scholarly journals A New Decavanadate with Organic Cation: Synthesis, Crystal Structure, and Hirshfeld Surface Analysis

2021 ◽  
Vol 2021 ◽  
pp. 1-8
Author(s):  
Rawia Nasri ◽  
Regaya Ksiksi ◽  
Mohsen Graia ◽  
Mohamed Faouzi Zid
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Room Temperature ◽  
Organic Cation ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
X Ray

A new 2,6-bis aminomethyl piperidine decavanadate hydrate, (C7N3H20)2V10O28.4.21H2O, was synthesized by slow evaporation of a solution at room temperature. The molecular structure was investigated by single-crystal X-ray diffraction. In the crystal structure, the layers of decavanadate groups, organic cations, and water molecules are arranged parallel to the (010) plane. Also, the prepared compound has been analysed by FTIR spectroscopy and scanning electron microscopy (SEM). The crystal structure of the title compound is stabilized by hydrogen bonds and van der Waals interactions. The cohesion of the structure is ensured by O-H…O and N-H…O hydrogen bonds. The three-dimensional Hirshfeld surface (3D-HS) and the relative two-dimensional fingerprint plots (2D-FPs) of (C7N3H20)2V10O28.4.21H2O compound revealed that the structure is dominated by O…H/H…O (70.8%) and H…H (18.5%) contacts.

scholarly journals Tetraaquabis(pyridine-3-carbonitrile-κN 1)nickel(II) benzene-1,4-dicarboxylate tetrahydrate

2021 ◽  
Vol 77 (1) ◽  
pp. 14-17
Author(s):  
Monsumi Gogoi ◽  
Birinchi Kumar Das
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Free Water ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
Triclinic Space Group ◽  
Coordination Environment ◽  
X Ray ◽  
Graph Set

A nickel(II) terephthalate complex, viz. [Ni(C6H4N2)2(H2O)4](O2CC6H4CO2)·4H2O, has been synthesized and studied by single-crystal X-ray diffraction. It crystallizes in the triclinic space group P\overline{1}. The crystal structure shows an approximately octahedral coordination environment of the complex with the [Ni(H2O)4(3-NCpy)2]2+ (3-NCpy is pyridine-3-carbonitrile) cation associated with four free water molecules and hydrogen bonded to a terephthalate dianion [graph set R 2 2(8)]. The supramolecular structure of the compound is stabilized by a three-dimensional array of O—H...O and O—H...N hydrogen bonds, along with π–π stacked pyridine-3-carbonitrile rings and C—H...O interactions.

X-ray Diffraction Studies of Solid Solutions of Pentaglycerine-Neopentylglycol

1988 ◽  
Vol 32 ◽  
pp. 609-616 ◽  
Author(s):  
D. Chandra ◽  
C. S. Barrett ◽  
D. K. Benson
Keyword(s):  
Crystal Structure ◽  
Energy Storage ◽  
Hydrogen Bonds ◽  
Solid Solutions ◽  
Room Temperature ◽  
Energy Storage Materials ◽  
Anisotropic Structure ◽  
X Ray Diffraction ◽  
X Ray ◽  
Cubic Structure

AbstractAn array of molecules that is anisotropic in the extreme has been discovered in certain thermal-energy storage materials and is reported here: neopentylglycol (NPG) and NPG-rich solid solutions with pentaglycerine (PG) have a crystal structure, stable at room temperature, that consists of bimolecular chains of molecules that are all unidirectionally aligned throughout a crystal. There are hydrogen bonds between every molecule in one chain and its neighbors in that chain, but none between molecules of one chain and any molecules of the neighboring parallel chains. Thus there are strong intermolecular bonds along each chain and only weaker bonds between the chains. The structure has been determined by using modern single crystal techniques with 529 independent reflections from a crystal of NPG (C5H12O2). The structure is monoclinic with space group P21/c - C2h5. This anisotropic structure transforms to a cubic structure at higher temperatures.

scholarly journals Spectral, Thermal, Crystal Structure, Hirshfeld Surface Analyses and Biological Activities of New Hydrazinium Dipicolinato Copper(II) Tetrahydrate

