scholarly journals Crystal structures of an imidazo[1,5-a]pyridinium-based ligand and its (C13H12N3)2[CdI4] hybrid salt

2019 ◽  
Vol 75 (8) ◽  
pp. 1209-1214 ◽  
Author(s):  
Olga Yu. Vassilyeva ◽  
Elena A. Buvaylo ◽  
Vladimir N. Kokozay ◽  
Brian W. Skelton ◽  
Alexandre N. Sobolev
Keyword(s):  
Close Packing ◽  
Chloride Ions ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Oxidative Condensation ◽  
Inorganic Layer ◽  
One Dimensional ◽  
Aromatic Stacking ◽  
Nitrate Trihydrate ◽  
The One

The monocation product of the oxidative condensation–cyclization between two molecules of pyridine-2-carbaldehyde and one molecule of CH3NH2·HCl in methanol, 2-methyl-3-(pyridin-2-yl)imidazo[1,5-a]pyridinium, was isolated in the presence of metal ions as bis[2-methyl-3-(pyridin-2-yl)imidazo[1,5-a]pyridin-2-ium] tetraiodocadmate, (C13H12N3)2[CdI4], (I), and the mixed chloride/nitrate salt, bis[2-methyl-3-(pyridin-2-yl)imidazo[1,5-a]pyridin-2-ium] 1.5-chloride 0.5-nitrate trihydrate, 2C13H12N3 +·1.5Cl−·0.5NO3 −·3H2O, (II). Hybrid salt (I) crystallizes in the space group P21/n with two [L]2[CdI4] molecules in the asymmetric unit related by pseudosymmetry. In the crystal of (I), layers of organic cations and of tetrahalometallate anions are stacked parallel to the ab plane. Antiparallel L + cations disposed in a herring-bone pattern form π-bonded chains through aromatic stacking. In the inorganic layer, adjacent tetrahedral CdI4 units have no connectivity but demonstrate close packing of iodide anions. In the crystal lattice of (II), the cations are arranged in stacks propagating along the a axis; the one-dimensional hydrogen-bonded polymer built of chloride ions and water molecules runs parallel to a column of stacked cations.

scholarly journals Crystal structure of the one-dimensional coordination polymer formed by the macrocyclic [Ni(cyclam)]2+ cation and the dianion of diphenylsilanediylbis(4-benzoic acid)

2020 ◽  
Vol 76 (6) ◽  
pp. 929-932
Author(s):  
Sergey P. Gavrish ◽  
Sergiu Shova ◽  
Maria Cazacu ◽  
Yaroslaw D. Lampeka
Keyword(s):  
Crystal Structure ◽  
Macrocyclic Ligand ◽  
Three Dimensional ◽  
Polymeric Chain ◽  
Water Molecules ◽  
Supramolecular Network ◽  
Asymmetric Unit ◽  
One Dimensional ◽  
Polymeric Chains ◽  
The One

The asymmetric unit of the title compound, catena-poly[[[(1,4,8,11-tetraazacyclotetradecane-κ4 N 1,N 4,N 8,N 11)nickel(II)]-μ-4,4′-(diphenylsilanediyl)dibenzoato-κ2 O:O′] sesquihydrate], {[Ni(C26H18O4Si)(C10H24N4)]·1.5H2O} n , consists of the halves of the centrosymmetric macrocyclic cation and the C 2-symmetric dicarboxylate dianion and of the water molecule of crystallization. The Ni2+ ion is coordinated by the four secondary N atoms of the macrocyclic ligand characterized by the most energetically favourable trans-III conformation and two mutually trans O atoms of the carboxylate, forming a slightly tetragonally elongated trans-N4O2 octahedron. The crystals are composed of parallel polymeric chains of the macrocyclic cations linked by the anions of the acid running along the [101] direction. Each polymeric chain is bonded to four neighbouring ones via water molecules providing O—H...O hydrogen bonds to the non-coordinated carboxyl O atoms to form a three-dimensional supramolecular network.

One-dimensional CuIIcoordination polymers containingC2h-symmetric 1,1′:4′,1′′-terphenyl-3,3′-dicarboxylate linkers

2015 ◽  
Vol 71 (10) ◽  
pp. 929-935 ◽  
Author(s):  
Hyun-Chul Kim ◽  
Ja-Min Gu ◽  
Seong Huh ◽  
Chul-Hyun Yo ◽  
Youngmee Kim
Keyword(s):  
Coordination Polymers ◽  
Three Dimensional ◽  
Polymer Chains ◽  
Water Molecules ◽  
Binding Modes ◽  
Bridging Ligands ◽  
One Dimensional ◽  
X Ray Crystallography ◽  
Dimensional Network ◽  
The One

