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Crystal structure of bis­{5-(4-chloro­phen­yl)-3-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-1H-1,2,4-triazol-1-ido}nickel(II) methanol disolvate 双-{5-（4-氯苯基）-3-[6-（1h -吡唑-1-基）吡啶-2-基]- 1h -1,2,4-三唑-1-ido}镍（II）甲醇溶剂的晶体结构。
IF 0.5 Q4 CRYSTALLOGRAPHY
Acta Crystallographica Section E: Crystallographic Communications
Pub Date : 2024-10-01 DOI: 10.1107/S2056989024010338
Kateryna Znovjyak , Sergiu Shova , Dmitriy M. Panov , Nataliia S. Kariaka , Igor O. Fritsky , Sergey O. Malinkin , Maksym Seredyuk
The title compound, a neutral bis­{5-(4-chloro­phen­yl)-3-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-1H-1,2,4-triazol-1-ido}nickel(II) methanol disolvate has a distorted pseudo­octa­hedral coordination environment of the metal ion. As a result of the tapered shape and polar nature, the mol­ecules stack in one-dimensional columns that are bound by weak hydrogen bonds into layers, which are arranged in a three-dimensional structure without inter­layer inter­actions below van der Waals radii.
The unit cell of the title compound, [Ni(C16H10ClN6)2]·2CH3OH, consists of a neutral complex and two methanol mol­ecules. In the complex, the two tridentate 2-(3-(4-chloro­phen­yl)-1H-1,2,4-triazol-5-yl)-6-(1H-pyrazol-1-yl)pyridine ligands coordinate to the central NiII ion through the N atoms of the pyrazole, pyridine and triazole groups, forming a pseudo­octa­hedral coordination sphere. Neighbouring tapered mol­ecules are linked through weak C—H(pz)⋯π(ph) inter­actions into monoperiodic chains, which are further linked through weak C—H⋯N/C inter­actions into diperiodic layers. The inter­molecular contacts were qu­anti­fied using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative contributions of the contacts to the crystal packing to be H⋯H 32.8%, C⋯H/H⋯C 27.5%, N⋯H/H⋯N 15.1%, and Cl⋯H/H⋯Cl 14.0%. The average Ni—N bond distance is 2.095 Å. Energy framework analysis at the HF/3–21 G theory level was performed to qu­antify the inter­action energies in the crystal structure.
标题化合物[Ni(C16H10ClN6)2]·2CH3OH的单元胞由一个中性配合物和两个甲醇分子组成。在配合物中，2 -（3-（4-氯苯基）- 1h -1,2,4-三唑-5-基）-6-（1h -吡唑-1-基）吡啶配体通过吡唑、吡啶和三唑基团的N原子与中心NiII离子配位，形成伪八面体配位球。邻近的锥形分子通过弱C- h (pz)⋯π(ph)相互作用连接成单周期链，这些单周期链通过弱C- h⋯N/C相互作用进一步连接成双周期层。利用Hirshfeld表面分析和二维指纹图谱对分子间接触进行了定性，揭示了接触对晶体堆积的相对贡献为H⋯H 32.8%, C⋯H/H⋯C 27.5%, N⋯H/H⋯N 15.1%, Cl⋯H/H⋯Cl 14.0%。Ni-N的平均键距为2.095 Å。在HF/3- 21g理论水平上进行了能量框架分析，量化了晶体结构中的相互作用能。
{"title":"Crystal structure of bis­{5-(4-chloro­phen­yl)-3-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-1H-1,2,4-triazol-1-ido}nickel(II) methanol disolvate","authors":"Kateryna Znovjyak ,&nbsp;Sergiu Shova ,&nbsp;Dmitriy M. Panov ,&nbsp;Nataliia S. Kariaka ,&nbsp;Igor O. Fritsky ,&nbsp;Sergey O. Malinkin ,&nbsp;Maksym Seredyuk","doi":"10.1107/S2056989024010338","DOIUrl":"10.1107/S2056989024010338","url":null,"abstract":"<div><div>The title compound, a neutral bis­{5-(4-chloro­phen­yl)-3-[6-(1<em>H</em>-pyrazol-1-yl)pyridin-2-yl]-1<em>H</em>-1,2,4-triazol-1-ido}nickel(II) methanol disolvate has a distorted pseudo­octa­hedral coordination environment of the metal ion. As a result of the tapered shape and polar nature, the mol­ecules stack in one-dimensional columns that are bound by weak hydrogen bonds into layers, which are arranged in a three-dimensional structure without inter­layer inter­actions below van der Waals radii.</div></div><div><div>The unit cell of the title compound, [Ni(C<sub>16</sub>H<sub>10</sub>ClN<sub>6</sub>)<sub>2</sub>]·2CH<sub>3</sub>OH, consists of a neutral complex and two methanol mol­ecules. In the complex, the two tridentate 2-(3-(4-chloro­phen­yl)-1<em>H</em>-1,2,4-triazol-5-yl)-6-(1<em>H</em>-pyrazol-1-yl)pyridine ligands coordinate to the central Ni<sup>II</sup> ion through the N atoms of the pyrazole, pyridine and triazole groups, forming a pseudo­octa­hedral coordination sphere. Neighbouring tapered mol­ecules are linked through weak C—H(pz)⋯π(ph) inter­actions into monoperiodic chains, which are further linked through weak C—H⋯N/C inter­actions into diperiodic layers. The inter­molecular contacts were qu­anti­fied using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative contributions of the contacts to the crystal packing to be H⋯H 32.8%, C⋯H/H⋯C 27.5%, N⋯H/H⋯N 15.1%, and Cl⋯H/H⋯Cl 14.0%. The average Ni—N bond distance is 2.095 Å. Energy framework analysis at the HF/3–21 G theory level was performed to qu­antify the inter­action energies in the crystal structure.