2019 ◽  
Vol 31 (8) ◽  
pp. 1755-1761
Author(s):  
K. Naresh ◽  
B.N. Sivasankar
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Single Crystal ◽  
Water Clusters ◽  
Hirshfeld Surface ◽  
Water Molecules ◽  
X Ray ◽  
Biological Studies ◽  
Calf Thymus ◽  
Hydrazinium Cation

A new copper complex of pyridine-2,6-dicarboxylate containing hydrazinium cation, formulated as (N2H5)2[Cu(PDC)2]·4H2O (PDC = pyridine-2,6-dicarboxylate) has been synthesized from copper(II) nitrate, hydrazine hydrate and pyridine-2,6-dicarboxylic acid as a single crystal and characterized by elemental analysis and spectroscopic (IR and UV-visible), thermal (TG/DTG), single crystal X-ray diffraction and biological studies. A six-coordinate complex with a distorted octahedral geometry around Cu(II) ion is proposed and confirmed by X-ray single crystal method. The structure reveals that two pyridine-2,6-dicarboxylate species acting as tridentate ligands and hydrazinium cation present as a counter ion along with non-coordinated four water molecules. The structural units of copper(II) is mutually held by the hydrogen bonds and π···π and C–O···π interactions. The copper(II) complex is connected to one another via O–H···O hydrogen bonds, forming water clusters, which plays an important role in the stabilization of the crystal structure. In the water clusters, the water molecules are trapped by the cooperative association of coordination interactions as well as hydrogen bonds. Both cation and anion interactions and crystal from various types of intermolecular contacts and their importance were explored using Hirshfeld surface analysis. This indicates that O···H/H···O interactions are the superior interactions conforming excessive H-bond in the molecular structure. The interaction of copper(II) complex with calf thymus DNA (CT-DNA) was investigated by electronic absorption spectroscopic technique. The electronic evidence strongly shows that the compound interacts with calf thymus through intercalation with a binding constant of Kb = 5.7 × 104 M–1.

A fourfold interpenetrating diamond-like three-dimensional zinc(II) coordination polymer: synthesis, crystal structure and physical properties

2019 ◽  
Vol 75 (5) ◽  
pp. 504-507 ◽  
Author(s):  
Hui-Ru Chen
Keyword(s):  
Crystal Structure ◽  
Room Temperature ◽  
Three Dimensional ◽  
Fluorescence Emission ◽  
Crystal Structure Analysis ◽  
The Novel ◽  
X Ray Diffraction ◽  
Metal Compounds ◽  
X Ray ◽  
Coordination Framework

Excellent fluorescence properties are exhibited by d 10 metal compounds. The novel three-dimensional ZnII coordination framework, poly[[{μ2-bis[4-(2-methyl-1H-imidazol-1-yl)phenyl] ether-κ2 N 3:N 3′}(μ2-furan-2,5-dicarboxylato-κ2 O 2:O 5)zinc(II)] 1.76-hydrate], {[Zn(C6H2O5)(C20H18N4O)]·1.76H2O} n , has been prepared and characterized using IR spectroscopy, elemental analysis and single-crystal X-ray diffraction. The crystal structure analysis revealed that the compound exhibits a novel fourfold interpenetrating diamond-like network. This polymer also displays a strong fluorescence emission in the solid state at room temperature.

A novel dinuclear bismuth(III) coordination compound: bis(μ-pyridine-2,6-dicarboxylato)-κ4O2,N,O6:O6′;κ4O2:O2′,N,O6-bis[(azido-κN)(1,10-phenanthroline-κ2N,N′)bismuth(III)] tetrahydrate

2014 ◽  
Vol 70 (6) ◽  
pp. 562-565 ◽  
Author(s):  
Wei Zhang ◽  
Yu-Quan Feng
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bonds ◽  
Coordination Compound ◽  
Photoelectron Spectroscopy ◽  
Three Dimensional ◽  
Water Molecules ◽  
Stacking Interactions ◽  
Coordination Geometry ◽  
X Ray Diffraction ◽  
X Ray