Two new one-dimensional CuIIcoordination polymers (CPs) containing theC2h-symmetric terphenyl-based dicarboxylate linker 1,1′:4′,1′′-terphenyl-3,3′-dicarboxylate (3,3′-TPDC), namelycatena-poly[[bis(dimethylamine-κN)copper(II)]-μ-1,1′:4′,1′′-terphenyl-3,3′-dicarboxylato-κ4O,O′:O′′:O′′′] monohydrate], {[Cu(C20H12O4)(C2H7N)2]·H2O}n, (I), andcatena-poly[[aquabis(dimethylamine-κN)copper(II)]-μ-1,1′:4′,1′′-terphenyl-3,3′-dicarboxylato-κ2O3:O3′] monohydrate], {[Cu(C20H12O4)(C2H7N)2(H2O)]·H2O}n, (II), were both obtained from two different methods of preparation: one reaction was performed in the presence of 1,4-diazabicyclo[2.2.2]octane (DABCO) as a potential pillar ligand and the other was carried out in the absence of the DABCO pillar. Both reactions afforded crystals of different colours,i.e.violet plates for (I) and blue needles for (II), both of which were analysed by X-ray crystallography. The 3,3′-TPDC bridging ligands coordinate the CuIIions in asymmetric chelating modes in (I) and in monodenate binding modes in (II), forming one-dimensional chains in each case. Both coordination polymers contain two coordinated dimethylamine ligands in mutuallytranspositions, and there is an additional aqua ligand in (II). The solvent water molecules are involved in hydrogen bonds between the one-dimensional coordination polymer chains, forming a two-dimensional network in (I) and a three-dimensional network in (II).

scholarly journals Crystal structure of a new hybrid compound based on an iodidoplumbate(II) anionic motif

2016 ◽  
Vol 72 (1) ◽  
pp. 56-59 ◽  
Author(s):  
Oualid Mokhnache ◽  
Habib Boughzala
Keyword(s):  
Molar Ratio ◽  
Water Molecules ◽  
Lead Iodide ◽  
Hybrid Compound ◽  
Structure Packing ◽  
Organic C ◽  
One Dimensional ◽  
Hydrogen Bond Interactions ◽  
Inorganic Lead ◽  
The One

Crystals of the one-dimensional organic–inorganic lead iodide-based compoundcatena-poly[bis(piperazine-1,4-diium) [[tetraiodidoplumbate(II)]-μ-iodido] iodide monohydrate], (C4N2H12)2[PbI5]I·H2O, were obtained by slow evaporation at room temperature of a solution containing lead iodide and piperazine in a 1:2 molar ratio. Inorganic lead iodide chains, organic (C4N2H12)2+cations, water molecules of crystallization and isolated I−anions are connected through N—H...·I, N—H...OWand OW—H...I hydrogen-bond interactions. Zigzag chains of corner-sharing [PbI6]4−octahedra with composition [PbI4/1I2/2]3−running parallel to theaaxis are present in the structure packing.

1,1′-Fc(4-C6H4CO2Et)2 and its unusual salt derivative with Z′ = 5, catena-[Na+]2[1,1′-Fc(4-C6H4CO2 −)2]·0.6H2O [1,1′-Fc = (η5-(C5H4)2Fe]

2010 ◽  
Vol 66 (2) ◽  
pp. 196-205 ◽  
Author(s):  
John F. Gallagher ◽  
Steven Alley ◽  
Marianne Brosnan ◽  
Alan J. Lough
Keyword(s):  
Complex Salt ◽  
Base Hydrolysis ◽  
Water Molecules ◽  
Central Layer ◽  
Asymmetric Unit ◽  
Compound I ◽  
Space Group ◽  
One Dimensional ◽  
Triclinic System ◽  
Salt Complex

