{"title":"Crystal structure and characterization of a new chain-like polyrotaxane zinc(II) coordination polymer with mixed pyridine-2,6-di-carboxyl-ate and 1,4-bis-(1<i>H</i>-imidazol-1-ylmeth-yl)benzene ligands.","authors":"Chanikarn Kummuang, Kittipong Chainok, Nanthawat Wannarit","doi":"10.1107/S2056989025004608","DOIUrl":"10.1107/S2056989025004608","url":null,"abstract":"<p><p>A new chain-like polyrotaxane Zn<sup>II</sup> coordination polymer, <i>catena</i>-poly[[[[(pyridine-2,6-di-carboxyl-ato-κ<sup>3</sup> <i>O</i>,<i>N</i>,<i>O</i>')zinc(II)]-μ-1,4-bis-(1<i>H</i>-imidazol-1-ylmeth-yl)benzene-κ<sup>2</sup> <i>N</i> <sup>1</sup>:<i>N</i> <sup>1'</sup>] hemi{bis-[μ-1,4-bis-(1<i>H</i>-imidazol-1-ylmeth-yl)benzene-κ<sup>2</sup> <i>N</i> <sup>1</sup>:<i>N</i> <sup>1'</sup>]bis-[(pyridine-2,6-di-carboxyl-ato-κ<sup>3</sup> <i>O</i>,<i>N</i>,<i>O</i>')zinc(II)]}] nona-hydrate], {[Zn(C<sub>7</sub>H<sub>3</sub>NO<sub>4</sub>)(C<sub>14</sub>H<sub>14</sub>N<sub>4</sub>)][Zn<sub>2</sub>(C<sub>7</sub>H<sub>3</sub>NO<sub>4</sub>)<sub>2</sub>(C<sub>14</sub>H<sub>14</sub>N<sub>4</sub>)<sub>2</sub>]<sub>0.5</sub>·9H<sub>2</sub>O} <sub><i>n</i></sub> or {[Zn<sub>2</sub>(2,6-PDC)<sub>2</sub>(bix)<sub>2</sub>]·9H<sub>2</sub>O} <sub><i>n</i></sub> [where 2,6-PDC = pyridine-2,6-di-carboxyl-ate, C<sub>7</sub>H<sub>3</sub>NO<sub>4</sub>, and bix = 1,4-bis-(1<i>H</i>-imidazol-1-ylmeth-yl)benzene, C<sub>14</sub>H<sub>14</sub>N<sub>4</sub>], was synthesized and characterized. The mol-ecular structure comprises two Zn<sup>II</sup> units. Both Zn<sup>II</sup> ions are fivefold coordinated, with the coordination sphere inter-mediate between trigonal-bipyramidal and square-pyramidal, as defined by two bix ligands and one 2,6-PDC tridentate chelating ligand. For one of the units, two Zn<sup>II</sup> ions are bridged by <i>gauche</i>-bix ligands, providing a dinuclear [Zn<sub>2</sub>(2,6-PDC)<sub>2</sub>(bix)<sub>2</sub>] macrocycle. The other unit is built by <i>trans</i>-bix bridging ligands, leading to a zigzag chain-like structure. Inter-estingly, these two entities are inter-weaved, leading to a polyrotaxane structure extending parallel to [101]. The crystal structure is consolidated by hydrogen-bonding, π-π and C-H⋯π inter-molecular inter-actions.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 Pt 6","pages":"559-564"},"PeriodicalIF":0.5,"publicationDate":"2025-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12142422/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144245695","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}
{"title":"Crystal structure, computational study, and Hirshfeld analysis of <i>exo</i>-1,2,3,5-tetra-phenyl-1a',9b'-di-hydro-spiro-[bi-cyclo-[3.1.0]hexane-6,1'-cyclo-propa[<i>l</i>]phenanthren]-2-en-4-one.","authors":"Alexander D Roth, Dasan M Thamattoor","doi":"10.1107/S2056989025004414","DOIUrl":"10.1107/S2056989025004414","url":null,"abstract":"<p><p>The reaction of dibenzonorcarynyliden(e/oid) with phencyclone was recently reported to give a congested spiro-pentane with <i>endo</i> stereochemistry. Herein we report that, in sharp contrast, an analogous reaction using tetra-cyclone, instead of phencyclone, gives the highly crowded title spiro-pentane but with <i>exo</i> stereochemistry as determined by X-ray crystallography. This new tetra-cyclone adduct (C<sub>44</sub>H<sub>30</sub>O) crystallizes upon slow evaporation from hexa-nes/ethyl acetate in the monoclinic crystal system and <i>P</i>2<sub>1</sub>/<i>n</i> (No. 14) space group. It has one mol-ecule in the asymmetric unit and four mol-ecules per unit cell. DLPNO-CCSD(T)/def2-TZVP//B3LYP/def2-SVP calculations indicate that the <i>endo</i> spiro-pentane diastereomers from phencyclone and