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 11","pages":"Pages 1235-1239"},"PeriodicalIF":0.5,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660485/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142875825","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The crystal structures determination and Hirshfeld surface analysis of N-(4-bromo-3-meth­oxy­phen­yl)- and N-{[3-bromo-1-(phenyl­sulfon­yl)-1H-indol-2-yl]meth­yl}- derivatives of N-{[3-bromo-1-(phenylsulfon­yl)-1H-indol-2-yl]meth­yl}benzene­sulfonamide N-{[3-溴-1-（苯基磺基）- 1h -吲哚-2-基]甲基}- N-{[3-溴-1-（苯基磺基）- 1h -吲哚-2-基]甲基}-苯磺酰胺衍生物的晶体结构测定和Hirshfeld表面分析
IF 0.5 Q4 CRYSTALLOGRAPHY
Acta Crystallographica Section E: Crystallographic Communications
Pub Date : 2024-10-01 DOI: 10.1107/S2056989024009587
S. Madhan , M. NizamMohideen , Vinayagam Pavunkumar , Arasambattu K. MohanaKrishnan
The crystal structures of two 1H-indole derivatives are described and the analysis of the inter­molecular contacts in the crystals using Hirshfeld surface analysis and two-dimensional fingerprint plots is reported.
Two new phenyl­sulfonyl­indole derivatives, namely, N-{[3-bromo-1-(phenyl­sulfon­yl)-1H-indol-2-yl]meth­yl}-N-(4-bromo-3-meth­oxy­phen­yl)benzene­sulfonamide, C28H22Br2N2O5S2, (I), and N,N-bis­{[3-bromo-1-(phenyl­sulfon­yl)-1H-indol-2-yl]meth­yl}benzene­sulfonamide, C36H27Br2N3O6S3, (II), reveal the impact of intra­molecular π–π inter­actions of the indole moieties as a factor not only governing the conformation of N,N-bis­(1H-indol-2-yl)meth­yl)amines, but also significantly influencing the crystal patterns. For I, the crystal packing is dominated by C—H⋯π and π–π bonding, with a particular significance of mutual indole–indole inter­actions. In the case of II, the mol­ecules adopt short intra­molecular π–π inter­actions between two nearly parallel indole ring systems [with the centroids of their pyrrole rings separated by 3.267 (2) Å] accompanied by a set of forced Br⋯O contacts. This provides suppression of similar inter­actions between the mol­ecules, while the importance of weak C—H⋯O hydrogen bonding to the packing naturally increases. Short contacts of the latter type [C⋯O = 3.389 (6) Å] assemble pairs of mol­ecules into centrosymmetric dimers with a cyclic R22(13) ring motif. These findings are consistent with the results of a Hirshfeld surface analysis and together they suggest a tool for modulating the supra­molecular behavior of phenyl­sulfonyl­ated indoles.
两个新的phenyl-sulfonyl-indole衍生品,即N - {[3-bromo-1 - (phenyl-sulfon-yl) 1 h-indol-2-yl] meth} - N - (4-bromo-3-meth-oxy-phen-yl) benzene-sulfonamide C28H22Br2N2O5S2,(我)和N, N-bis - {[3-bromo-1 - (phenyl-sulfon-yl) 1 h-indol-2-yl] meth} benzene-sulfonamide, C36H27Br2N3O6S3, (II),揭示了影响分子内π-πinter-actions吲哚根的因素不仅管理N的构象,N-bis - (1 h-indol-2-yl)木头)胺,也会显著影响晶体图案。对于I，晶体填充以C-H⋯π和π-π键为主，具有相互吲哚-吲哚相互作用的特殊意义。在II的情况下，分子在两个几乎平行的吲哚环体系之间采用短的分子内π-π相互作用[其吡罗环的质心相距3.267 (2)Å]，并伴有一组强制Br⋯O接触。这抑制了分子之间类似的相互作用，而弱C-H⋯O氢键对填料的重要性自然增加。后一种类型的短接触[C⋯O = 3.389 (6) Å]将分子对组装成具有环状r22（13）环基序的中心对称二聚体。这些发现与Hirshfeld表面分析的结果一致，并共同提出了一种调节苯基磺酰化吲哚的超分子行为的工具。
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引用次数: 0
Triclinic polymorph of bis­[2-methyl-3-(pyridin-2-yl)imidazo[1,5-a]pyridin-2-ium] tetra­chloridocadmium(II) 双-[2-甲基-3-（吡啶-2-基）咪唑[1,5-a]吡啶-2-ium]四氯镉（II）的三斜晶型。
IF 0.5 Q4 CRYSTALLOGRAPHY
Acta Crystallographica Section E: Crystallographic Communications
Pub Date : 2024-10-01 DOI: 10.1107/S2056989024009654
Olga Yu. Vassilyeva , Elena A. Buvaylo , Vladimir N. Kokozay , Evgeny A. Goreshnik
The photoluminescent properties of the monoclinic and triclinic polymorphs in the solid state are strictly comparable, presumably because the spatial organization of both polymorphs is quite similar.
