scholarly journals Synthesis and crystal structure of [Zn6Br4(C9H18NO)4(OH)4]·2C3H6O2

2020 ◽  
Vol 76 (7) ◽  
pp. 998-1002
Author(s):  
Rebecca Scheel ◽  
Lukas Brieger ◽  
Kathrin Louven ◽  
Carsten Strohmann
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Solvent Molecule ◽  
Hirshfeld Surface ◽  
Title Complex ◽  
The Other ◽  
Tetrahedral Coordination ◽  
Synthesis And Crystal Structure ◽  
Alkoxide Ligands

The complete molecule of the hexametallic title complex, namely, tetrabromidotetra-μ-hydroxido-hexakis[μ-2-methyl-3-(pyrrolidin-1-yl)propan-2-olato]hexazinc(II) acetone disolvate, [Zn6Br4(C9H18NO)4(OH)4]·2C3H6O2, is generated by a crystallographic centre of symmetry. Two of the unique zinc atoms adopt distorted ZnO2NBr tetrahedral coordination geometries and the other adopts a ZnO3N tetrahedral arrangement. Both unique alkoxide ligands are N,O-chelating and both hydroxide ions are μ2 bridging. The crystal structure displays an O—H...O hydrogen bond between a μ2-OH group and an acetone solvent molecule. The Hirshfeld surface has been calculated and is described.

scholarly journals Synthesis and crystal structure of (E)-1,2-bis[2-(methylsulfanyl)phenyl]diazene

2019 ◽  
Vol 75 (11) ◽  
pp. 1808-1811
Author(s):  
Jonas Hoffmann ◽  
Thomas J. Kuczmera ◽  
Enno Lork ◽  
Anne Staubitz
Keyword(s):  
Crystal Structure ◽  
Dimethyl Disulfide ◽  
Hirshfeld Surface ◽  
The Other ◽  
Inversion Symmetry ◽  
Asymmetric Unit ◽  
Synthesis And Crystal Structure ◽  
Compound C ◽  
Azo Group ◽  
Subsequent Quenching

The title compound, C14H14N2S2, was obtained by transmetallation of 2,2′-bis(trimethylstannyl)azobenzene with methyl lithium, and subsequent quenching with dimethyl disulfide. The asymmetric unit comprises two half-molecules, the other halves being completed by inversion symmetry at the midpoint of the azo group. The two molecules show only slight differences with respect to N=N, S—N and aromatic C=C bonds or angles. Hirshfeld surface analysis reveals that except for one weak H...S interaction, intermolecular interactions are dominated by van der Waals forces only.

scholarly journals Crystal structure of (benzenecarbothioamide-κS)chloridobis(triphenylphosphane-κP)silver(I)

2014 ◽  
Vol 70 (9) ◽  
pp. m310-m311 ◽  
Author(s):  
Wattana Ruangwut ◽  
Chaveng Pakawatchai
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Chloride Ion ◽  
Mixed Ligand ◽  
Title Complex ◽  
Coordination Geometry ◽  
Tetrahedral Coordination ◽  
Distorted Tetrahedral Coordination

In the mononuclear mixed-ligand title complex, [AgCl(C7H7NS)(C18H15P)2], the AgIion is four coordinated by one S atom of a benzenecarbothioamide ligand, two P atoms of two triphenylphosphane ligands and one chloride ion, displaying a distorted tetrahedral coordination geometry. In the crystal, pairs of N—H...Cl hydrogen bonds form inversion dimers. An intramolecular N—H...Cl hydrogen bond is also observed.

scholarly journals Crystal structure and Hirshfeld-surface analysis of (benzenecarbothioamide-κS)bromidobis(triphenylphosphane-κP)silver(I)

2016 ◽  
Vol 72 (7) ◽  
pp. 984-987
Author(s):  
Wattana Ruangwut ◽  
Saowanit Saithong ◽  
Chaveng Pakawatchai
Keyword(s):  
Crystal Structure ◽  
Mixed Solvent ◽  
Hirshfeld Surface ◽  
Title Complex ◽  
Mononuclear Complex ◽  
Coordination Geometry ◽  
Tetrahedral Coordination ◽  
Bromide Ion ◽  
Structure Inversion ◽  
Distorted Tetrahedral Coordination

The title complex, [AgBr(C7H7NS)(C18H15P)2], was obtained from the reaction of silver(I) bromide with benzenecarbothioamide (C7H7NS) and triphenylphosphane (C18H15P) in the mixed solvent of acetonitrile and ethanol. The mononuclear complex exhibits a distorted tetrahedral coordination geometry about the metal atom, arising from one S atom of a benzenecarbothioamide ligand, two P atoms of two triphenylphosphane molecules and one bromide ion. An intramolecular N—H...Br hydrogen bond is observed and in the crystal structure, inversion dimers linked by pairs of N—H...Br and C—H...Br hydrogen bonds are observed. In addition, C—H...π interactions occur, leading to [101] chains. Hirshfeld-surface analyses are presented and discussed.