tetra-cyclone are both more stable than the corresponding <i>exo</i> forms by 6.68 and 5.35 kcal mol<sup>-1</sup>, respectively. As noted previously in the phencyclone system, favorable π-stacking inter-actions between the two flat biphenyl moieties in the product and transition state may lead to the preferential formation of the <i>endo</i> diastereomer. However, the ability of the phenyl rings in the 3,4-position of the tetra-cyclone component to rotate could introduce destabilizing steric inter-actions in the transition state that hinder formation of the <i>endo</i> diastereomer in favor of the less thermodynamically stable <i>exo</i> isomer.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 Pt 6","pages":"554-558"},"PeriodicalIF":0.5,"publicationDate":"2025-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12142418/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144245700","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}
Gleb M Burkin, Selbi Annadurdyyeva, Alexandra G Kutasevich, Narmina A Guliyeva, Khudayar I Hasanov, Mehmet Akkurt, Gizachew Mulugeta Manahelohe
{"title":"Crystal structure and Hirshfeld surface analysis of dimethyl 3-methyl-8-{[4-(tri-fluoro-meth-yl)phen-yl]sulfon-yl}-7,8-di-hydro-4<i>H</i>-4,6a-ep-oxy-benzo[<i>b</i>]naphtho-[1,8-<i>de</i>]azepine-5,6-di-carboxyl-ate.","authors":"Gleb M Burkin, Selbi Annadurdyyeva, Alexandra G Kutasevich, Narmina A Guliyeva, Khudayar I Hasanov, Mehmet Akkurt, Gizachew Mulugeta Manahelohe","doi":"10.1107/S2056989025004426","DOIUrl":"10.1107/S2056989025004426","url":null,"abstract":"<p><p>The mol-ecular conformation of the title compound, C<sub>29</sub>H<sub>22</sub>F<sub>3</sub>NO<sub>7</sub>S, is stable due to the intra-molecular C-H⋯O hydrogen bonds. The central seven-membered ring adopts a distorted chair form. In the 7-oxabi-cyclo-[2.2.1]hepta-2,5-diene unit, the five-membered rings adopt envelope conformations. In the crystal, the mol-ecules are linked by C-H⋯O and C-H⋯F inter-actions, forming sheets parallel to the (002) plane. Additionally, S-O⋯π and π-π inter-actions [centroid-to-centroid distance = 3.6159 (7) Å] connect the mol-ecules along the <i>a-</i>axis direction. van der Waals inter-actions between the mol-ecular sheets reinforce the mol-ecular packing. A Hirshfeld surface analysis was conducted to visualize the various inter-molecular inter-actions, indicating that the largest contribution to the surface contacts is from H⋯H inter-actions (37.3%), followed by O⋯H/H⋯O (24.1%), F⋯H/H⋯F (19.0%), and C⋯H/H⋯C (10.3%) inter-actions.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 Pt 6","pages":"543-548"},"PeriodicalIF":0.5,"publicationDate":"2025-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12142415/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144245697","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}
Marimuthu Sangavi, Marimuthu Mohana, Ray J Butcher, Colin D McMillen
{"title":"Crystal engineering of a 1:1 5-fluoro-cytosine-4-hy-droxy-benzaldehyde cocrystal: insights from X-ray crystallography and Hirshfeld analysis.","authors":"Marimuthu Sangavi, Marimuthu Mohana, Ray J Butcher, Colin D McMillen","doi":"10.1107/S2056989025004463","DOIUrl":"10.1107/S2056989025004463","url":null,"abstract":"<p><p>The 1:1 cocrystal of 5-fluoro-cytosine (5FC) and 4-hy-droxy-benzaldehyde (4HB), C<sub>4</sub>H<sub>4</sub>FN<sub>3</sub>O·C<sub>7</sub>H<sub>6</sub>O<sub>2</sub> has been synthesized and its structure characterized by single-crystal X-ray diffraction and Hirshfeld surface analysis. The compound crystallizes in the monoclinic <i>P</i>2<sub>1</sub>/<i>c</i> space group. A robust supra-molecular architecture is stabilized by N-H⋯O, N-H⋯N, C-H⋯O and C-H⋯F hydrogen bonds, forming <i>R</i> <sub>2</sub> <sup>2</sup>(8), <i>R</i> <sub>4</sub> <sup>4</sup>(22), <i>R</i> <sub>6</sub> <sup>6</sup>(32), and <i>R</i> <sub>8</sub> <sup>8</sup>(34) ring motifs. The N-H⋯O and N-H⋯N hydrogen bonds form strong directional inter-actions, contributing to the <i>R</i> <sub>2</sub> <sup>2</sup>(8) and <i>R</i> <sub>8</sub> <sup>8</sup>(34) motifs through dimeric and extended ring structures. O-H⋯O inter-actions link 5FC and 4HB mol-ecules, generating an <i>R</i> <sub>6</sub> <sup>6</sup>(32) ring that enhances the packing. Weaker C-H⋯F bonds help form the <i>R</i> <sub>4</sub> <sup>4</sup>(22) tetra-meric motif, supporting the overall three-dimensional supra-molecular framework. Additionally, C-F⋯π inter-actions between the fluorine atom and the aromatic ring add further to the crystal cohesion. Hirshfeld surface analysis and two-dimensional fingerprint plots confirm that O⋯H/H⋯O contacts are the most significant, highlighting the central role of hydrogen bonding in the stability and organization of the crystal structure.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 Pt 6","pages":"549-553"},"PeriodicalIF":0.5,"publicationDate":"2025-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12142404/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144245694","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}
Titir Das Gupta, Jackson Guite, LiWen Hirt, Xiaodong Zhang, James P Donahue
{"title":"Bis[1,2-bis-(3,5-di-methyl-phen-yl)ethyl-ene-1,2-di-thiol-ato(1-)]nickel(II).","authors":"Titir Das Gupta, Jackson Guite, LiWen Hirt, Xiaodong Zhang, James P Donahue","doi":"10.1107/S2056989025004293","DOIUrl":"10.1107/S2056989025004293","url":null,"abstract":"<p><p>The title compound, [Ni(C<sub>18</sub>H<sub>18</sub>S<sub>2</sub>)<sub>2</sub>], <b>1</b>, crystallizes upon an inversion center in monoclinic <i>P</i>2<sub>1</sub>/<i>c</i> with intra-ligand C-S and C-C<sub>chelate</sub> bond lengths that are indicative of the radical monoanionic redox level for the di-thiol-ene ligand. The arene rings are canted at angles of 43.54 (4) and 71.36 (3)° with respect to the NiS<sub>4</sub> plane. Mol-ecules of <b>1</b> form columnar stacks along the <i>a</i> axis of the cell with a ∼59° angle between the mol-ecular plane and the stacking axis. Adjacent stacks alternate in the directionality of their cant relative to the stacking axis such that a 37.2° angle is defined by the core NiS<sub>4</sub> planes of mol-ecules from adjoining columns. Inter-molecular inter-actions are governed by methyl C-H→π<sub>arene</sub> hydrogen bonds, with each mol-ecule enjoying four such inter-actions as acceptor and providing four such inter-actions as donor.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 Pt 6","pages":"534-537"},"PeriodicalIF":0.5,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12142419/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144245693","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}
Firudin I Guseinov, Tuncer Hökelek, Ksenia A Afanaseva, Elena V Shuvalova, Lev M Glukhov, Aida I Samigullina, Alebel N Belay
{"title":"Syntheses and structures of 1-[2,2-di-chloro-1-hy-droxy-3-(4-methyl-phen-yl)-3-oxoprop-yl]urea and 1-[2,2-di-chloro-3-(4-fluoro-phen-yl)-1-hy-droxy-3-oxoprop-yl]urea.","authors":"Firudin I Guseinov, Tuncer Hökelek, Ksenia A Afanaseva, Elena V Shuvalova, Lev M Glukhov, Aida I Samigullina, Alebel N Belay","doi":"10.1107/S2056989025004359","DOIUrl":"10.1107/S2056989025004359","url":null,"abstract":"<p><p>The title compounds, C<sub>10</sub>H<sub>9</sub>Cl<sub>2</sub>FN<sub>2</sub>O<sub>3</sub>, (<b>I</b>), and C<sub>11</sub>H<sub>12</sub>Cl<sub>2</sub>N<sub>2</sub>O<sub>3</sub>, (<b>II</b>), are α,α-dihalo-β-diketone urea derivatives, which