Water plays a dynamical role in a hydrogen-bonded, hexameric supramolecular assembly

2020 ◽  
Vol 22 (11) ◽  
pp. 6167-6175 ◽  
Author(s):  
Ankita Katiyar ◽  
Julia C. Freire Sovierzoski ◽  
Paul B. Calio ◽  
Anthony A. Vartia ◽  
Ward H. Thompson
Keyword(s):  
Supramolecular Assembly ◽  
Water Molecules ◽  
Hydrogen Bonded

Water molecules associated with a hexameric resorcin[4]arene supramolecular assembly exchange on timescales from picoseconds to nanoseconds.

Water plays a diverse role in a hydrogen-bonded, hexameric supramolecular assembly

2019 ◽  
Vol 55 (46) ◽  
pp. 6591-6594 ◽  
Author(s):  
Ankita Katiyar ◽  
Julia C. Freire Sovierzoski ◽  
Paul B. Calio ◽  
Anthony A. Vartia ◽  
Ward H. Thompson
Keyword(s):  
Diffusion Coefficients ◽  
Supramolecular Assembly ◽  
Water Molecules ◽  
P Diffusion ◽  
Hydrogen Bonded

Diffusion coefficients reveal that water molecules are encapsulated within, or attached to the exterior of, a hexameric resorcin[4]arene assembly.

scholarly journals Cyclooctanaminium hydrogen succinate monohydrate

2012 ◽  
Vol 68 (4) ◽  
pp. o1204-o1204 ◽  
Author(s):  
Sanaz Khorasani ◽  
Manuel A. Fernandes
Keyword(s):  
Hydrogen Bonds ◽  
Water Molecule ◽  
Ammonium Cation ◽  
Water Molecules ◽  
Hydrated Salt ◽  
A Chain ◽  
Hydrogen Bonded

In the title hydrated salt, C8H18N+·C4H5O4−·H2O, the cyclooctyl ring of the cation is disordered over two positions in a 0.833 (3):0.167 (3) ratio. The structure contains various O—H.·O and N—H...O interactions, forming a hydrogen-bonded layer of molecules perpendicular to thecaxis. In each layer, the ammonium cation hydrogen bonds to two hydrogen succinate anions and one water molecule. Each hydrogen succinate anion hydrogen bonds to neighbouring anions, forming a chain of molecules along thebaxis. In addition, each hydrogen succinate anion hydrogen bonds to two water molecules and the ammonium cation.

Syntheses and crystal structures of two magnesium–tetrazole compounds in salt and polymeric forms

2015 ◽  
Vol 71 (3) ◽  
pp. 222-228 ◽  
Author(s):  
Mohamed Abdellatif Bensegueni ◽  
Aouatef Cherouana ◽  
Slimane Dahaoui
Keyword(s):  
Alkaline Earth ◽  
Three Dimensional ◽  
Polymer Chains ◽  
Magnesium Ion ◽  
Water Molecules ◽  
Compound I ◽  
Hydrothermal Conditions ◽  
One Dimensional ◽  
Polymeric Chains ◽  
Hydrogen Bonded

Two alkaline earth–tetrazole compounds, namelycatena-poly[[[triaquamagnesium(II)]-μ-5,5′-(azanediyl)ditetrazolato-κ3N1,N1′:N5] hemi{bis[μ-5,5′-(azanediyl)ditetrazolato-κ3N1,N1′:N2]bis[triaquamagnesium(II)]} monohydrate], {[Mg(C2HN9)(H2O)3][Mg2(C2HN9)2(H2O)6]0.5·H2O}n, (I), and bis[5-(pyrazin-2-yl)tetrazolate] hexaaquamagnesium(II), (C5H3N6)[Mg(H2O)6], (II), have been prepared under hydrothermal conditions. Compound (I) is a mixed dimer–polymer based on magnesium ion centres and can be regarded as the first example of a magnesium–tetrazolate polymer in the crystalline form. The structure shows a complex three-dimensional hydrogen-bonded network that involves magnesium–tetrazolate dimers, solvent water molecules and one-dimensional magnesium–tetrazolate polymeric chains. The intrinsic cohesion in the polymer chains is ensured by N—H...N hydrogen bonds, which formR22(7) rings, thus reinforcing the propagation of the polymer chain along theaaxis. The crystal structure of magnesium tetrazole salt (II) reveals a mixed ribbon of hydrogen-bonded rings, of typesR22(7),R22(9) andR24(10), running along thecaxis, which are linked byR24(16) rings, generating a 4,8-cflunet.

scholarly journals Synthesis and crystal structure of a 6-chloronicotinate salt of a one-dimensional cationic nickel(II) coordination polymer with 4,4′-bipyridine

