scholarly journals Crystal structure and Hirshfeld surface analysis of (aqua-κO)(methanol-κO)[N-(2-oxidobenzylidene)threoninato-κ3 O,N,O′]copper(II)

2020 ◽  
Vol 76 (9) ◽  
pp. 1539-1542
Author(s):  
Natsuki Katsuumi ◽  
Yuika Onami ◽  
Sayantan Pradhan ◽  
Tomoyuki Haraguchi ◽  
Takashiro Akitsu
Keyword(s):  
Crystal Structure ◽  
Water Molecule ◽  
Surface Analysis ◽  
Complex Molecule ◽  
Hirshfeld Surface ◽  
Title Complex ◽  
Hirshfeld Surface Analysis ◽  
Tridentate Ligand ◽  
Pyramidal Geometry ◽  
Square Pyramidal Geometry

In the title complex molecule, [Cu(C11H11NO4)(CH4O)(H2O)], the Cu atom is coordinated in a distorted square-pyramidal geometry by a tridentate ligand synthesized from L-threonine and salicylaldehyde, one methanol molecule and one water molecule. In the crystal, the molecules show intra- and intermolecular O—H...O hydrogen bonds. The Hirshfeld surface analysis indicates that the most important contributions to the packing are H...H (49.4%) and H...O/O...H (31.3%) contacts.

scholarly journals Crystal structure, spectroscopic characterization and Hirshfeld surface analysis of aquadichlorido{N-[(pyridin-2-yl)methylidene]aniline}copper(II) monohydrate

2020 ◽  
Vol 76 (2) ◽  
pp. 148-154 ◽  
Author(s):  
Miguel F. Molano ◽  
Vaneza P. Lorett Velasquez ◽  
Mauricio F. Erben ◽  
Diana L. Nossa González ◽  
Alix E. Loaiza ◽  
...  
Keyword(s):  
Water Molecule ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Copper Chloride ◽  
Spectroscopic Characterization ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Strong Hydrogen Bond ◽  
Chloride Dihydrate ◽  
Pyramidal Geometry

The reaction of N-phenyl-1-(pyridin-2-yl)methanimine with copper chloride dihydrate produced the title neutral complex, [CuCl2(C12H10N2)(H2O)]·H2O. The CuII ion is five-coordinated in a distorted square-pyramidal geometry, in which the two N atoms of the bidentate Schiff base, as well as one chloro and a water molecule, form the irregular base of the pyramidal structure. Meanwhile, the apical chloride ligand interacts through a strong hydrogen bond with a water molecule of crystallization. In the crystal, molecules are arranged in pairs, forming a stacking of symmetrical cyclic dimers that interact in turn through strong hydrogen bonds between the chloride ligands and both the coordinated and the crystallization water molecules. The molecular and electronic structures of the complex were also studied in detail using EPR (continuous and pulsed), FT–IR and Raman spectroscopy, as well as magnetization measurements. Likewise, Hirshfeld surface analysis was used to investigate the intermolecular interactions in the crystal packing.

scholarly journals Crystal structure of (pyridine-κN)bis(quinolin-2-olato-κ2N,O)copper(II) monohydrate

2015 ◽  
Vol 71 (2) ◽  
pp. m38-m39
Author(s):  
Benjamin Hawks ◽  
Jingjing Yan ◽  
Prem Basa ◽  
Shawn Burdette
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Crystal Lattice ◽  
Copper Complexes ◽  
Title Complex ◽  
Dihedral Angles ◽  
Pyridine Ligand ◽  
Pyramidal Geometry ◽  
Square Pyramidal Geometry

The title complex, [Cu(C9H6NO)2(C5H4N)]·H2O, adopts a slightly distorted square-pyramidal geometry in which the axial pyridine ligand exhibits a long Cu—N bond of 2.305 (3) Å. The pyridine ligand forms dihedral angles of 79.5 (5) and 88.0 (1)° with the planes of the two quinolin-2-olate ligands, while the dihedral angle between the quinoline groups of 9.0 (3)° indicates near planarity. The water molecule connects adjacent copper complexes through O—H...O hydrogen bonds to phenolate O atoms, forming a network interconnecting all the complexes in the crystal lattice.

scholarly journals (Tris{2-[(5-chloro-2-oxidobenzylidene-κO)amino-κN]ethyl}amine-κN)ytterbium(III): crystal structure and Hirshfeld surface analysis

2016 ◽  
Vol 72 (10) ◽  
pp. 1390-1395
Author(s):  
See Mun Lee ◽  
Kong Mun Lo ◽  
Sang Loon Tan ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Van Der Waals ◽  
Hirshfeld Surface ◽  
Octahedral Geometry ◽  
Title Complex ◽  
Hirshfeld Surface Analysis ◽  
Triangular Face ◽  
Van Der Waals Radii ◽  
Ethyl Amine

