Unique octahedral rotation pattern in the oxygen-deficient Ruddlesden – Popper compound Gd3Ba2Fe4O12
A novel Ruddlesden – Popper-related compound, Gd3Ba2Fe4O12, was discovered and its crystal structure was determined via single-crystal X-ray diffraction. The structure has an ordered structure of octahedra and pyramids along the c axis. Gd3Ba2Fe4O12 belongs to the tetragonal system P42/ncm, with a = 5.59040 (10) Å and c = 35.1899 (10) Å . The A-site ions in the Ruddlesden – Popper structure, i.e. Gd3+ and Ba2+, exhibit an ordering along the c axis. The perfect oxygen deficiency is accommodated at the GdO layers in the proper Ruddlesden – Popper structure. Using the bond-valence-sum method, the Fe io...
Source: Acta Crystallographica Section C - May 26, 2021 Category: Chemistry Authors: Urushihara, D. Nakajima, K. Nakamura, A. Fukuda, K. Sugai, H. Konishi, S. Tanaka, K. Asaka, T. Tags: Ruddlesden – Popper phase iron oxide gadolinium barium crystal structure research papers Source Type: research
Crystal structure characterization and electronic structure of a rare-earth-containing Zintl phase in the Yb – Al – Sb family: Yb3AlSb3
A rare-earth-containing compound, ytterbium aluminium antimonide, Yb3AlSb3 (Ca3AlAs3-type structure), has been successfully synthesized within the Yb – Al – Sb system through flux methods. According to the Zintl formalism, this structure is nominally made up of (Yb2+)3[(Al1 − )(1b – Sb2 − )2(2b – Sb1 − )], where 1b and 2b indicate 1-bonded and 2-bonded, respectively, and Al is treated as part of the covalent anionic network. The crystal structure features infinite corner-sharing AlSb4 tetrahedra, [AlSb2Sb2/2]6 − , with Yb2+ cations residing between the tetrahedra to provide charge balance. Herein, the synth...
Source: Acta Crystallographica Section C - May 26, 2021 Category: Chemistry Authors: Shang, R. Nguyen, A.T. He, A. Kauzlarich, S.M. Tags: Zintl phase electronic structure semiconductor crystal structure ytterbium aluminium antimony thermoelectric research papers Source Type: research
Bis(2-nitrophenyl) selenide, bis(2-aminophenyl) selenide and bis(2-aminophenyl) telluride: structural and theoretical analysis
Three organoselenium and organotellurium compounds containing ortho substitutents, namely, bis(2-nitrophenyl) selenide, C12H8N2O4Se, 2, bis(2-aminophenyl) selenide, C12H12N2Se, 3, and bis(2-aminophenyl) telluride, C12H12N2Te, 7, have been investigated by both structural and theoretical methods. In the structures of all three compounds, there are intramolecular contacts between both Se and Te with the ortho substituents. In the case of 2, this is achieved by rotation of the nitro group from the arene plane. For 3, both amino groups exhibit pyramidal geometry and are involved in intramolecular N — H...Se interactions, with...
Source: Acta Crystallographica Section C - May 17, 2021 Category: Chemistry Authors: Saravanan, R. Singh, H.B. Butcher, R.J. Tags: selenide telluride crystal structure organotellurium organoselenium AIM analysis research papers Source Type: research
Varying degrees of homostructurality in a series of cocrystals of antimalarial drug 11-azaartemisinin with salicylic acids
The X-ray structures of three new 1:1 pharmaceutical cocrystals of 11-azaartemisinin (11-Aza; systematic name: 1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one, C15H23NO4) with bromo-substituted salicylic acids [namely, 5-bromo- (5-BrSalA, C7H5BrO3), 4-bromo- (4-BrSalA, C7H5BrO3) and 3,5-dibromosalicylic acid (3,5-Br2SalA, C7H4Br2O3)] are reported. All the structures are related to the parent 11-Aza:SalA cocrystal (monoclinic P21) reported previously. The 5-BrSalA analogue is isostructural with the parent, with lattice expansion along the c axis. The 4-BrSalA and 3,5-Br2SalA cocrystals r...