The neutral diethyl 4,4′-(ferrocene-1,1′-diyl)dibenzoate, Fe[η5-(C5H4)(4-C6H4CO2Et)]2 (I), yields (II) (following base hydrolysis) as the unusual complex salt poly[disodium bis[diethyl 4,4′-(ferrocene-1,1′-diyl)dibenzoate] 0.6-hydrate] or [Na+]2[Fe{η5-(C5H4)-4-C6H4CO_2^-}2]·0.6H2O with Z′ = 5. Compound (I) crystallizes in the triclinic system, space group P\bar 1, with two molecules having similar geometry in the asymmetric unit (Z′ = 2). The salt complex (II) crystallizes in the orthorhombic system, space group Pbca, with the asymmetric unit comprising poly[decasodium pentakis[diethyl 4,4′-(ferrocene-1,1′-diyl)dibenzoate] trihydrate] or [Na+]10[Fe{η5-(C5H4)-4-C6H4CO_2^-}2]5·3H2O. The five independent 1,1′-Fc[(4-C6H4CO2)−]2 dianions stack in an offset ladder (stepped) arrangement with the ten benzoates mutually oriented cisoid towards and bonded to a central layer comprising the ten Na+ ions and three water molecules [1,1′-Fc = η5-(C5H4)2Fe]. The five dianions differ in the cisoid orientations of their pendant benzoate groups, with four having their —C6H4— groups mutually oriented at interplanar angles from 0.6 (3) to 3.2 (3)° (as π...π stacked C6 rings) and interacting principally with Na+ ions. The fifth dianion is distorted and opens up to an unprecedented —C6H4— interplanar angle of 18.6 (3)° through bending of the two 4-C6H4CO2 groups and with several ionic interactions involving the three water molecules (arranged as one-dimensional zigzag chains in the lattice). Overall packing comprises two-dimensional layers of Na+ cations coordinated mainly by the carboxylate O atoms, and one-dimensional water chains. The non-polar Fc(C6H4)2 groups are arranged perpendicular to the layers and mutually interlock through a series of efficient C—H...π stacking contacts in a herringbone fashion to produce an overall segregation of polar and non-polar entities.

scholarly journals fac-Triaqua(2,2′-bipyridine-κ2 N,N′)(nitrato-κO)cobalt(II) chloride

IUCrData ◽  
2018 ◽  
Vol 3 (6) ◽  
Author(s):  
Mouhamadou Birame Diop ◽  
Libasse Diop ◽  
Sylvain Bernès
Keyword(s):  
Complex Cation ◽  
Three Dimensional ◽  
Chloride Ions ◽  
Chloride Anion ◽  
Octahedral Geometry ◽  
Distorted Octahedral Geometry ◽  
Water Molecules ◽  
Nitrate Anion ◽  
Asymmetric Unit ◽  
Distorted Octahedral

The asymmetric unit of the title complex, [Co(NO3)(C10H8N2)(H2O)3]Cl, consists of a chloride anion and a complex cation, which is built on a monodentate nitrate anion, three water molecules and one bidentate 2,2′-bipyridine molecule, coordinated to a CoII cation, in a distorted octahedral geometry. The water molecules are arranged in a facial geometry, and serve as donors for hydrogen bonding. Acceptor sites in the crystal are chloride ions and one O atom of the coordinating nitrate ion. A three-dimensional framework is formed, based on O—H...O and O—H...Cl contacts.

The Different Organization of Water in Zeolite L and Its MOF Mimic

2019 ◽  
Author(s):  
gloria tabacchi ◽  
Ettore Fois
Keyword(s):  
Hydrogen Bonds ◽  
Metal Organic Framework ◽  
Water Molecules ◽  
One Dimensional ◽  
Zeolite L ◽  
High Proton ◽  
Metal Organic ◽  
The One ◽  
The Individual ◽  
Water Hydrogen

Abstract:<div>Confinement of molecules inside one dimensional arrays of channel-shaped cavities has led to an impressive number of technologically interesting materials. However, the interactions governing the properties of the supramolecular aggregates still remain obscure, even in the case of the most common guest molecule: water. Herein, we use computational chemistry methods (#compchem) to study the water organization inside two different channel-type environments: zeolite L – a widely used matrix for inclusion of dye molecules, and ZLMOF – the closest metal-organic-framework mimic of zeolite L. In ZLMOF, the methyl groups of the ligands protrude inside the channels, creating nearly isolated nanocavities. These cavities host well-separated ring-shaped clusters of water molecules, dominated mainly by water-water hydrogen bonds. ZLMOF channels thus provide arrays of „isolated supramolecule“ environments, which might be exploited for the individual confinement of small species with interesting optical or catalytic properties. In contrast, the one dimensional nanochannels of zeolite L contain a continuous supramolecular structure, governed by the water interactions with potassium cations and by water-water hydrogen bonds. Water molecules impart a significant energetic stabilization to both materials, which increases by increasing the water content in ZLMOF, while the opposite trend is observed in zeolite L. The water network in zeolite L contains an intriguing hyper-coordinated structure, where a water molecule is surrounded by 5 strong hydrogen bonds. Such a structure, here described for the first time in zeolites, can be considered as a water pre-dissociation complex and might explain the experimentally detected high proton activity in zeolite L nanochannels. </div>