The crystal structure of the title organic–inorganic hybrid salt, (C13H12N3)2[CdCl4], (I), has been reported with four mol­ecules in the asymmetric unit in a monoclinic cell [Vassilyeva et al. (2021#). RSC Advances, 11, 7713–7722]. While using two different aldehydes in the oxidative cyclization–condensation involving CH3NH2·HCl to prepare a new monovalent cation with the imidazo[1,5-a]pyridinium skeleton, a new polymorph was obtained for (I) in space group P1 and a unit cell with approximately half the volume of the monoclinic form. The structural configurations of the two crystallographically non-equivalent organic cations as well as the geometry of the moderately distorted tetra­hedral CdCl42– dianion show minor changes. In the crystal, identically stacked cations and tetra­chloro­cadmate anions form separate columns parallel to the a axis. The loose packing of the anions leads to a minimal separation of approximately 9.53 Å between the metal atoms in the triclinic form versus 7.51 Å in the monoclinic one, indicating that the latter is packed slightly more densely. The two forms also differ by aromatic stacking motifs. Similar to the monoclinic polymorph, the triclinic one excited at 364 nm shows an intense unsymmetrical photoluminescent band with maximum at 403 nm and a full width at half maximum of 51 nm in the solid state.
标题有机无机杂化盐（C13H12N3）2[CdCl4], (I)的晶体结构在单斜细胞中有四个分子处于不对称单元[Vassilyeva et al.（2021▸）]。中国生物工程学报，2016,33(2):444 - 444。在CH3NH2·HCl的氧化环化缩合反应中，利用两种不同的醛制备了具有咪唑[1,5-a]吡啶骨架的新一价阳离子，得到了空间群P1中(I)的新多晶型和一个体积约为单斜晶型一半的单位细胞。两种晶体不等效的有机阳离子的结构构型以及中等畸变的四面体cdcl42 -阴离子的几何形状都发生了微小的变化。在晶体中，相同堆叠的阳离子和四氯酸盐阴离子形成平行于a轴的独立柱。阴离子的松散堆积导致三斜金属原子之间的最小分离约为9.53 Å，而单斜金属原子之间的最小分离为7.51 Å，这表明后者的堆积密度略高。这两种形式的不同之处在于芳香的堆叠图案。与单斜晶型相似，在364nm激发的三斜晶型在固体状态下显示出强烈的不对称光致发光带，在403 nm处最大，在半宽处最大为51 nm。
{"title":"Triclinic polymorph of bis­[2-methyl-3-(pyridin-2-yl)imidazo[1,5-a]pyridin-2-ium] tetra­chloridocadmium(II)","authors":"Olga Yu. Vassilyeva ,&nbsp;Elena A. Buvaylo ,&nbsp;Vladimir N. Kokozay ,&nbsp;Evgeny A. Goreshnik","doi":"10.1107/S2056989024009654","DOIUrl":"10.1107/S2056989024009654","url":null,"abstract":"<div><div>The photoluminescent properties of the monoclinic and triclinic polymorphs in the solid state are strictly comparable, presumably because the spatial organization of both polymorphs is quite similar.</div></div><div><div>The crystal structure of the title organic–inorganic hybrid salt, (C<sub>13</sub>H<sub>12</sub>N<sub>3</sub>)<sub>2</sub>[CdCl<sub>4</sub>], (I), has been reported with four mol­ecules in the asymmetric unit in a monoclinic cell [Vassilyeva <em>et al.</em> (2021<span><span>#</span></span>). <em>RSC Advances</em>, <strong>11</strong>, 7713–7722]. While using two different aldehydes in the oxidative cyclization–condensation involving CH<sub>3</sub>NH<sub>2</sub>·HCl to prepare a new monovalent cation with the imidazo[1,5-<em>a</em>]pyridinium skeleton, a new polymorph was obtained for (I) in space group <em>P</em>1 and a unit cell with approximately half the volume of the monoclinic form. The structural configurations of the two crystallographically non-equivalent organic cations as well as the geometry of the moderately distorted tetra­hedral CdCl<sub>4</sub><sup>2–</sup> dianion show minor changes. In the crystal, identically stacked cations and tetra­chloro­cadmate anions form separate columns parallel to the <em>a</em> axis. The loose packing of the anions leads to a minimal separation of approximately 9.53 Å between the metal atoms in the triclinic form <em>versus</em> 7.51 Å in the monoclinic one, indicating that the latter is packed slightly more densely. The two forms also differ by aromatic stacking motifs. Similar to the monoclinic polymorph, the triclinic one excited at 364 nm shows an intense unsymmetrical photoluminescent band with maximum at 403 nm and a full width at half maximum of 51 nm in the solid state.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 11","pages":"Pages 1125-1129"},"PeriodicalIF":0.5,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660487/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142875909","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis and crystal structure of 1,3,5-tris­[(1H-benzotriazol-1-yl)meth­yl]-2,4,6-tri­ethyl­benzene 1,3,5-三-[（1h -苯并三唑-1-基）甲基]-2,4,6-三乙基苯的合成与晶体结构
IF 0.5 Q4 CRYSTALLOGRAPHY
Acta Crystallographica Section E: Crystallographic Communications
Pub Date : 2024-10-01 DOI: 10.1107/S2056989024009988
Niklas Koch , Sebastian Förster , Monika Mazik
The tripodal title mol­ecule exists in a conformation in which the substituents attached to the central arene ring are arranged in an alternating order above and below the ring plane. In the crystal, only weak mol­ecular cross-linking involving C—H⋯N hydrogen bonds is observed.