Source: Acta Crystallographica Section C - May 6, 2021 Category: Chemistry Authors: Roy, M. Li, K. Nisar, M. Wong, L.W.-Y. Sung, H.H.-Y. Haynes, R.K. Williams, I.D. Tags: 11-azaartemisinin bromosalicylic acid cocrystal antimalarial polymorph isostructural homostructural crystal structure hetero-seeding research papers Source Type: research
A fourfold interpenetrating three-dimensional cadmium(II) coordination polymer: synthesis, crystal structure and physical properties
A novel three-dimensional CdII coordination framework, namely, poly[{ μ -bis[4-(2-methylimidazol-1-yl)phenyl] ether- κ 2N3:N3 ′ }( μ -naphthalene-1,4-dicarboxylato- κ 3O1:O4,O4 ′ )cadmium(II)], [Cd(C12H6O4)(C20H18N4O)]n or [Cd(1,4-NDC)(BMIOPE)]n, where 1,4-H2NDC is naphthalene-1,4-dicarboxylic acid and BMIOPE is bis[4-(2-methylimidazol-1-yl)phenyl] ether, has been prepared and characterized by single-crystal X-ray diffraction, elemental analysis, IR spectroscopy and thermogravimetric analysis. The compound displays a novel fourfold interpenetrating diamond-like network. In addition, it not only shows a strong fluor...
Source: Acta Crystallographica Section C - May 6, 2021 Category: Chemistry Authors: Wu, J.-P. Cheng, Y.-C. Lu, L. Wang, J. Qiao, S.-B. Tags: crystal structure fourfold interpenetration bis[4-(2-methylimidazol-1-yl)phenyl] ether naphthalene-1,4-dicarboxylic acid luminescence photocatalysis research papers Source Type: research
Synthesis, structure and computational study of 5-[(prop-2-en-1-yl)sulfanyl]-1,3,4-thiadiazol-2-amine (Pesta) and its heterometallic π , σ -complex [Cu2FeCl2(Pesta)4][FeCl4]
Copper(I) π -coordination compounds with allyl derivatives of azoles are an interesting subject of current research, but CuI π -complexes with other transition-metal ions incorporated in the structure have been virtually uninvestigated. The present work is directed toward the synthesis and structural characterization of the novel heterometallic CuI/FeII π -complex di- μ 2-chlorido-1:2 κ 2Cl;2:3 κ 2Cl-tetrakis[ μ 2-5-(prop-2-en-1-ylsulfanyl)-1,3,4-thiadiazol-2-amine]-1:2 κ 2N4:N3;1( η 2), κ N4:2 κ N3;2:3 κ 2N3:N4;2 κ N3:3( η 2), κ N4-dicopper(I)iron(II) tetrachloridoferrate(II), [Cu2FeCl2(C5H7N3S2)4][FeCl4] (...
Source: Acta Crystallographica Section C - April 27, 2021 Category: Chemistry Authors: Slyvka, Y. Kinzhybalo, V. Shyyka, O. Mys'kiv, M. Tags: copper(I) η 2-interaction heterometallic 1,3,4-thiadiazole allyl derivative energy framework computational chemistry crystal structure research papers Source Type: research
Transition-metal complexes of group 12 with 1,1 ′ -bis(phosphanyl)ferrocene ligands
The syntheses of four new cadmium and zinc complexes with 1,1 ′ -bis(phosphanyl)ferrocene ligands and their phosphine chalcogenide derivatives are reported. The complexes were characterized by elemental analyses and IR, 1H NMR, 31P NMR and electronic absorption spectroscopy. The crystal structures of dichlorido[1-diphenylphosphinoyl-1 ′ -(di-tert-butylphosphanyl)ferrocene- κ 2O,P]cadmium(II), [CdCl2{(C17H14OP)(C13H22P)Fe}] or CdCl2( κ 2P,O-dppOdtbpf) (1), bis[ μ -(tert-butyl)(1 ′ -diphenylphosphinoylferrocen-1-yl)phosphinato- κ 3O,O ′ :O ′ ′ ]bis[chloridozinc(II)], [Zn2{(C9H13O2P)(C17H14OP)Fe}2Cl2] or [ZnOC...