The YbIIIatom in the title complex, [Yb(C27H24Cl3N4O3)] [systematic name: (2,2′,2′′-{(nitrilo)tris[ethane-2,1-diyl(nitrilo)methylylidene]}tris(4-chlorophenolato)ytterbium(III)], is coordinated by a trinegative, heptadentate ligand and exists within an N4O3donor set, which defines a capped octahedral geometry whereby the amine N atom caps the triangular face defined by the three imine N atoms. The packing features supramolecular layers that stack along theaaxis, sustained by a combination of aryl-C—H...O, imine-C—H...O, methylene-C—H...π(aryl) and end-on C—Cl...π(aryl) interactions. A Hirshfeld surface analysis points to the major contributions of C...H/ H...C and Cl...H/H...Cl interactions (along with H...H) to the overall surface but the Cl...H contacts are at distances greater than the sum of their van der Waals radii.

Crystal structure, Hirshfeld surface analysis and Pixel calculations of the monohydrate of (E)-3-(2-hydroxy-5-methoxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one: occurrence of π interactions

2021 ◽  
Vol 76 (1) ◽  
pp. 27-38
Author(s):  
Ligia R. Gomes ◽  
John N. Low ◽  
Alan B. Turner ◽  
James L. Wardell
Keyword(s):  
Crystal Structure ◽  
Water Molecule ◽  
Surface Analysis ◽  
Small Deviation ◽  
Lattice Energy ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Face To Face ◽  
Π Interactions ◽  
Detailed Structural Analysis

Abstract A detailed structural analysis has been carried out on the monohydrate of (E)-3-(2-hydroxy-5-methoxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one, 1·H 2 O. The molecule, 1, shows a small deviation from planarity with an interplanar angle between the phenyl groups of 13.32(6)°. Classical O–H⋯O hydrogen bonds involving the water molecule play significant roles in determining the overall structure. The chalcone molecules in the structure are linked directly by C–H⋯O and off-set face-to-face π⋯π intermolecular interactions, as well as indirectly via interactions involving the water molecule in an elaborate spiralling hydrogen bonding scheme. The relative contributions of various intermolecular contacts were investigated using Hirshfeld surface analysis and the associated two dimensional fingerprint plots. Pairs of molecules were identified in the crystal structure using the Pixel method. The Pixel lattice energy calculations revealed that the dispersion and the Coulombic components were the major contributors to the packing stabilization. Comparisons were made between the structures of 1·H 2 O and hydroxylated (E)-3-(2-hydroxyphenyl)-1-phenyl-prop-2-en-1-one derivatives, in particular in regards to the participation of π interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of aquabis(nicotinamide-κN 1)bis(2,4,6-trimethylbenzoato-κ2 O,O′)cadmium(II)

2018 ◽  
Vol 74 (2) ◽  
pp. 246-251 ◽  
Author(s):  
Tuncer Hökelek ◽  
Safiye Özkaya ◽  
Hacali Necefoğlu
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Rotation Axis ◽  
Complex Molecule ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Coordinated Water

The asymmetric unit of the title complex, [Cd(C10H11O2)2(C6H6N2O)2(H2O)], contains one half of the complex molecule, with the CdII cation and the coordinated water O atom residing on a twofold rotation axis. The CdII cation is coordinated in a bidentate manner to the carboxylate O atoms of the two symmetry-related 2,4,6-trimethylbenzoate (TMB) anions and to the water O atom at distances of 2.297 (2), 2.527 (2) and 2.306 (3) Å to form a distorted pentagonal arrangement, while the distorted pentagonal–bipyramidal coordination sphere is completed by the two pyridine N atoms of the two symmetry-related monodentate nicotinamide (NA) ligands at distances of 2.371 (3) Å in the axial positions. In the crystal, molecules are linked via intermolecular N—H...O, O—H...O and C—H...O hydrogen bonds with R 2 2(12), R 3 3(8), R 3 3(14), R 3 3(16), R 3 3(20), R 3 3(22), R 4 4(22), R 5 5(16), R 6 6(16) and R 6 6(18) ring motifs, forming a three-dimensional architecture. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are H...H (56.9%), H...C/C...H (21.3%) and H...O/O...H (19.0%) interactions.

scholarly journals Crystal structure of aqua(1H-pyrazole-κN2)(pyridine-2,6-dicarboxylato-κ3O2,N,O6)copper(II) dihydrate

2017 ◽  
Vol 73 (12) ◽  
pp. 1875-1877
Author(s):  
Daeyoung Kim ◽  
Sung Kwon Kang
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Layer Structure ◽  
Complex Molecule ◽  
Water Ligand ◽  
Water Molecules ◽  
Apical Position ◽  
Pyramidal Geometry ◽  
Square Pyramidal Geometry