In the crystal structure of the title compound, C33H33N9, the tripodal mol­ecule exists in a conformation in which the substituents attached to the central arene ring are arranged in an alternating order above and below the ring plane. The three benzotriazolyl moieties are inclined at angles of 88.3 (1), 85.7 (1) and 82.1 (1)° with respect to the mean plane of the benzene ring. In the crystal, only weak mol­ecular cross-linking involving C—H⋯N hydrogen bonds is observed.
在标题化合物C33H33N9的晶体结构中，三脚架分子以连接在中心芳烃环上的取代基在环平面上下交替排列的构象存在。三个苯并三唑基基团相对于苯环平均平面的倾角分别为88.3(1)、85.7(1)和82.1(1)°。在晶体中，只观察到涉及C-H⋯N氢键的弱分子交联。
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引用次数: 0
Synthesis, structures and Hirshfeld surface analyses of 2-hy­droxy-N′-methyl­acetohydrazide and 2-hy­droxy-N-methyl­acetohydrazide 2-羟基- n′-甲基-乙酰肼和2-羟基- n′-甲基-乙酰肼的合成、结构和Hirshfeld表面分析。
IF 0.5 Q4 CRYSTALLOGRAPHY
Acta Crystallographica Section E: Crystallographic Communications
Pub Date : 2024-10-01 DOI: 10.1107/S2056989024009526
Oleksandr V. Vashchenko , Dmytro M. Khomenko , Viktoriya V. Dyakonenko , Rostyslav D. Lampeka
The crystal structures of 2-hy­droxy-N′-methyl­acetohydrazide and 2-hy­droxy-N-methyl­acetohydrazide are reported and discussed.
The structures of the title compounds 2-hy­droxy-N′-methyl­acetohydrazide, 1, and 2-hy­droxy-N-methyl­acetohydrazide, 2, both C3H8N2O2, as regioisomers differ in the position of the methyl group relative to the N atoms in 2-hy­droxy-acetohydrazide. In the structure of 1, the 2-hy­droxy-acetohydrazide core [OH—C—C(=O)—NH—NH] is almost planar and the methyl group is rotated relative to this plane. As opposed to 1, in the structure of 2 all non-hydrogen atoms lie in the same plane. The hydroxyl and carbonyl groups in structures 1 and 2 are in trans and cis positions, respectively. The methyl amino group and carbonyl group are in the cis position relative to the C—N bond in structure 1, while the amino group and carbonyl group are in the trans position relative to the C—N bond in stucture 2. In the crystal, mol­ecules of 1 are linked by N—H⋯O and O—H⋯N inter­molecular hydrogen bonds, forming layers parallel to the ab crystallographic plane. A Hirshfeld surface analysis showed that the H⋯H contacts dominate the crystal packing with a contribution of 55.3%. The contribution of the H⋯O/O⋯H inter­action is somewhat smaller, amounting to 30.8%. In the crystal, as a result of the inter­molecular O—H⋯O hydrogen bonds, mol­ecules of 2 form dimers, which are linked by N—H⋯O hydrogen bonds and a three-dimensional supra­molecular network The major contributors to the Hirshfeld surface are H⋯H (58.5%) and H⋯O/O⋯H contacts (31.7%).
标题化合物2-羟基-N′-甲基-乙酰肼1和2-羟基-N′-甲基-乙酰肼2的结构都是C3H8N2O2，作为区域异构体，其甲基相对于2-羟基-乙酰肼中N原子的位置不同。在1的结构中，2-羟基乙酰肼核心[OH-C-C(=O)-NH-NH]几乎是平面的，甲基相对于这个平面旋转。与1相反，在2的结构中，所有的非氢原子都在同一个平面上。结构1和2中的羟基和羰基分别位于反式和顺式位置。在结构1中，甲基氨基和羰基相对于C-N键处于顺位，而在结构2中，氨基和羰基相对于C-N键处于反位。在晶体中，1的分子由N- h⋯O和O- h⋯N分子间氢键连接，形成平行于ab晶体平面的层。Hirshfeld表面分析表明，H⋯H接触在晶体填充中占主导地位，贡献了55.3%。H⋯O/O⋯H相互作用的贡献略小，为30.8%。在晶体中，由于分子间的O-H⋯O氢键，2分子形成二聚体，它们由N-H⋯O氢键和三维超分子网络连接。赫希菲尔德表面的主要贡献者是H⋯H（58.5%）和H⋯O/O⋯H接触（31.7%）。
{"title":"Synthesis, structures and Hirshfeld surface analyses of 2-hy­droxy-N′-methyl­acetohydrazide and 2-hy­droxy-N-methyl­acetohydrazide","authors":"Oleksandr V. Vashchenko ,&nbsp;Dmytro M. Khomenko ,&nbsp;Viktoriya V. Dyakonenko ,&nbsp;Rostyslav D. Lampeka","doi":"10.1107/S2056989024009526","DOIUrl":"10.1107/S2056989024009526","url":null,"abstract":"<div><div>The crystal structures of 2-hy­droxy-<em>N′</em>-methyl­acetohydrazide and 2-hy­droxy-<em>N</em>-methyl­acetohydrazide are reported and discussed.</div></div><div><div>The structures of the title compounds 2-hy­droxy-<em>N</em>′-methyl­acetohydrazide, <strong>1</strong>, and 2-hy­droxy-<em>N</em>-methyl­acetohydrazide, <strong>2</strong>, both C<sub>3</sub>H<sub>8</sub>N<sub>2</sub>O<sub>2</sub>, as regioisomers differ in the position of the methyl group relative to the N atoms in 2-hy­droxy-acetohydrazide. In the structure of <strong>1</strong>, the 2-hy­droxy-acetohydrazide core [OH—C—C(=O)—NH—NH] is almost planar and the methyl group is rotated relative to this plane. As opposed to <strong>1</strong>, in the structure of <strong>2</strong> all non-hydrogen atoms lie in the same plane. The hydroxyl and carbonyl groups in structures <strong>1</strong> and <strong>2</strong> are in <em>trans</em> and <em>cis</em> positions, respectively. The methyl amino group and carbonyl group are in the <em>cis</em> position relative to the C—N bond in structure <strong>1</strong>, while the amino group and carbonyl group are in the <em>trans</em> position relative to the C—N bond in stucture <strong>2.