contain 4-fluoro-phenyl and <i>p</i>-tolyl groups, respectively. The conformation about the C<sub>O</sub>-C<sub>Cl2</sub>-C<sub>O</sub>-N<sub>u</sub> (O = keto, Cl2 = di-chloro, u = urea) bond is <i>anti</i> in (<b>I</b>) and <i>gauche</i> in (<b>II</b>). In the crystals of both compounds, O-H⋯O hydrogen bonds generate inversion dimers and the dimers are linked into (100) layers by N-H⋯O hydrogen bonds. The Hirshfeld surface analyses of the crystal structures indicate that the most important contributions for the crystal packings are from H⋯O/O⋯H (22.3%), H⋯H (20.9%), H⋯Cl/Cl⋯H (15.6%) and H⋯C/C⋯H (10.3%) for (I) and H⋯H (31.7%), H⋯O/O⋯H (25.1%), H⋯Cl/Cl⋯H (21.1%) and H⋯C/C⋯H (9.5%) for (II).</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 Pt 6","pages":"538-542"},"PeriodicalIF":0.5,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12142406/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144245706","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}
Liam A V Nagle-Cocco, Robert T Bell, Nicholas A Strange
{"title":"Ortho-rhom-bic cerium(III) carbonate hydroxide studied by synchrotron powder X-ray diffraction.","authors":"Liam A V Nagle-Cocco, Robert T Bell, Nicholas A Strange","doi":"10.1107/S2056989025003512","DOIUrl":"10.1107/S2056989025003512","url":null,"abstract":"<p><p>Cerium(III) carbonate is a precursor material for the synthesis of various Ce-containing compounds. In this work, a synchrotron powder X-ray diffraction study of commercially obtained 'cerium(III) carbonate hydrate' indicates that multiple Ce-containing phases are present. The majority phase CeCO<sub>3</sub>OH (52.49%<sub>wt</sub>) was refined using an ortho-rhom-bic <i>Pmcn</i> structure model with <i>a</i> = 5.01019 (2) Å, <i>b</i> = 8.55011 (4) Å and <i>c</i> = 7.31940 (4) Å, which is based on a reported structure for the lanthanoid carbonate mineral ancylite. Additionally, a substantial portion of the precursor material is cubic cerium(IV) oxide (47.12%<sub>wt</sub>).</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 Pt 6","pages":"530-533"},"PeriodicalIF":0.5,"publicationDate":"2025-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12142411/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144245702","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}
{"title":"Synthesis and structure of 1',4'-diphenyl-1a,1',4',4'',5'',9b-hexa-hydro-2''<i>H</i>-di-spiro-[cyclopropa[<i>l</i>]phenanthrene-1,2'-[1,4]ep-oxy-naphthalene-3',3''-thio-phene].","authors":"Yuewei Wen, Dasan M Thamattoor","doi":"10.1107/S2056989025004104","DOIUrl":"10.1107/S2056989025004104","url":null,"abstract":"<p><p>The title compound, C<sub>39</sub>H<sub>30</sub>OS, was inadvertently prepared as a Diels-Alder adduct between 1,3-di-phenyl-isobenzo-furan and 3-(1a,9b-di-hydro-1<i>H</i>-cyclo-propa[<i>l</i>]phenanthren-1-yl-idene)tetra-hydro-thio-phene. A combination of fused, bridged, and spiro-cyclic ring systems are all featured within a single mol-ecular structure of this highly crowded polycyclic compound.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 Pt 6","pages":"501-504"},"PeriodicalIF":0.5,"publicationDate":"2025-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12142417/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144245710","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}
Molly A O'Connor, Anna V Pavlishchuk, Raymond J Butcher, Vitaly V Pavlishchuk, Anthony W Addison