scholarly journals Crystal structure of bis[μ-1,2-bis(diphenylphosphanyl)ethane-κ2P:P′]bis[(N,N′-diethylthiourea-κS)iodidocopper(I)]

2015 ◽  
Vol 71 (9) ◽  
pp. m154-m155
Author(s):  
Ladawan Khongsichan ◽  
Arunpatcha Nimthong-Roldán ◽  
Chaveng Pakawatchai ◽  
Sumpun Wongnawa
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Complex ◽  
Coordination Geometry ◽  
Tetrahedral Coordination ◽  
Complex Molecules ◽  
Iodide Ion ◽  
Distorted Tetrahedral Coordination

The binuclear title complex, [Cu2I2(C26H24P2)2(C5H12N2S)2], lies about an inversion centre. The CuIatom displays a distorted tetrahedral coordination geometry defined by one S atom of anN,N′-diethylthiourea ligand, two P atoms derived from two bridging 1,2-bis(diphenylphosphanyl)ethane (dppe) ligands and one iodide ion. The dppe ligand bridges two symmetry-related CuIions, forming a 10-membered Cu2P4C4ring. An intramolecular N—H...I hydrogen bond is noted. In the crystal, N—H...I hydrogen bonds link complex molecules into layers parallel to (-101).

2,4-Diamino-6-phenyl-1,3,5-triazin-1-ium nitrate: intriguing crystal structure with high Z′/Z′′ and hydrogen bond numbers and Hirshfeld surface analysis of intermolecular interactions

CrystEngComm ◽  
2021 ◽  
Author(s):  
Nicoleta Caimac ◽  
Elena Melnic ◽  
Diana Chisca ◽  
Marina S. Fonari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Ionic Species ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Space Group

The title compound crystallises in the triclinic centrosymmetric space group P1̄ with an intriguing high number of crystallographically unique binary salt-like adducts (Z′ = 8) and a total number of ionic species (Z′′ = 16) in the asymmetric unit.

scholarly journals Crystal structure and Hirshfeld surface analysis of dichlorido(methanol-κO)bis(2-methylpyridine-κN)copper(II)

2020 ◽  
Vol 76 (11) ◽  
pp. 1771-1774
Author(s):  
J. Prakasha Reddy
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Oxygen Atom ◽  
Rotation Axis ◽  
Hirshfeld Surface ◽  
Title Complex ◽  
Complex Molecules ◽  
Crystal Complex ◽  
Tetragonal Pyramidal ◽  
Cl Atoms

In the title complex, [CuCl2(C6H7N)2(CH3OH)], the copper atom is five-coordinated by two nitrogen atoms of 2-methylpyridine ligands, two chloro ligands and an oxygen atom of the methanol molecule, being in a tetragonal–pyramidal environment with N and Cl atoms forming the basal plane. In the crystal, complex molecules related by the twofold rotation axis are joined into dimeric units by pairs of O—H...Cl hydrogen bonds. These dimeric units are assembled through C—H...Cl interactions into layers parallel to (001).

scholarly journals Synthesis and crystal structure of [Pd{C6H4(CH2NHCH2Ph)-2-κ2C,N}(μ-I)]2

2017 ◽  
Vol 73 (11) ◽  
pp. 1612-1615
Author(s):  
Delia Bautista ◽  
Sergio J. Benitez-Benitez
Keyword(s):  
Crystal Structure ◽  
Significant Influence ◽  
Title Complex ◽  
Asymmetric Unit ◽  
Coordination Environment ◽  
Synthesis And Crystal Structure ◽  
Square Planar ◽  
Intermolecular Contacts ◽  
Type C ◽  
Methyl Phenyl

The binuclear title complex, di-μ-iodido-bis({2-[(benzylamino-κN)methyl]phenyl-κC1}palladium(II)), [Pd2I2(C14H14N)2], was prepared by reaction of [Pd{C6H4(CH2NHCH2Ph)-2}(μ-OAc)]2with NaI. It crystallizes with one discrete molecule in the asymmetric unit. The molecule presents an iodide-bridged dimeric structure with acisoidarrangement with respect to theC,N-cyclopalladated ligands. Both PdIIatoms have a slightly distorted square-planar coordination environment. Weak intermolecular contacts of the type C—H...Pd seem to have a significant influence on the arrangement of the molecules along thebaxis in the crystal.

scholarly journals Crystal structure, Hirshfeld surface analysis and interaction energy calculation of 4-(furan-2-yl)-2-(6-methyl-2,4-dioxopyran-3-ylidene)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

2021 ◽  
Vol 77 (8) ◽  
pp. 834-838
Author(s):  
Mohamed El Hafi ◽  
Sanae Lahmidi ◽  
Lhoussaine El Ghayati ◽  
Tuncer Hökelek ◽  
Joel T. Mague ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Energy Calculation ◽  
Boat Conformation ◽  
Stacking Interactions ◽  
Π Stacking