</strong> In the crystal, mol­ecules of <strong>1</strong> are linked by N—H⋯O and O—H⋯N inter­molecular hydrogen bonds, forming layers parallel to the <em>ab</em> crystallographic plane. A Hirshfeld surface analysis showed that the H⋯H contacts dominate the crystal packing with a contribution of 55.3%. The contribution of the H⋯O/O⋯H inter­action is somewhat smaller, amounting to 30.8%. In the crystal, as a result of the inter­molecular O—H⋯O hydrogen bonds, mol­ecules of <strong>2</strong> form dimers, which are linked by N—H⋯O hydrogen bonds and a three-dimensional supra­molecular network The major contributors to the Hirshfeld surface are H⋯H (58.5%) and H⋯O/O⋯H contacts (31.7%).</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 11","pages":"Pages 1170-1174"},"PeriodicalIF":0.5,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660486/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142875902","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis and crystal structure of sodium (ethane-1,2-di­yl)bis­[(3-meth­oxy­prop­yl)phosphinodi­thiol­ate] octa­hydrate （乙烷-1,2-二基）双-[（3-甲氧基-丙基）磷酸二硫醇酸钠]八水合物的合成及晶体结构。
IF 0.5 Q4 CRYSTALLOGRAPHY
Acta Crystallographica Section E: Crystallographic Communications
Pub Date : 2024-10-01 DOI: 10.1107/S2056989024009642
Bryan P. Nell , David R. Tyler , Lev N. Zakharov , Dean H. Johnston
In the title compound, the dianionic [CH3O(CH2)3P(=S)(S—)CH2CH2P(=S)(S—)(CH2)3OCH3]2− ligand fragments are joined by a dicationic [Na2(H2O)8]2+ cluster that includes the oxygen of the meth­oxy­propyl unit of the ligand to form infinite chains.
The title compound, catena-poly[[tri­aqua­sodium]-di-μ-aqua-[tri­aqua­sodium]-μ-(ethane-1,2-di­yl)bis­[(3-meth­oxy­prop­yl)phosphinodi­thiol­ato]], [Na2(C10H22O2P2S4)(H2O)8]n, crystallizes in the triclinic space group P1. The dianionic [CH3O(CH2)3P(=S)(S—)CH2CH2P(=S)(S—)(CH2)3OCH3]2− ligand fragments are joined by a dicationic [Na2(H2O)8]2+ cluster that includes the oxygen of the meth­oxy­propyl unit of the ligand to form infinite chains.
标题化合物链-聚[[三水-钠]-二-μ-水-[三水-钠]-μ-（乙烷-1,2-二基）双-[（3-甲氧基-丙基）膦-二巯基]]，[Na2(C10H22O2P2S4)(H2O)8] n在三斜空间群P1中结晶。二阴离子[ch30 (CH2)3P(=S)(S-)CH2CH2P(=S)(S-)(CH2)3OCH3]2-配体片段由一个包含配体甲基-氧-丙基单元氧的指示[Na2(H2O)8]2+簇连接，形成无限链。
{"title":"Synthesis and crystal structure of sodium (ethane-1,2-di­yl)bis­[(3-meth­oxy­prop­yl)phosphinodi­thiol­ate] octa­hydrate","authors":"Bryan P. Nell ,&nbsp;David R. Tyler ,&nbsp;Lev N. Zakharov ,&nbsp;Dean H. Johnston","doi":"10.1107/S2056989024009642","DOIUrl":"10.1107/S2056989024009642","url":null,"abstract":"<div><div>In the title compound, the dianionic [CH<sub>3</sub>O(CH<sub>2</sub>)<sub>3</sub>P(=S)(S—)CH<sub>2</sub>CH<sub>2</sub>P(=S)(S—)(CH<sub>2</sub>)<sub>3</sub>OCH<sub>3</sub>]<sup>2−</sup> ligand fragments are joined by a dicationic [Na<sub>2</sub>(H<sub>2</sub>O)<sub>8</sub>]<sup>2+</sup> cluster that includes the oxygen of the meth­oxy­propyl unit of the ligand to form infinite chains.</div></div><div><div>The title compound, <em>catena</em>-poly[[tri­aqua­sodium]-di-μ-aqua-[tri­aqua­sodium]-μ-(ethane-1,2-di­yl)bis­[(3-meth­oxy­prop­yl)phosphinodi­thiol­ato]], [Na<sub>2</sub>(C<sub>10</sub>H<sub>22</sub>O<sub>2</sub>P<sub>2</sub>S<sub>4</sub>)(H<sub>2</sub>O)<sub>8</sub>]<sub><em>n</em></sub>, crystallizes in the triclinic space group <em>P</em>1. The dianionic [CH<sub>3</sub>O(CH<sub>2</sub>)<sub>3</sub>P(=S)(S—)CH<sub>2</sub>CH<sub>2</sub>P(=S)(S—)(CH<sub>2</sub>)<sub>3</sub>OCH<sub>3</sub>]<sup>2−</sup> ligand fragments are joined by a dicationic [Na<sub>2</sub>(H<sub>2</sub>O)<sub>8</sub>]<sup>2+</sup> cluster that includes the oxygen of the meth­oxy­propyl unit of the ligand to form infinite chains.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 11","pages":"Pages 1138-1141"},"PeriodicalIF":0.5,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660479/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142875882","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Crystal structure of a hydrogen-bonded 2:1 co-crystal of 4-nitro­phenol and 4,4′-bi­pyridine 4-硝基苯酚与4,4'-双吡啶氢键2:1共晶的晶体结构。
