role of wavelength as a factor affecting crystallographic resolution.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 12","pages":"Pages 1195-1199"},"PeriodicalIF":0.6,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145754036","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 : 2025-12-01DOI: 10.1107/S2056989025010011
David Esjornson , Denise Anderson , Jessica Vo , Jeanette A. Krause , Timothy J. Hubin , Allen G. Oliver
Crystal structures have been obtained for the heterocyclic NPN compound, 5-cyclohexyl-1,3-diphenyl-1,3,5-diazaphosphinane and its air oxidized phosphine oxide, 5-cyclohexyl-1,3-diphenyl-1,3,5-diazaphosphinan-5-one. The nickel(II) dichloride complex with bis diazaphosphinane ligands has also been obtained and structurally characterized.
The crystal structures of 5-cyclohexyl-1,3-diphenyl-1,3,5-diazaphosphinane, C21H27N2P, and its oxidized phosphine oxide, 5-cyclohexyl-1,3-diphenyl-1,3,5-diazaphosphinan-5-one, C21H27N2OP, have primitive monoclinic symmetry (both in space group P21/m) at 150 K. The nickel(II) complex trans-dichloridobis(5-cyclohexyl-1,3-diphenyl-1,3,5-diazaphosphinane-κP)nickel(II), [NiCl2(C21H27N2P)2], consists of two diazaphosphinane ligands (monoclinic C2/c, 150 K) bound through their phosphorous atoms, which adopts a four-coordinate square-planar geometry. The bulky cyclohexyl substituents of the ligand are axially positioned in their respective chair six-membered ligand rings, and are in an anti-configuration, with respect to the square plane. The nickel atom is located on a center of symmetry.
{"title":"5-Cyclohexyl-1,3-diphenyl-1,3,5-diazaphosphinane, its phosphine oxide, and its [NiCl2L2] complex","authors":"David Esjornson , Denise Anderson , Jessica Vo , Jeanette A. Krause , Timothy J. Hubin , Allen G. Oliver","doi":"10.1107/S2056989025010011","DOIUrl":"10.1107/S2056989025010011","url":null,"abstract":"<div><div>Crystal structures have been obtained for the heterocyclic NPN compound, 5-cyclohexyl-1,3-diphenyl-1,3,5-diazaphosphinane and its air oxidized phosphine oxide, 5-cyclohexyl-1,3-diphenyl-1,3,5-diazaphosphinan-5-one. The nickel(II) dichloride complex with bis diazaphosphinane ligands has also been obtained and structurally characterized.</div></div><div><div>The crystal structures of 5-cyclohexyl-1,3-diphenyl-1,3,5-diazaphosphinane, C<sub>21</sub>H<sub>27</sub>N<sub>2</sub>P, and its oxidized phosphine oxide, 5-cyclohexyl-1,3-diphenyl-1,3,5-diazaphosphinan-5-one, C<sub>21</sub>H<sub>27</sub>N<sub>2</sub>OP, have primitive monoclinic symmetry (both in space group <em>P</em>2<sub>1</sub>/m) at 150 K. The nickel(II) complex <em>trans</em>-dichloridobis(5-cyclohexyl-1,3-diphenyl-1,3,5-diazaphosphinane-κ<em>P</em>)nickel(II), [NiCl<sub>2</sub>(C<sub>21</sub>H<sub>27</sub>N<sub>2</sub>P)<sub>2</sub>], consists of two diazaphosphinane ligands (monoclinic <em>C</em>2/<em>c</em>, 150 K) bound through their phosphorous atoms, which adopts a four-coordinate square-planar geometry. The bulky cyclohexyl substituents of the ligand are axially positioned in their respective chair six-membered ligand rings, and are in an <em>anti</em>-configuration, with respect to the square plane. The nickel atom is located on a center of symmetry.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 12","pages":"Pages 1144-1148"},"PeriodicalIF":0.6,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145754126","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}
In the complex [Ag(2AB)2]NO3·(2AB)2 (2AB: 2-aminobenzoxazole), the central silver atom is coordinated monodentately by two 2AB ligands forming a linear geometry. The extended structure features N—H⋯N, N—H⋯π and π–π interactions.
The coordination complex of 2-aminobenzaxole (2AB) with silver(I), namely, bis(2-aminobenzoxazole-κN)silver(I) nitrate–bis(2-aminobenzoxazole (1/2), [Ag(C7H6N2O)2]NO3·2C7H6N2O or [Ag(2AB)2]NO3·(2AB)2, was synthesized from ethanol solutions of AgNO3 and 2AB. The asymmetric unit contains one molecule of [Ag(2AB)2]NO3·(2AB)2, The central silver(I) atom is coordinated by two nitrogen donor atoms from 2-aminobenzaxazole ligands in an N2 coordination set while another two 2-aminobenzaxazole ligands and one nitrate anion remain uncoordinated. The crystal structure features several intramolecular N—H⋯O and N—H⋯N hydrogen-bonding interactions as well as C—H⋯π, Ag⋯π and π–π interactions between adjacent AB ligands. Hirshfeld surface analysis and two-dimensional fingerprint plots were used to investigate the intermolecular interactions.