The title compound {systematic name: (S,E)-3-[4-(furan-2-yl)-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-2-ylidene]-6-methyl-2H-pyran-2,4(3H)-dione}, C19H16N2O4, is constructed from a benzodiazepine ring system linked to furan and pendant dihydropyran rings, where the benzene and furan rings are oriented at a dihedral angle of 48.7 (2)°. The pyran ring is modestly non-planar [largest deviation of 0.029 (4) Å from the least-squares plane] while the tetrahydrodiazepine ring adopts a boat conformation. The rotational orientation of the pendant dihydropyran ring is partially determined by an intramolecular N—HDiazp...ODhydp (Diazp = diazepine and Dhydp = dihydropyran) hydrogen bond. In the crystal, layers of molecules parallel to the bc plane are formed by N—HDiazp...ODhydp hydrogen bonds and slipped π–π stacking interactions. The layers are connected by additional slipped π–π stacking interactions. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (46.8%), H...O/O...H (23.5%) and H...C/C...H (15.8%) interactions, indicating that van der Waals interactions are the dominant forces in the crystal packing. Computational chemistry indicates that in the crystal the N—H...O hydrogen-bond energy is 57.5 kJ mol−1.

scholarly journals Chiral crystallization of a zinc(II) complex

2021 ◽  
Vol 77 (5) ◽  
pp. 542-546
Author(s):  
Shabana Noor ◽  
Shintaro Suda ◽  
Tomoyuki Haraguchi ◽  
Fehmeeda Khatoon ◽  
Takashiro Akitsu
Keyword(s):  
Hydrogen Bond ◽  
Schiff Base ◽  
Complex Molecule ◽  
Solvent Molecule ◽  
Hirshfeld Surface ◽  
Supramolecular Interactions ◽  
Orthorhombic Space Group ◽  
Complex Molecules ◽  
Trigonal Bipyramidal ◽  
Distorted Trigonal Bipyramidal

The compound, {6,6′-dimethoxy-2,2′-[(4-azaheptane-1,7-diyl)bis(nitrilomethanylidyne)]diphenolato}zinc(II) methanol monosolvate, [Zn(C22H27N3O4)]·CH3OH, at 298 K crystallizes in the orthorhombic space group Pna21. The Zn atom is coordinated by a pentadentate Schiff base ligand in a distorted trigonal–bipyramidal N3O2 geometry. The equatorial plane is formed by the two phenolic O and one amine N atom. The axial positions are occupied by two amine N atoms. The distorted bipyramidal geometry is also supported by the trigonality index (τ), which is found to be 0.85 for the molecule. In the crystal, methanol solvent molecule is connected to the complex molecule by an O—H...O hydrogen bond and the complex molecules are connected by weak supramolecular interactions, so achiral molecules generate a chiral crystal. The Hirshfeld surface analysis suggests that H...H contacts account for the largest percentage of all interactions.

scholarly journals Crystal structure of poly[[[μ4-5-(9H-carbazol-9-yl)isophthalato][μ3-5-(9H-carbazol-9-yl)isophthalato]bis(dimethylformamide)(methanol)dizinc] dimethylformamide monosolvate]

2015 ◽  
Vol 71 (8) ◽  
pp. m152-m153 ◽  
Author(s):  
Liubov M. Lifshits ◽  
Charles Campana ◽  
Jeremy K. Klosterman
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Title Compound ◽  
Solvent Molecule ◽  
Lone Pair ◽  
Π Interactions ◽  
Carboxylate Groups ◽  
Medium Strength ◽  
Secondary Building Units ◽  
Coordination Spheres

The structure of the polymeric title compound, {[Zn2(C20H11NO4)2(C3H7NO)2(CH3OH)]·C3H7NO}n, comprises carbazolylisophthalate moieties connecting dimetallic tetracarboxylate zinc secondary building units (SBUs) parallel to [100] and [010], leading to a layer-like arrangement parallel to (001). Each SBU consists of two Zn atoms in slightly distorted tetrahedral and octahedral coordination environments [Zn...Zn = 3.5953 (6) Å]. Three carboxylate groups bridge the two Zn atoms in a μ2-O:O′ mode, whereas the fourth coordinates through a single carboxylate O atom (μ1-O). The O atoms of two dimethylformamide (DMF) and one methanol molecule complete the Zn coordination spheres. The methanol ligand interacts with the noncoordinating DMF moleculeviaan O—H...O hydrogen bond of medium strength. Carbazoles between the layers interdigitate through weak C—H....π interactions to form a laminar solid stacked along [010]. Two kinds of C—H...π interactions are present, both with a distance of 2.64 Å, between the H atoms and the centroids, and a third C—H...π interaction, where the aromatic H atom is located above the carbazole N-atom lone pair (H...N = 2.89 Å). Several C—H...O interactions occur between the coordinating DMF molecule, the DMF solvent molecule, and ligating carboxylate O atoms.

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