IF 0.5 Q4 CRYSTALLOGRAPHY
Acta Crystallographica Section E: Crystallographic Communications
Pub Date : 2024-10-01 DOI: 10.1107/S205698902400971X
Angela Gotingco , Merary Villanueva Contreras , Jeanette A. Wolfarth , S. Chantal E. Stieber , Zoe Y. Marr
4-Nitro­phenol and 4,4′-bi­pyridine crystallized together in a 2:1 ratio and in the space group P21/n. There is a hydrogen-bonding inter­action between the nitro­gen atoms on the 4,4′-bi­pyridine mol­ecule and the hydrogen atom on the hydroxyl group on the 4-nitro­phenol resulting in trimolecular units.
In the title compound, C10H8N2·2C6H5NO3, 4-nitro­phenol and 4,4′-bi­pyridine crystallized together in a 2:1 ratio in the space group P21/n. There is a hydrogen-bonding inter­action between the nitro­gen atoms on the 4,4′-bi­pyridine mol­ecule and the hydrogen atom on the hydroxyl group on the 4-nitro­phenol, resulting in trimolecular units. This structure is a polymorph of a previously reported structure [Nayak & Pedireddi (2016#). Cryst. Growth Des.16, 5966–5975], which differs mainly due to a twist in the 4,4′-bi­pyridine mol­ecule.
在标题化合物中，C10H8N2·2c6h5no3,4 -硝基苯酚和4,4'-双吡啶以2:1的比例在P21/n空间群中结晶。在4,4'-双吡啶分子上的氮原子与4-硝基苯酚羟基上的氢原子之间发生氢键相互作用，形成三分子单位。这种结构是先前报道的结构的多形态[Nayak & Pedireddi（2016▸）]。结晶的。生长学报，16,5966-5975]，其不同主要是由于4,4'-双吡啶分子的扭曲。
{"title":"Crystal structure of a hydrogen-bonded 2:1 co-crystal of 4-nitro­phenol and 4,4′-bi­pyridine","authors":"Angela Gotingco ,&nbsp;Merary Villanueva Contreras ,&nbsp;Jeanette A. Wolfarth ,&nbsp;S. Chantal E. Stieber ,&nbsp;Zoe Y. Marr","doi":"10.1107/S205698902400971X","DOIUrl":"10.1107/S205698902400971X","url":null,"abstract":"<div><div>4-Nitro­phenol and 4,4′-bi­pyridine crystallized together in a 2:1 ratio and in the space group <em>P</em>2<sub>1</sub>/<em>n</em>. There is a hydrogen-bonding inter­action between the nitro­gen atoms on the 4,4′-bi­pyridine mol­ecule and the hydrogen atom on the hydroxyl group on the 4-nitro­phenol resulting in trimolecular units.</div></div><div><div>In the title compound, C<sub>10</sub>H<sub>8</sub>N<sub>2</sub>·2C<sub>6</sub>H<sub>5</sub>NO<sub>3</sub>, 4-nitro­phenol and 4,4′-bi­pyridine crystallized together in a 2:1 ratio in the space group <em>P</em>2<sub>1</sub>/<em>n</em>. There is a hydrogen-bonding inter­action between the nitro­gen atoms on the 4,4′-bi­pyridine mol­ecule and the hydrogen atom on the hydroxyl group on the 4-nitro­phenol, resulting in trimolecular units. This structure is a polymorph of a previously reported structure [Nayak &amp; Pedireddi (2016<span><span>#</span></span>). <em>Cryst. Growth Des.</em><strong>16</strong>, 5966–5975], which differs mainly due to a twist in the 4,4′-bi­pyridine mol­ecule.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 11","pages":"Pages 1135-1137"},"PeriodicalIF":0.5,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660489/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142875780","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Crystal structure and Hirshfeld surface analysis of (nitrato-κ2O,O′)(1,4,7,10-tetra­aza­cyclo­dodecane-κ4N)nickel(II) nitrate 硝酸（硝基-κ 2o，O'）（1,4,7,10-四氮杂环十二烷-κ _4 N）镍的晶体结构和Hirshfeld表面分析。
IF 0.5 Q4 CRYSTALLOGRAPHY
Acta Crystallographica Section E: Crystallographic Communications
Pub Date : 2024-10-01 DOI: 10.1107/S2056989024009496
Joseph Reibenspies , Nadia Small , Nattamai Bhuvanesh , Gina Chiarella , Vivian Salazar , Bréayshia Pery , Rukiyah Smith , Deja Toole , Shamika Hewage , Harschica Fernando , Eric Reinheimer
The crystal structure of [(1,4,7,10-tetra­aza­cyclo­dodeca­ne)(nitrate)]nickel(II) nitrate, at room temperature, has monoclinic (P21/n) symmetry. The structure displays inter­molecular hydrogen bonding.