2020 ◽  
Vol 76 (5) ◽  
pp. 599-604
Author(s):  
Nives Politeo ◽  
Mateja Pisačić ◽  
Marijana Đaković ◽  
Vesna Sokol ◽  
Boris-Marko Kukovec
Keyword(s):  
Molecular Structure ◽  
Coordination Polymer ◽  
Three Dimensional ◽  
Polymeric Chain ◽  
Water Molecules ◽  
Sulfate Heptahydrate ◽  
Synthesis And Crystal Structure ◽  
One Dimensional ◽  
Polymeric Chains ◽  
Hydrogen Bonded

A 6-chloronicotinate (6-Clnic) salt of a one-dimensional cationic nickel(II) coordination polymer with 4,4′-bipyridine (4,4′-bpy), namely, catena-poly[[[tetraaquanickel(II)]-μ-4,4′-bipyridine-κ2 N:N′] bis(6-chloronicotinate) tetrahydrate], {[Ni(C10H8N2)(H2O)4](C6H3ClNO2)2·4H2O} n or {[Ni(4,4′-bpy)(H2O)4](6-Clnic)2·4H2O} n , (1), was prepared by the reaction of nickel(II) sulfate heptahydrate, 6-chloronicotinic acid and 4,4′-bipyridine in a mixture of water and ethanol. The molecular structure of 1 comprises a one-dimensional polymeric {[Ni(4,4′-bpy)(H2O)4]2+} n cation, two 6-chloronicotinate anions and four water molecules of crystallization per repeating polymeric unit. The nickel(II) ion in the polymeric cation is octahedrally coordinated by four water molecule O atoms and by two 4,4′-bipyridine N atoms in the trans position. The 4,4′-bipyridine ligands act as bridges and, thus, connect the symmetry-related nickel(II) ions into an infinite one-dimensional polymeric chain extending along the b-axis direction. In the extended structure of 1, the polymeric chains of {[Ni(4,4′-bpy)(H2O)4]2+} n , the 6-chloronicotinate anions and the water molecules of crystallization are assembled into an infinite three-dimensional hydrogen-bonded network via strong O—H...O and O—H...N hydrogen bonds, leading to the formation of the representative hydrogen-bonded ring motifs: tetrameric R 2 4(8) and R 4 4(10) loops, a dimeric R 2 2(8) loop and a pentameric R 4 5(16) loop.

scholarly journals Phase transformations in cucurbituril host-guest complexes

2014 ◽  
Vol 70 (a1) ◽  
pp. C646-C646
Author(s):  
Oksana Danylyuk ◽  
Karolina Kedra-Krolik ◽  
Marta Worzakowska ◽  
Joanna Osypiuk-Tomasik ◽  
Vladimir Fedin
Keyword(s):  
Single Crystal ◽  
Crystal Lattice ◽  
Supramolecular Assembly ◽  
Water Molecules ◽  
Guest Molecules ◽  
X Ray ◽  
Host Guest Complex ◽  
Crystallographic Study ◽  
Partial Dehydration ◽  
Structure Changes

The retention of crystallinity upon desolvation of molecular crystals is not common, as the molecules are rigidly and densely packed in the crystals and the original framework usually collapses once solvent is removed from the structure. However, in rare cases the host framework remains substantially unaffected by solvent (guest) removal yielding structure with open channels or discrete lattice voids that can show permanent porosity. [1] Furthermore, sometimes happens, the desolvation process proceeds as single-crystal to single-crystal transformation resulting in distortion and sliding of the structure, changes in conformation, coordination modes and/or space group. Here we would like to present crystallographic study and thermal analysis on the dehydration process of the crystalline supramolecular complex between macrocyclic host cucurbit[6]uril and dopamine. In the solid state the 1:1 host-guest complex assembles into hexameric tubes with water-filled interior channels. Another set of water channels is created between three neighboring tubes in the crystal lattice. The crystals of such supramolecular assembly are not stable when out from mother solution and immediately start to loose water upon exposure to air. However, despite severe cracking the crystals dried in air maintained their integrity and still gave satisfactory diffraction pattern. The X-ray analysis showed significant decrease in the unit cell volume of the partially dehydrated crystals that corresponds to the liberation of some of the water molecules from the channels. Moreover, the reorganization of dopamine guest molecules has occurred in the crystal lattice as a response to the escape of water molecules from the structure. The partial dehydration and reorganization of the supramolecular framework proceeds via a single-crystal to single-crystal mechanism.

scholarly journals Diosgenin hemihydrate

2012 ◽  
Vol 68 (8) ◽  
pp. o2357-o2357 ◽  
Author(s):  
María-Guadalupe Hernández Linares ◽  
Sylvain Bernès ◽  
Marcos Flores-Alamo ◽  
Gabriel Guerrero-Luna ◽  
Anselmo A. Martínez-Gallegos
Keyword(s):  
Crystal Structure ◽  
Water Molecule ◽  
Dimethyl Sulfoxide ◽  
Starting Material ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Acta Cryst ◽  
X Ray ◽  
Hydroxy Groups ◽  
Hydrogen Bonded