Source: Acta Crystallographica Section C - April 26, 2021 Category: Chemistry Authors: Chaudhary, K. Trivedi, M. Masram, D.T. Rath, N.P. Tags: 1,1 ′ -bis(phosphanyl)ferrocene monooxidation cadmium zinc electrochemistry crystal structure research papers Source Type: research
New red phosphor Na3EuB8O15 with an open-window tubular structure
A new rare-earth polyborate, trisodium europium octaborate, Na3EuB8O15, was prepared using the high-temperature molten-salt method and structurally determined by single-crystal X-ray diffraction analysis. It crystallizes in the triclinic space group P\overline{1} and contains a one-dimensional [B8O15] ∞ tube structure that is constructed from BO3 and BO4 polyhedra. The Eu3+ and Na+ cations reside in this structure to ensure cohesion and neutrality. The excitation spectra, emission spectra, decay time and Commission Internationale de l' É clairage (CIE) chromaticity index of Na3EuB8O15 were studied. Under near-UV light e...
Source: Acta Crystallographica Section C - April 26, 2021 Category: Chemistry Authors: Bi, W.-Y. Wang, W. Zhang, R.-J. Tags: polyborate europium crystal structure red phosphor luminescence properties ternary system tube structure research papers Source Type: research
Structural and enhanced hydrogen storage properties of the Li12Mg3Si3Al phase
The multicomponent alumosilicide Li12Mg3Si3Al (cubic, space group I\overline{4}3d, cI76) belongs to the structural family based on the Cu15Si4 type. The Li atoms are ordered and occupy the site with symmetry 1 and the Mg atoms occupy the site with \overline{4}.. symmetry. The Si/Al statistical mixture occupies the site with .3. symmetry. The coordination polyhedra around the Li atoms are 13-vertex distorted pseudo-Frank – Kasper polyhedra. The environments of the Mg and Si/Al atoms are icosahedral. The hydrogen storage characteristics of Li12Mg3Si3Al were investigated. The reversible hydrogen storage capacity of the titl...
Source: Acta Crystallographica Section C - April 22, 2021 Category: Chemistry Authors: Pavlyuk, V. Ciesielski, W. Kulawik, D. Pavlyuk, N. Dmytriv, G. Tags: hydrogenation hydrogen storage material lithium and magnesium alloy intermetallic crystal structure quaternary alloy research papers Source Type: research
Three coordination polymers built by quaternary-ammonium-modified isophthalic acid
Three coordination polymers based on quaternary-ammonium-modified isophthalic acid, namely, catena-poly[[[aqua- μ 2-bromido-di- μ 3-hydroxido-methanoldinitratotetracopper(II)]-bis{ μ 4-5-[2-(tripropylazaniumyl)ethoxy]benzene-1,3-dicarboxylato}] nitrate], {[Cu4Br(C19H28NO5)2(NO3)2(OH)2(CH4O)(H2O)]NO3}n, 1, poly[ μ 3-bromido- μ 2-bromido-bromido- μ 3-hydroxido-{ μ 4-5-[2-(tripropylazaniumyl)ethoxy]benzene-1,3-dicarboxylato}tricopper(II)], [Cu3Br3(C19H28NO5)(OH)]n, 2, and poly[bromido{ μ 3-5-[2-(tripropylazaniumyl)ethoxy]benzene-1,3-dicarboxylato}zinc(II)], [ZnBr(C19H28NO5)]n, 3, were obtained by solvothermal reaction...
Source: Acta Crystallographica Section C - April 9, 2021 Category: Chemistry Authors: Wang, L.-F. Liu, X.-G. Meng, M.-M. Xu, Y.-K. Zhu, R. Zhang, R. Lu, Z.-Z. Huang, W. Tags: metal-organic framework MOF crystal structure quaternary ammonium zinc copper isophthalate coordination polymer research papers Source Type: research
Structural diversity among some dialkyltin(IV) benzoate and related derivatives
The molecular structures of five diorganotin(IV) carboxylates, (I) – (V), can be categorized into two main well-known structural types for such Sn complexes. One is the mononuclear dialkytin(IV) carboxylates with an [R2Sn(LH)2]-type skew-trapezoidal bipyramid, where the alkyl ligands are in pseudo-axial positions and the O atoms from two asymmetrically coordinated bidentate carboxylate ligands are in the equatorial plane. This structure type is adopted by dibutylbis{(E)-2-hydroxy-5-[(3-methylphenyl)diazenyl]benzoato}tin(IV) cyclohexane hemisolvate, [Sn(C4H9)2(C14H11N2O3)2] · 0.5C6H12, (I), dibenzylbis{(E)-5-[(4-bromophe...