The crystal structure of the title compound, [Ni(C8H20N4)(NO3)]NO3, at room temperature, has monoclinic (P21/n) symmetry. The structure displays inter­molecular hydrogen bonding. The nickel displays a distorted bipyramidal geometry with the symmetric bidentate bonded nitrate occupying an equatorial site. The 1,4,7,10-tetra­aza­cyclo­dodecane (cyclen) backbone has the [4,8] configuration, with three nitro­gen-bound H atoms directed above the plane of the nitro­gen atoms towards the offset nickel atom with the fourth nitro­gen-bound hydrogen directed below from the plane of the nitro­gen atoms. The nitrate anion O atoms are seen to hydrogen bond to the H atoms bound to the N atoms of the ligand.
标题化合物[Ni(C8H20N4)(NO3)]NO3的晶体结构在室温下具有单斜（P21/n）对称性。该结构显示分子间氢键。镍呈现扭曲的双锥体结构，对称的双齿键合硝酸盐占据赤道位。1,4,7,10-四氮杂环十二烷（环十二烷）主链具有[4,8]构型，其中三个氮结合的氢原子指向氮原子平面上方的偏置镍原子，第四个氮结合的氢原子指向氮原子平面下方的偏置镍原子。硝酸阴离子O原子与配体上的N原子结合的H原子形成氢键。
{"title":"Crystal structure and Hirshfeld surface analysis of (nitrato-κ2O,O′)(1,4,7,10-tetra­aza­cyclo­dodecane-κ4N)nickel(II) nitrate","authors":"Joseph Reibenspies ,&nbsp;Nadia Small ,&nbsp;Nattamai Bhuvanesh ,&nbsp;Gina Chiarella ,&nbsp;Vivian Salazar ,&nbsp;Bréayshia Pery ,&nbsp;Rukiyah Smith ,&nbsp;Deja Toole ,&nbsp;Shamika Hewage ,&nbsp;Harschica Fernando ,&nbsp;Eric Reinheimer","doi":"10.1107/S2056989024009496","DOIUrl":"10.1107/S2056989024009496","url":null,"abstract":"<div><div>The crystal structure of [(1,4,7,10-tetra­aza­cyclo­dodeca­ne)(nitrate)]nickel(II) nitrate, at room temperature, has monoclinic (<em>P</em>2<sub>1</sub>/<em>n</em>) symmetry. The structure displays inter­molecular hydrogen bonding.</div></div><div><div>The crystal structure of the title compound, [Ni(C<sub>8</sub>H<sub>20</sub>N<sub>4</sub>)(NO<sub>3</sub>)]NO<sub>3</sub>, at room temperature, has monoclinic (<em>P</em>2<sub>1</sub>/<em>n</em>) symmetry. The structure displays inter­molecular hydrogen bonding. The nickel displays a distorted bipyramidal geometry with the symmetric bidentate bonded nitrate occupying an equatorial site. The 1,4,7,10-tetra­aza­cyclo­dodecane (cyclen) backbone has the [4,8] configuration, with three nitro­gen-bound H atoms directed above the plane of the nitro­gen atoms towards the offset nickel atom with the fourth nitro­gen-bound hydrogen directed below from the plane of the nitro­gen atoms. The nitrate anion O atoms are seen to hydrogen bond to the H atoms bound to the N atoms of the ligand.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 11","pages":"Pages 1157-1160"},"PeriodicalIF":0.5,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660466/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142875808","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Crystal structure and Hirshfeld surface analysis of the salt 2-iodo­ethyl­ammonium iodide – a possible side product upon synthesis of hybrid perovskites 杂化钙钛矿合成副产物2-碘乙基碘化铵的晶体结构及表面分析。
IF 0.5 Q4 CRYSTALLOGRAPHY
Acta Crystallographica Section E: Crystallographic Communications
Pub Date : 2024-10-01 DOI: 10.1107/S205698902401034X
Hanna R. Petrosova , Dina D. Naumova , Irina A. Golenya , Ildiko Buta , Il’ya A. Gural’skiy
The organic 2-iodo­ethyl­ammonium cation forms N—H⋯I hydrogen bonds with iodide anions, forming supra­molecular layers.
The title organic–inorganic hybrid salt, C2H7IN+·I−, is isotypic with its bromine analog, C2H7BrN+·Br− [Semenikhin et al. (2024#). Acta Cryst. E80, 738–741]. Its asymmetric unit consists of one 2-iodo­ethyl­ammonium cation and one iodide anion. The NH3+ group of the organic cation forms weak hydrogen bonds with four neighboring iodide anions, leading to the formation of supra­molecular layers propagating parallel to the bc plane. Hirshfeld surface analysis reveals that the most important contribution to the crystal packing is from N—H⋯I inter­actions (63.8%). The crystal under investigation was twinned by a 180° rotation around [001].