{"title":"Synthesis, crystal structure and Hirshfeld surface analysis of a coordination compound of silver nitrate with 2-aminobenzoxazole","authors":"Surayyo Razzoqova , Sojida Sadullayeva , Sirojiddin Erkinov , Batirbay Torambetov , Guloy Alieva , Zukhra Yakhshieva , Jamshid Ashurov , Shakhnoza Kadirova","doi":"10.1107/S2056989025010254","DOIUrl":"10.1107/S2056989025010254","url":null,"abstract":"<div><div>In the complex [Ag(2AB)<sub>2</sub>]NO<sub>3</sub>·(2AB)<sub>2</sub> (2AB: 2-aminobenzoxazole), the central silver atom is coordinated monodentately by two 2AB ligands forming a linear geometry. The extended structure features N—H⋯N, N—H⋯π and π–π interactions.</div></div><div><div>The coordination complex of 2-aminobenzaxole (2AB) with silver(I), namely, bis(2-aminobenzoxazole-κ<em>N</em>)silver(I) nitrate–bis(2-aminobenzoxazole (1/2), [Ag(C<sub>7</sub>H<sub>6</sub>N<sub>2</sub>O)<sub>2</sub>]NO<sub>3</sub>·2C<sub>7</sub>H<sub>6</sub>N<sub>2</sub>O or [Ag(2AB)<sub>2</sub>]NO<sub>3</sub>·(2AB)<sub>2</sub>, was synthesized from ethanol solutions of AgNO<sub>3</sub> and 2AB. The asymmetric unit contains one molecule of [Ag(2AB)<sub>2</sub>]NO<sub>3</sub>·(2AB)<sub>2</sub>, The central silver(I) atom is coordinated by two nitrogen donor atoms from 2-aminobenzaxazole ligands in an N<sub>2</sub> coordination set while another two 2-aminobenzaxazole ligands and one nitrate anion remain uncoordinated. The crystal structure features several intramolecular N—H⋯O and N—H⋯N hydrogen-bonding interactions as well as C—H⋯π, Ag⋯π and π–π interactions between adjacent AB ligands. Hirshfeld surface analysis and two-dimensional fingerprint plots were used to investigate the intermolecular interactions.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 12","pages":"Pages 1182-1185"},"PeriodicalIF":0.6,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145754032","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 : 2025-12-01DOI: 10.1107/S2056989025009557
Olesia I. Kucheriv , Sergii O. Malinkin , Olena Prysiazhna , Alexandru Constantin Stoica , Irina A. Golenya
The hybrid organic–inorganic compound (4-amino-1,2,4-triazolium)PbBr3 crystallizes in a polar space group and features polymeric one-dimensional inorganic chains formed by face-sharing distorted octahedra, which alternate with organic cations.
Hybrid organic—inorganic perovskites are a group of versatile materials with outstanding performance in photovoltaics, LEDs, lasers, and sensors. The hybrid organic–inorganic compound (4-amino-1,2,4-triazolium)PbBr3, or {(C2H5N4)[PbBr3])n, crystallizes in the polar orthorhombic space group Pna21. Its structure is built from [PbBr6] octahedra with pronounced trigonal distortion, which are connected through face-sharing to form infinite one-dimensional chains extending along the c-axis direction. These inorganic chains are separated by 4-amino-1,2,4-triazolium cations that establish an extensive network of weak interactions, including N—H⋯Br hydrogen bonds as well as C—H⋯Br contacts and N⋯Pb tetrel bonds. Additionally, N—H⋯N interactions link neighboring organic cations. The network of intermolecular contacts was further examined using Hirshfeld surface analysis and two-dimensional fingerprint plots.
{"title":"Crystal structure and Hirshfeld surface analysis of catena-poly[4-amino-4H-1,2,4-triazol-1-ium [lead(II)-tri-μ-bromido]]","authors":"Olesia I. Kucheriv , Sergii O. Malinkin , Olena Prysiazhna , Alexandru Constantin Stoica , Irina A. Golenya","doi":"10.1107/S2056989025009557","DOIUrl":"10.1107/S2056989025009557","url":null,"abstract":"<div><div>The hybrid organic–inorganic compound (4-amino-1,2,4-triazolium)PbBr<sub>3</sub> crystallizes in a polar space group and features polymeric one-dimensional inorganic chains formed by face-sharing distorted octahedra, which alternate with organic cations.</div></div><div><div>Hybrid organic—inorganic perovskites are a group of versatile materials with outstanding performance in photovoltaics, LEDs, lasers, and sensors. The hybrid organic–inorganic compound (4-amino-1,2,4-triazolium)PbBr<sub>3</sub>, or {(C<sub>2</sub>H<sub>5</sub>N<sub>4</sub>)[PbBr<sub>3</sub>])<sub><em>n</em></sub>, crystallizes in the polar orthorhombic space group <em>Pna</em>2<sub>1</sub>. Its structure is built from [PbBr<sub>6</sub>] octahedra with pronounced trigonal distortion, which are connected through face-sharing to form infinite one-dimensional chains extending along the <em>c-</em>axis direction. These inorganic chains are separated by 4-amino-1,2,4-triazolium cations that establish an extensive network of weak interactions, including N—H⋯Br hydrogen bonds as well as C—H⋯Br contacts and N⋯Pb tetrel bonds. Additionally, N—H⋯N interactions link neighboring organic cations. The network of intermolecular contacts was further examined using Hirshfeld surface analysis and two-dimensional fingerprint plots.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 12","pages":"Pages 1115-1118"},"PeriodicalIF":0.6,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145754034","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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