Ethyl [3-(2-pyridyl)pyrazol-1-yl]acetate monohydrate

2007 ◽  
Vol 63 (3) ◽  
pp. o1380-o1382 ◽  
Author(s):  
Ana C. Coelho ◽  
Isabel S. Gonçalves ◽  
Filipe A. Almeida Paz
Keyword(s):  
Hydrogen Bond ◽  
Organic Molecule ◽  
Organic Molecules ◽  
Water Molecules ◽  
Pyridyl Ring ◽  
Zigzag Chain ◽  
Asymmetric Unit ◽  
Acetate Monohydrate ◽  
One Dimensional ◽  
Compound C

The asymmetric unit of the title compound, C12H13N3O2·H2O, comprises two crystallographically independent organic molecules and two water molecules. There is an O—H...N hydrogen bond between each water molecule and the 2-substituted pyridyl ring of an organic molecule. The water molecules are further engaged in disordered O—H...O hydrogen bonds with each other, leading to the formation of a one-dimensional zigzag chain running parallel to the b axis.

The Na—O bond in sodium fenamate

2019 ◽  
Vol 75 (5) ◽  
pp. 766-774 ◽  
Author(s):  
Marta S. Krawczyk ◽  
Irena Majerz
Keyword(s):  
Noncovalent Interaction ◽  
Sodium Cation ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
Surrounding Water ◽  
Polymeric Structure ◽  
One Dimensional ◽  
X Ray ◽  
The One ◽  
Intramolecular Hydrogen

The one-dimensional polymeric structure of sodium diaquafenamate–water (1/1) was studied by X-ray diffraction. The sodium cation is coordinated to one oxygen atom of the carboxylate group and to four water oxygen atoms. To characterize the Na—O bonds, the quantum theory of atoms in molecules (QTAIM) and noncovalent interaction (NCI) approaches have been used. Both methods confirmed that the Na—O bonds are very weak, comparable with the weak N—H...O intramolecular hydrogen bond. The polymeric structure is stabilized by the interaction of the sodium cation with the surrounding water molecules.

scholarly journals Crystal structure of ethyl (6-hydroxy-1-benzofuran-3-yl)acetate sesquihydrate

2014 ◽  
Vol 70 (12) ◽  
pp. 541-543
Author(s):  
G. Krishnaswamy ◽  
P. A. Suchetan ◽  
S. Sreenivasa ◽  
S. Naveen ◽  
N. K. Lokanath ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Rotation Axis ◽  
Ester Group ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
One Dimensional ◽  
Hydroxy Groups ◽  
Fully Extended Conformation ◽  
Ring Motif

In the title hydrate, C12H12O4·1.5H2O, one of the water molecules in the asymmetric unit is located on a twofold rotation axis. The molecule of the benzofuran derivative is essentially planar (r.m.s. deviation for the non-H atoms = 0.021 Å), with the ester group adopting a fully extended conformation. In the crystal, O—H...O hydrogen bonds between the water molecules and the hydroxy groups generate a centrosymmetricR66(12) ring motif. TheseR66(12) rings are fused, forming a one-dimensional motif extending along thec-axis direction.

The three-dimensional hydrogen-bonded structures in the ammonium and sodium salt hydrates of 4-aminophenylarsonic acid

2014 ◽  
Vol 70 (8) ◽  
pp. 738-741 ◽  
Author(s):  
Graham Smith ◽  
Urs D. Wermuth
Keyword(s):  
Hydrogen Bonding ◽  
Sodium Salt ◽  
Three Dimensional ◽  
Three Dimensions ◽  
Dimensional Structure ◽  
Water Molecules ◽  
One Dimensional ◽  
Arsanilic Acid ◽  
Hydrogen Bonding Interactions ◽  
The One

The structures of two hydrated salts of 4-aminophenylarsonic acid (p-arsanilic acid), namely ammonium 4-aminophenylarsonate monohydrate, NH4+·C6H7AsNO3−·H2O, (I), and the one-dimensional coordination polymercatena-poly[[(4-aminophenylarsonato-κO)diaquasodium]-μ-aqua], [Na(C6H7AsNO3)(H2O)3]n, (II), have been determined. In the structure of the ammonium salt, (I), the ammonium cations, arsonate anions and water molecules interact through inter-species N—H...O and arsonate and water O—H...O hydrogen bonds, giving the common two-dimensional layers lying parallel to (010). These layers are extended into three dimensions through bridging hydrogen-bonding interactions involving thepara-amine group acting both as a donor and an acceptor. In the structure of the sodium salt, (II), the Na+cation is coordinated by five O-atom donors, one from a single monodentate arsonate ligand, two from monodentate water molecules and two from bridging water molecules, giving a very distorted square-pyramidal coordination environment. The water bridges generate one-dimensional chains extending alongcand extensive interchain O—H...O and N—H...O hydrogen-bonding interactions link these chains, giving an overall three-dimensional structure. The two structures reported here are the first reported examples of salts ofp-arsanilic acid.

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