A novel dinuclear bismuth(III) coordination compound, [Bi2(C7H3NO4)2(N3)2(C12H8N2)2]·4H2O, has been synthesized by an ionothermal method and characterized by elemental analysis, energy-dispersive X-ray spectroscopy, IR, X-ray photoelectron spectroscopy and single-crystal X-ray diffraction. The molecular structure consists of one centrosymmetric dinuclear neutral fragment and four water molecules. Within the dinuclear fragment, each BiIIIcentre is seven-coordinated by three O atoms and four N atoms. The coordination geometry of each BiIIIatom is distorted pentagonal–bipyramidal (BiO3N4), with one azide N atom and one bridging carboxylate O atom located in axial positions. The carboxylate O atoms and water molecules are assembledviaO—H...O hydrogen bonds, resulting in the formation of a three-dimensional supramolecular structure. Two types of π–π stacking interactions are found, with centroid-to-centroid distances of 3.461 (4) and 3.641 (4) Å.

scholarly journals Crystal structure of the DNA sequence d(CGTGAATTCACG)2with DAPI

2017 ◽  
Vol 73 (9) ◽  
pp. 500-504 ◽  
Author(s):  
Hristina I. Sbirkova-Dimitrova ◽  
Boris Shivachev
Keyword(s):  
Crystal Structure ◽  
Crystal Packing ◽  
Minor Groove ◽  
Van Der Waals Interactions ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
Base Pairs ◽  
X Ray ◽  
Dna Molecule ◽  
Dna Fragment

The structure of 4′,6-diamidine-2-phenylindole (DAPI) bound to the synthetic B-DNA oligonucleotide d(CGTGAATTCACG) has been solved in space groupP212121by single-crystal X-ray diffraction at a resolution of 2.2 Å. The structure is nearly isomorphous to that of the previously reported crystal structure of the oligonucleotide d(CGTGAATTCACG) alone. The adjustments in crystal packing between the native DNA molecule and the DNA–DAPI complex are described. DAPI lies in the narrow minor groove near the centre of the B-DNA fragment, positioned over the A–T base pairs. It is bound to the DNA by hydrogen-bonding and van der Waals interactions. Comparison of the two structures (with and without ligand) shows that DAPI inserts into the minor groove, displacing the ordered spine waters. Indeed, as DAPI is hydrophobic it confers this behaviour on the DNA and thus restricts the presence of water molecules.

scholarly journals (NH4)Mg(HSO4)(SO4)(H2O)2 and NaSc(CrO4)2(H2O)2, two crystal structures comprising kröhnkite-type chains, and the temperature-induced phase transition (NH4)Mg(HSO4)(SO4)(H2O)2\rightleftharpoons (NH4)MgH(SO4)2(H2O)2

2021 ◽  
Vol 77 (3) ◽  
pp. 144-151
Author(s):  
Matthias Weil ◽  
Uwe Kolitsch
Keyword(s):  
Crystal Structure ◽  
Phase Transition ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Room Temperature ◽  
Classification Scheme ◽  
Three Dimensional ◽  
Structure Type ◽  
Group Symmetry ◽  
Water Molecules

The crystal structure of the mineral kröhnkite, Na2Cu(SO4)2(H2O)2, contains infinite chains composed of [CuO4(OH2)2] octahedra corner-linked with SO4 tetrahedra. Such or similar tetrahedral–octahedral `kröhnkite-type' chains are present in the crystal structures of numerous compounds with the composition AnM(XO4)2(H2O)2. The title compounds, (NH4)Mg(HSO4)(SO4)(H2O)2, ammonium magnesium hydrogen sulfate sulfate dihydrate, and NaSc(CrO4)2(H2O)2, sodium scandium bis(chromate) dihydrate, are members of the large family with such kröhnkite-type chains. At 100 K, (NH4)Mg(HSO4)(SO4)(H2O)2 has an unprecedented triclinic crystal structure and contains [MgO4(OH2)2] octahedra linked by SO3(OH) and SO4 tetrahedra into chains extending parallel to [\overline{1}10]. Adjacent chains are linked by very strong hydrogen bonds between SO3(OH) and SO4 tetrahedra into layers parallel to (111). Ammonium cations and water molecules connect adjacent layers through hydrogen-bonding interactions of medium-to-weak strength into a three-dimensional network. (NH4)Mg(HSO4)(SO4)(H2O)2 shows a reversible phase transition and crystallizes at room temperature in structure type E in the classification scheme for structures with kröhnkite-type chains, with half of the unit-cell volume for the resulting triclinic cell, and with disordered H atoms of the ammonium tetrahedron and the H atom between two symmetry-related sulfate groups. IR spectroscopic room-temperature data for the latter phase are provided. Monoclinic NaSc(CrO4)2(H2O)2 adopts structure type F1 in the classification scheme for structures with kröhnkite-type chains. Here, [ScO4(OH2)2] octahedra (point group symmetry \overline{1}) are linked by CrO4 tetrahedra into chains parallel to [010]. The Na+ cations (site symmetry 2) have a [6 + 2] coordination and connect adjacent chains into a three-dimensional framework that is consolidated by medium–strong hydrogen bonds involving the water molecules. Quantitative structural comparisons are made between NaSc(CrO4)2(H2O)2 and its isotypic NaM(CrO4)2(H2O)2 (M = Al and Fe) analogues.