Source: Acta Crystallographica Section C - April 9, 2021 Category: Chemistry Authors: Linden, A. Basu Baul, T.S. Tags: diorganotin(IV) carboxylate complexes dibutyltin(IV) complexes dibenzyltin(IV) complexes hydrogen bonding π - stacking crystal structure research papers Source Type: research
The α -d-anomer of 2 ′ -deoxycytidine: crystal structure, nucleoside conformation and Hirshfeld surface analysis
This study reports on the single-crystal X-ray structure of α -2 ′ -deoxycytidine, C9H13N3O4 (1), and the conformational parameters characterizing 1 were determined. The conformation at the glycosylic bond is anti, with χ = 173.4 (2) ° , and the sugar residue adopts an almost symmetrical C2 ′ -endo-C3 ′ -exo twist (^2_3T; S-type), with P = 179.7 ° . Both values lie outside the conformational range usually preferred by α -nucleosides. In addition, the amino group at the nucleobase shows partial double-bond character. This is supported by two separated signals for the amino protons in the 1H NMR spectrum, indi...
Source: Acta Crystallographica Section C - April 8, 2021 Category: Chemistry Authors: Budow-Busse, S. Chai, Y. M ü ller, S.L. Daniliuc, C. Seela, F. Tags: α -2 ′ -deoxycytidine crystal structure crystal packing Hirshfeld surface analysis anomer nucleic acid chemistry research papers Source Type: research
Crystallographic study of the energetic salt 1,2,4-triazolium perchlorate
This study contributes to the available data that can be used to analyse the relationship between the structures and properties of energetic materials. (Source: Acta Crystallographica Section C)
Source: Acta Crystallographica Section C - April 8, 2021 Category: Chemistry Authors: Kumasaki, M. Gontani, S. Mori, K. Matsumoto, S. Inoue, K. Tags: 1,2,4-triazolium perchlorate crystal structure protonated triazole ring two-dimensional molecular sheets green energetic salt nitrogen-rich azole research papers Source Type: research
Structural differences/similarities of diastereotopic groups in three new chiral phosphoramides
The crystal structures of two single-enantiomer amidophosphoesters with an (O)2P(O)(N) skeleton and one single-enantiomer phosphoric triamide with an (N)2P(O)(N) skeleton were studied. The compounds are diphenyl [(R)-(+)- α -4-dimethylbenzylamido]phosphate, (I), and diphenyl [(S)-( − )- α -4-dimethylbenzylamido]phosphate, (II), both C21H22NO3P, and N-(2,6-difluorobenzoyl)-N ′ ,N ′ ′ -bis[(R)-(+)- α -ethylbenzyl]phosphoric triamide, C25H28F2N3O2P, (III). The asymmetric units contain two amidophosphoester molecules for (I) and (II), and one phosphoric triamide molecule for (III). In the crystal structures of (I) a...
Source: Acta Crystallographica Section C - March 29, 2021 Category: Chemistry Authors: Lal Zakaria, N. Pourayoubi, M. Eghbali Toularoud, M. Du š ek, M. Skorepova, E. Tags: amidophosphoester phosphoric triamide hydrogen bonding crystal structure NMR spectroscopy diastereotopic groups Hirshfeld surface analysis research papers Source Type: research
A 35-year-old mystery solved: a facile synthetic route and structural confirmation of tetrachlorobis(diethyl ether)tungsten(IV)
The true identity of the diethyl ether adduct of tungsten(IV) chloride, WCl4(Et2O)x, has been in doubt since 1985. Initially postulated as the bis-adduct, WCl4(Et2O)2, questions arose when elemental analyses were more in line with a mono-ether adduct, viz. WCl4(Et2O). It was proposed that this was due to the thermal instability of the bis-adduct. Here, we report the room-temperature X-ray crystal structure and Hirshfeld surface characteristics of trans-tetrachloridobis(diethyl ether)tungsten(IV), trans-WCl4(Et2O)2 or trans-[WCl4(C4H10O)2]. The compound crystallizes, with half of the molecule in the asymmetric unit, in the ...
Source: Acta Crystallographica Section C - March 12, 2021 Category: Chemistry Authors: Shaw, T.E. Sattelberger, A.P. Jurca, T. Tags: tungsten(IV) chloride ether adduct crystal structure Hirshfeld surface analysis research papers Source Type: research