Diosgenin [or (22R,25R)-spirost-5-en-3β-ol] is the starting material of the Marker degradation, a cheap semi-synthesis of progesterone, which has been designated as an International Historic Chemical Landmark. Thus far, a single X-ray structure for diosgenin is known, namely its dimethyl sulfoxide solvate [Zhanget al.(2005).Acta Cryst.E61, o2324–o2325]. We have now determined the structure of the hemihydrate, C27H42O3·0.5H2O. The asymmetric unit contains two diosgenin molecules, with quite similar conformations, and one water molecule. Hydroxy groups in steroids and water molecules form O—H...O hydrogen-bondedR54(10) ring motifs. Fused edge-sharingR(10) rings form a backbone oriented along [100], which aggregates the diosgenin molecules in the crystal structure.

2,2′-[m-Phenylenebis(methyleneimino)]dipyridinium dichloridobis(4-formylbenzoato-κ2 O,O′)cadmate(II) dihydrate

2007 ◽  
Vol 63 (11) ◽  
pp. m2834-m2834
Author(s):  
Zhao-Peng Deng ◽  
Shan Gao ◽  
Li-Hua Huo ◽  
Hui Zhao
Keyword(s):  
Rotation Axis ◽  
Chain Structure ◽  
Octahedral Geometry ◽  
Water Molecules ◽  
Carboxylate Group ◽  
Cl Atoms ◽  
Hydrogen Bonded

The CdII atom in the title salt, (C18H20N4)[CdCl2(C8H5O3)2]·2H2O, lies on a twofold rotation axis. It is chelated by the carboxylate group and exists in an octahedral geometry, with the Cl atoms cis to each other. The dication also lies on a twofold rotation axis. The cation and anion interact through one of the uncoordinated water molecules, forming a hydrogen-bonded chain structure that runs along the a axis.

scholarly journals Isotypic MnIIand FeIIbinuclear complexes of the ligand 5,6-bis(pyridin-2-yl)-pyrazine-2,3-dicarboxylic acid

2016 ◽  
Vol 72 (10) ◽  
pp. 1412-1416
Author(s):  
Monserrat Alfonso ◽  
Helen Stoeckli-Evans
Keyword(s):  
Hydrogen Bonds ◽  
Dicarboxylic Acid ◽  
Metal Ion ◽  
Three Dimensional ◽  
Water Molecules ◽  
Inversion Symmetry ◽  
Π Interactions ◽  
Metal Atoms ◽  
Hydrogen Bonded

The title isotypic complexes, bis[μ-5,6-bis(pyridin-2-yl)pyrazine-2,3-dicarboxylato]-κ4N1,O2,N6:O3;κ4O3:N1,O2,N6-bis[diaquamanganese(II)] tetrahydrate, [Mn2(C16H8N4O4)2(H2O)4]·4H2O, (I), and bis[μ-5,6-bis(pyridin-2-yl)pyrazine-2,3-dicarboxylato]-κ4N1,O2,N6:O3;κ4O3:N1,O2,N6-bis[diaquairon(II)] tetrahydrate, [Fe2(C16H8N4O4)2(H2O)4]·4H2O, (II), are, respectively, the manganese(II) and iron(II) complexes of the ligand 5,6-bis(pyridin-2-yl)-pyrazine-2,3-dicarboxylic acid. The complete molecule of each complex is generated by inversion symmetry. Each metal ion is coordinated by a pyrazine N atom, a pyridine N atom, two carboxylate O atoms, one of which is bridging, and two water O atoms. The metal atoms haveMN2O4coordination geometries and the complexes have a cage-like structure. In the crystals of both compounds, the complexes are linked by O—H...O and O—H...N hydrogen bonds involving the coordinating water molecules, forming chains along [100]. These chains are linked by O—H...O hydrogen bonds involving the non-coordinating water molecules, forming layers parallel to (011). The layers are linked by pairs of C—H...O hydrogen bonds and offset π–π interactions, so forming a hydrogen-bonded three-dimensional framework.

scholarly journals Rigidly hydrogen-bonded water molecules facilitate proton transfer in photosystem II

2020 ◽  
Vol 22 (28) ◽  
pp. 15831-15841
Author(s):  
Naoki Sakashita ◽  
Hiroshi Ishikita ◽  
Keisuke Saito
Keyword(s):  
Photosystem Ii ◽  
Proton Transfer ◽  
Water Molecules ◽  
Hydrogen Bonded

In the channel of photosystem II, rigidly hydrogen-bonded water molecules facilitate the Grotthuss-like proton transfer, whereas flexible water molecules prevent proton transfer in the channel of aquaporin.

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