Crystal Structures and Thermal Behavior of Alkaline Earth Tricyanomethanides

2008 ◽  
Vol 63 (3) ◽  
pp. 285-288 ◽  
Author(s):  
Karl E. Bessler ◽  
Claudia C. Gatto ◽  
Lincoln L. Romualdo ◽  
Javier A. Ellena ◽  
Maria J. de A. Sales
Keyword(s):  
Crystal Structure ◽  
Coordination Polymer ◽  
Thermal Behavior ◽  
Crystal Structures ◽  
Alkaline Earth ◽  
Three Dimensional ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
Interpenetrating Networks ◽  
X Ray

The alkaline earth tricyanomethanides Mg(tcm)2 · 2H2O, Ca(tcm)2, Sr(tcm)2 ・H2O and Ba(tcm)2 · 2H2O were prepared from aqueous solutions of the respective chlorides and silver tricyanomethanide. Their IR spectra and thermal behavior are described. The crystal structures of Ca(tcm)2 and Ba(tcm)2 · 2H2O were determined by single crystal X-ray diffraction. The structure of Ca(tcm)2 is of the type found for several transition metal tricyanomethanides [1], containing two independent interpenetrating networks. Ba(tcm)2 · 2H2O has a unique crystal structure corresponding to a three-dimensional coordination polymer with nine fold coordinated Ba atoms connected by water molecules and tricyanomethanide anions.

scholarly journals A New 3D Coordination Polymer of Bismuth with Nicotinic AcidN-Oxide

2013 ◽  
Vol 2013 ◽  
pp. 1-5 ◽  
Author(s):  
Farzin Marandi ◽  
Ingo Pantenburg ◽  
Gerd Meyer
Keyword(s):  
Crystal Structure ◽  
Thermal Stability ◽  
Coordination Polymer ◽  
Three Dimensional ◽  
Water Molecules ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
X Ray ◽  
H Nmr ◽  
Thermal Stability Of

The new three-dimensional coordination polymer {[Bi(NNO)2(NO3)]·1.5H2O}n(1, NNO−= nicotinateN-oxide) was synthesized and characterized by elemental analysis, IR and1H-NMR spectroscopy, as well as single-crystal X-ray diffraction analysis.1crystallizes in the monoclinic space group C2/c. The crystal structure consists of a rectangular-shaped grid constructed with NNO linkers. Cavities of a diameter of 7.9–8.3 Å2are filled with disordered water molecules. The thermal stability of the compound was evaluated by thermogravimetric analysis.

scholarly journals Crystal structure and Hirshfeld surface analysis of 4,5-dibromo-2-(4-methoxyphenyl)-2,3,4,4a,5,6,7,7a-octahydro-1H-4,6-epoxy-1H-cyclopenta[c]pyridin-1-one

2021 ◽  
Vol 77 (5) ◽  
pp. 532-536
Author(s):  
Dmitriy F. Mertsalov ◽  
Nataliya S. Surina ◽  
Elena A. Sorokina ◽  
Sevim Türktekin Çelikesir ◽  
Mehmet Akkurt ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Membered Ring ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Double Layers ◽  
Compound C ◽  
Dimensional Network

The molecule of the title compound, C15H15Br2NO3, comprises a fused tricyclic system consisting of two five-membered rings (cyclopentane and tetrahydrofuran) and one six-membered ring (tetrahydropyridinone). Both five-membered rings of the tricyclic system have envelope conformations, and the conformation of the six-membered cycle is intermediate between chair and half-chair. In the crystal, the molecules are linked by C—H...O hydrogen bonds and C—H...π, C—Br...π and C...O interactions into double layers. The layers are connected into a three-dimensional network by van der Waals interactions.

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