In the title compound, [Cu(C7H3NO4)(C3H4N2)(H2O)]·2H2O, the CuIIatom is coordinated by three O atoms and two N atoms, provided by a tridentate pyridine-2,6-dicarboxylate (pdc), one pyrazole and one water ligand, forming a slightly distorted square-pyramidal geometry [range of O—Cu—O and O—Cu—N bond angles = 79.55 (8)–166.22 (10)°]. The water molecule is positioned at the apical position. In the crystal, the complex molecule and the two crystallographically independent non-coordinating water molecules are linked into a supramolecular layer structure parallel to theabplaneviaO—H...O and N—H...O hydrogen bonds.

scholarly journals Crystal structure and Hirshfeld surface analysis of aquabis(nicotinamide-κN1)bis(2,4,6-trimethylbenzoato-κO)zinc

2017 ◽  
Vol 73 (9) ◽  
pp. 1348-1352 ◽  
Author(s):  
Tuncer Hökelek ◽  
Gülçin Şefiye Aşkın ◽  
Safiye Özkaya ◽  
Hacali Necefoğlu
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Rotation Axis ◽  
Complex Molecule ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Trigonal Bipyramidal ◽  
Distorted Trigonal Bipyramidal Coordination ◽  
Distorted Trigonal Bipyramidal

The asymmetric unit of the title complex, [Zn(C10H11O2)2(C6H6N2O)2(H2O)], contains one half of the complex molecule, and the ZnIIcation and the water O atom lie on a twofold rotation axis. The ZnIIcation is coordinated by two carboxylate O atoms of the two symmetry-related 2,4,6-trimethylbenzoate (TMB) anions and by the water O atom at distances of 2.0311 (16) and 2.076 (2) Å to form a slightly distorted trigonal–planar arrangement, while the distorted trigonal–bipyramidal coordination sphere is completed by the two pyridine N atoms of the two symmetry-related monodentate nicotinamide (NA) ligands at distances of 2.2066 (19) Å in the axial positions. In the crystal, molecules are linkedviaintermolecular N—H...O and O—H...O hydrogen bonds withR22(12),R33(10) andR33(16) ring motifs, forming a double-column structure running along thec-axis direction. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (58.4%), H...C/C...H (20.3%) and H...O/O...H (18.3%) interactions.

scholarly journals Bis(4-methoxychalcone 4-ethylthiosemicarbazonato-κ2 N 1,S)zinc(II): crystal structure and Hirshfeld surface analysis

2018 ◽  
Vol 74 (2) ◽  
pp. 151-157
Author(s):  
Ming Yueh Tan ◽  
Karen A. Crouse ◽  
Thahira B. S. A. Ravoof ◽  
Mukesh M. Jotani ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Chelate Ring ◽  
Hirshfeld Surface ◽  
Title Complex ◽  
Hirshfeld Surface Analysis ◽  
Imine Bond ◽  
Chelate Rings

The title ZnII complex, [Zn(C19H20N3OS)2] {systematic name: bis[(N-ethyl-N′-{(Z)-[(2E)-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-ylidene]amino}carbamimidoyl)sulfanido]zinc(II)}, features a tetrahedrally coordinated ZnII ion within an N2S2 donor set provided by two N,S-chelating thiosemicarbazone anions. The resulting five-membered Zn,C,N2,S chelate rings adopt different conformations, i.e. almost planar and an envelope with the Zn atom being the flap atom. The configuration about the imine bond within the chelate ring is Z but those about the exocyclic imine and ethylene bonds are E. In the crystal, supramolecular [100] chains mediated by thioamide-N—H...S(thione) hydrogen bonds and eight-membered thioamide {...HNCS}2 synthons are observed. A range of interactions, including C—H...O, C—H...π, C—H...π(chelate ring) and π(methoxybenzene)—π(chelate ring) consolidate the packing. The Hirshfeld surface analysis performed on the title complex also indicates the influence of the interactions involving the chelate rings upon the packing along with the more conventional contacts.

scholarly journals Crystal structure and Hirshfeld surface analysis of ((S,S)-2,2′-{[(1,2-diphenylethane-1,2-diyl)bis[(azaniumylylidene)methanylylidene]}bis(6-methoxyphenolato))trinitratosamarium(III)

2021 ◽  
Vol 77 (5) ◽  
pp. 579-582
Author(s):  
Yuta Okumura ◽  
Yuji Takiguchi ◽  
Daisuke Nakane ◽  
Takashiro Akitsu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Title Complex ◽  
Hirshfeld Surface Analysis

In the title complex, [Sm(NO3)3(C30H28N2O4)], the Sm atom is surrounded by ten O atoms. The (S,S)-2,2′-{[(1,2-diphenylethane-1,2-diyl)bis[(azaniumylylidene)methanylylidene]}bis(6-methoxyphenolate) ligand, obtained from o-vanillin and (1S,2S)-(−)-1,2-diphenylethylenediamine, exhibits a slightly distorted planar arrangement of the four coordinated O atoms. In the crystal, the complex shows intramolecular N—H...O hydrogen bonds and weak intermolecular C—H...O hydrogen bonds. The Hirshfeld surface analysis indicates that the most important contributions to the packing are from H...H (33.5%), O...H (34.1%) and C...H (21.7%) contacts.

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