标题有机无机杂化盐C2H7IN+·I-与其溴类似物C2H7BrN+·Br-是同型的[Semenikhin et al.（2024▸）]。Acta结晶。E80, 738 - 741]。它的不对称单元由一个2-碘乙基铵阳离子和一个碘离子阴离子组成。有机阳离子的NH3 +基团与四个相邻的碘离子阴离子形成弱氢键，导致形成平行于bc面传播的超分子层。Hirshfeld表面分析显示，对晶体堆积最重要的贡献来自N-H⋯I相互作用（63.8%）。所研究的晶体是在[001]周围旋转180°而成双晶的。
{"title":"Crystal structure and Hirshfeld surface analysis of the salt 2-iodo­ethyl­ammonium iodide – a possible side product upon synthesis of hybrid perovskites","authors":"Hanna R. Petrosova ,&nbsp;Dina D. Naumova ,&nbsp;Irina A. Golenya ,&nbsp;Ildiko Buta ,&nbsp;Il’ya A. Gural’skiy","doi":"10.1107/S205698902401034X","DOIUrl":"10.1107/S205698902401034X","url":null,"abstract":"<div><div>The organic 2-iodo­ethyl­ammonium cation forms N—H⋯I hydrogen bonds with iodide anions, forming supra­molecular layers.</div></div><div><div>The title organic–inorganic hybrid salt, C<sub>2</sub>H<sub>7</sub>IN<sup>+</sup>·I<sup>−</sup>, is isotypic with its bromine analog, C<sub>2</sub>H<sub>7</sub>BrN<sup>+</sup>·Br<sup>−</sup> [Semenikhin <em>et al.</em> (2024<span><span>#</span></span>). <em>Acta Cryst.</em> E<strong>80</strong>, 738–741]. Its asymmetric unit consists of one 2-iodo­ethyl­ammonium cation and one iodide anion. The NH<sub>3</sub><sup>+</sup> group of the organic cation forms weak hydrogen bonds with four neighboring iodide anions, leading to the formation of supra­molecular layers propagating parallel to the <em>bc</em> plane. Hirshfeld surface analysis reveals that the most important contribution to the crystal packing is from N—H⋯I inter­actions (63.8%). The crystal under investigation was twinned by a 180° rotation around [001].</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 11","pages":"Pages 1226-1229"},"PeriodicalIF":0.5,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660464/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142875814","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Crystal structure and Hirshfeld surface analyses, crystal voids, inter­molecular inter­action energies and energy frameworks of 3-benzyl-1-(3-bromoprop­yl)-5,5-di­phenyl­imidazolidine-2,4-dione 3-苄基-1-（3-溴丙基）-5,5-二苯基-咪唑烷-2,4-二酮的晶体结构和Hirshfeld表面分析、晶体空洞、分子间相互作用能和能量框架。
IF 0.5 Q4 CRYSTALLOGRAPHY
Acta Crystallographica Section E: Crystallographic Communications
Pub Date : 2024-10-01 DOI: 10.1107/S2056989024009228
Houda Lamssane , Amal Haoudi , Badr Eddine Kartah , Ahmed Mazzah , Joel T. Mague , Tuncer Hökelek , Youssef Kandri Rodi , Nada Kheira Sebbar
The title mol­ecule adopts a cup-shaped conformation with the distinctly ruffled imidazolidine ring as the base. In the crystal, weak C—H⋯O hydrogen bonds and C—H⋯π(ring) inter­actions form helical chains of mol­ecules extending along the b-axis direction, which are linked by additional weak C—H⋯π(ring) inter­actions across inversion centres.
The title mol­ecule, C25H23BrN2O2, adopts a cup shaped conformation with the distinctly ruffled imidazolidine ring as the base. In the crystal, weak C—H⋯O hydrogen bonds and C—H⋯π(ring) inter­actions form helical chains of mol­ecules extending along the b-axis direction that are linked by additional weak C—H⋯π(ring) inter­actions across inversion centres. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (51.0%), C⋯H/H⋯C (21.3%), Br⋯H/H⋯Br (12.8%) and O⋯H/H⋯O (12.4%) inter­actions. The volume of the crystal voids and the percentage of free space were calculated to be 251.24 Å3 and 11.71%, respectively, showing that there is no large cavity in the crystal packing. Evaluation of the electrostatic, dispersion and total energy frameworks indicate that the stabilization is dominated by the dispersion energy.
标题分子C25H23BrN2O2为杯状构象，以明显皱褶的咪唑烷环为基底。在晶体中，弱C-H⋯O氢键和C-H⋯π（环）相互作用形成沿b轴方向延伸的分子螺旋链，这些螺旋链由跨反转中心的额外弱C-H⋯π（环）相互作用连接。晶体结构的Hirshfeld表面分析表明，对晶体堆积最重要的贡献是H⋯H (51.0%), C⋯H/H⋯C (21.3%), Br⋯H/H⋯Br（12.8%）和O⋯H/H⋯O（12.4%）相互作用。计算得到晶体空洞体积和自由空间百分比分别为251.24 Å3和11.71%，说明晶体填充物中不存在较大的空洞。对静电、色散和总能量框架的评价表明，色散能量对稳定性起主导作用。
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