{"title":"Some thio-ether-ketones and their related derivatives.","authors":"Molly A O'Connor, Anna V Pavlishchuk, Raymond J Butcher, Vitaly V Pavlishchuk, Anthony W Addison","doi":"10.1107/S2056989025004037","DOIUrl":"10.1107/S2056989025004037","url":null,"abstract":"<p><p>Structural characteristics are reported for two thio-ether-ketones, <i><b>Dtdpe</b></i> and <i><b>Mtdp</b></i> [2-({2-[(2-oxo-2-phenyl-eth-yl)sulfan-yl]eth-yl}sulfan-yl)-1-phenyl-ethan-1-one, C<sub>18</sub>H<sub>18</sub>O<sub>2</sub>S<sub>2</sub>, and 2-[(2-oxo-2-phenyl-eth-yl)sulfan-yl]-1-phenyl-ethan-1-one, C<sub>16</sub>H<sub>14</sub>O<sub>2</sub>S], and for related derivatives, the bis-(pyridyl-hydrazones) <i><b>Dhpk</b></i> and <i><b>Prpsb</b></i> [2-((2<i>E</i>)-2-{(2<i>Z</i>)-2-phenyl-2-[2-(pyridin-2-yl)hydrazin-1-yl-idene]ethyl-idene}hydrazin-1-yl)pyridine, C<sub>18</sub>H<sub>16</sub>N<sub>6</sub>, and 2-[(2<i>Z</i>,12<i>Z</i>)-3,12-diphenyl-14-(pyridin-2-yl)-5,10-di-thia-1,2,13,14-tetra-aza-tetra-deca-2,12-dien-1-yl]pyridine, C<sub>30</sub>H<sub>32</sub>N<sub>6</sub>S<sub>2</sub>], as well as for the macrocyclic thio-carbohydrazide derivative <i><b>Ctrsp</b></i> [(3<i>E</i>,8<i>Z</i>)-3,9-dimethyl-1,11-di-thia-4,5,7,8-tetra-aza-cyclo-tetra-deca-3,8-diene-6-thione, C<sub>10</sub>H<sub>18</sub>N<sub>4</sub>S<sub>3</sub>]. Three of the five compounds exhibit conformational enanti-omerism in the solid state. The occurrence of intra- and inter-molecular hydrogen bonding is commented upon through quantum mechanical (DFT) calculations. Weak C-H⋯S inter-actions are noted, while stronger N-H⋯N and N-H⋯S hydrogen bridges are delineated.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 Pt 6","pages":"520-529"},"PeriodicalIF":0.5,"publicationDate":"2025-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12142416/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144245705","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}
R Santhakumari, K Ramamurthi, Manpreet Kaur, Jerry P Jasinski, Suresh Sagadevan, Helen Stoeckli-Evans
{"title":"Bis(μ-thio-semicarbazide-κ<sup>3</sup> <i>N</i> <sup>1</sup>,<i>S</i>:<i>S</i>;κ<sup>3</sup> <i>S</i>:<i>N</i> <sup>1</sup>,<i>S</i>)bis-[(di-methyl-formamide-κ<i>O</i>)(thio-semicarbazide-κ<sup>2</sup> <i>N</i> <sup>1</sup>,<i>S</i>)cadmium(II)] tetra-kis-(2,4,6-tri-nitro-phen-olate): synthesis, crystal structure and Hirshfeld surface analysis.","authors":"R Santhakumari, K Ramamurthi, Manpreet Kaur, Jerry P Jasinski, Suresh Sagadevan, Helen Stoeckli-Evans","doi":"10.1107/S2056989025003974","DOIUrl":"10.1107/S2056989025003974","url":null,"abstract":"<p><p>In the title complex salt, [Cd<sub>2</sub>(C<sub>3</sub>H<sub>7</sub>NO)<sub>2</sub>(CH<sub>5</sub>N<sub>3</sub>S)<sub>4</sub>](C<sub>6</sub>H<sub>2</sub>N<sub>3</sub>O<sub>7</sub>)<sub>4</sub>, (<b>I</b>), the binuclear cation is located about a crystallographic center of symmetry. The asymmetric unit of the complex cation is composed of two bidentate thio-semicarbazide ligands and one mol-ecule of di-methyl-formamide coordinated to a cadmium(II) atom. The S atom of one of the thio-semicarbazide ligands bridges the cadmium atoms about the inversion center. The positive charge of the complex is balanced by picrate anions. In the crystal, the cation is linked to the picrate anions by side-by-side bifurcated N-H⋯(O,O) hydrogen bonds in which the central O atom acts as a double acceptor for two such bonds, enclosing <i>R</i> <sup>1</sup> <sub>2</sub>(6) and <i>R</i> <sup>2</sup> <sub>1</sub>(6) ring motifs. In the crystal, further N-H⋯O hydrogen bonds link the various units to form slabs lying parallel to the (001) plane and the slabs are linked by C-H⋯O hydrogen bonds, thereby forming a three-dimensional network.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 Pt 6","pages":"505-509"},"PeriodicalIF":0.5,"publicationDate":"2025-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12142421/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144245692","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}