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.

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 Crystal structure of the new hybrid material bis(1,4-diazoniabicyclo[2.2.2]octane) di-μ-chlorido-bis[tetrachloridobismuthate(III)] dihydrate

2015 ◽  
Vol 71 (11) ◽  
pp. 1384-1387
Author(s):  
Marwen Chouri ◽  
Habib Boughzala
Keyword(s):  
Crystal Structure ◽  
Aqueous Solution ◽  
Hydrogen Bonds ◽  
Room Temperature ◽  
Molar Ratio ◽  
Water Molecules ◽  
Site Symmetry ◽  
Two Dimensional ◽  
Slow Evaporation ◽  
Solution Ph

The title compound bis(1,4-diazoniabicyclo[2.2.2]octane) di-μ-chlorido-bis[tetrachloridobismuthate(III)] dihydrate, (C6H14N2)2[Bi2Cl10]·2H2O, was obtained by slow evaporation at room temperature of a hydrochloric aqueous solution (pH = 1) containing bismuth(III) nitrate and 1,4-diazabicyclo[2.2.2]octane (DABCO) in a 1:2 molar ratio. The structure displays a two-dimensional arrangement parallel to (100) of isolated [Bi2Cl10]4−bioctahedra (site symmetry -1) separated by layers of organic 1,4-diazoniabicyclo[2.2.2]octane dications [(DABCOH2)2+] and water molecules. O—H...Cl, N—H...O and N—H...Cl hydrogen bonds lead to additional cohesion of the structure.

scholarly journals Crystal structure of poly[diaquabis(μ5-benzene-1,3-dicarboxylato)(N,N-dimethylformamide)cadmium(II)disodium(I)]

2017 ◽  
Vol 73 (11) ◽  
pp. 1599-1602 ◽  
Author(s):  
Matimon Sangsawang ◽  
Kittipong Chainok ◽  
Nanthawat Wannarit
Keyword(s):  
Crystal Structure ◽  
Coordination Polymer ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Carboxylate Groups ◽  
Benzene Rings ◽  
Coordinated Water ◽  
Coordinate Geometry

The title compound, [CdNa2(C8H4O4)2(C3H7NO)(H2O)2]nor [CdNa2(1,3-bdc)2(DMF)(H2O)2]n, is a new CdII–NaIheterobimetallic coordination polymer. The asymmetric unit consists of one CdIIatom, two NaIatoms, two 1,3-bdc ligands, two coordinated water molecules and one coordinated DMF molecule. The CdIIatom exhibits a seven-coordinate geometry, while the NaIatoms can be considered to be pentacoordinate. The metal ions and their symmetry-related equivalents are connectedviachelating–bridging carboxylate groups of the 1,3-bdc ligands to generate a three-dimensional framework. In the crystal, there are classical O—H...O hydrogen bonds involving the coordinated water molecules and the 1,3-bdc carboxylate groups and π–π stacking between the benzene rings of the 1,3-bdc ligands present within the frameworks.

scholarly journals Crystal structure ofcatena-poly[[[tetraaquairon(II)]-trans-μ-1,2-bis(pyridin-4-yl)ethene-κ2N:N′] bis(p-toluenesulfonate) methanol disolvate]

2017 ◽  
Vol 73 (12) ◽  
pp. 1977-1980
Author(s):  
Volodymyr M. Hiiuk ◽  
Diana D. Barakhty ◽  
Sergiu Shova ◽  
Ruslan A. Polunin ◽  
Il'ya A. Gural'skiy
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Distorted Octahedral Geometry ◽  
Water Molecules ◽  
Supramolecular Network ◽  
Polymeric Complex ◽  
Distorted Octahedral ◽  
Polymeric Chains ◽  
Coordinated Water

In the title polymeric complex, {[Fe(C12H10N2)2(H2O)4](CH3C6H4SO3)2·2CH3OH}n, the FeIIcation, located on an inversion centre, is coordinated by four water molecules in the equatorial positions and two 1,2-bis(pyridin-4-yl)ethene molecules in the axial positions. This results in a distorted octahedral geometry for the [N2O4] coordination polyhedron. The 1,2-bis(pyridin-4-yl)ethene molecules bridge the FeIIcations, forming polymeric chains running along thea-axis direction. Stabilization of the crystal structure is provided by O—H...O hydrogen bonds; these are formed by coordinated water molecules as donors towards the O atoms of the methanol molecules and tosylate anions as acceptors of protons, leading to the formation of a three-dimensional supramolecular network. Weak C—H...O hydrogen bonds are also observed in the crystal.

scholarly journals Crystal structure and hydrogen bonding in the water-stabilized proton-transfer salt brucinium 4-aminophenylarsonate tetrahydrate

2016 ◽  
Vol 72 (5) ◽  
pp. 751-755 ◽  
Author(s):  
Graham Smith ◽  
Urs D. Wermuth
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Proton Transfer ◽  
Network Structure ◽  
Three Dimensional ◽  
Water Molecules ◽  
Arsanilic Acid ◽  
Dimensional Network

In the structure of the brucinium salt of 4-aminophenylarsonic acid (p-arsanilic acid), systematically 2,3-dimethoxy-10-oxostrychnidinium 4-aminophenylarsonate tetrahydrate, (C23H27N2O4)[As(C6H7N)O2(OH)]·4H2O, the brucinium cations form the characteristic undulating and overlapping head-to-tail layered brucine substructures packed along [010]. The arsanilate anions and the water molecules of solvation are accommodated between the layers and are linked to them through a primary cation N—H...O(anion) hydrogen bond, as well as through water O—H...O hydrogen bonds to brucinium and arsanilate ions as well as bridging water O-atom acceptors, giving an overall three-dimensional network structure.

Crystal Structures of Piperazinium Tetrabromocadmate(II)-Monohydrate [C4H12N2]CdBr4 · H2O, PiperaziniumTetraiodocadmate(II) [C4H12N2]CdI4, and Bis(trimethylsulphonium) Tetrabromocadmate(II) [(CH3)3S]2CdBr4

2002 ◽  
Vol 57 (5) ◽  
pp. 503-508 ◽  
Author(s):  
Hideta Ishihara ◽  
Keizo Horiuchi ◽  
Thorsten M. Gesing ◽  
Shi-qi Dou ◽  
J.-Christian Buhl ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Crystal Structures ◽  
Room Temperature ◽  
Water Molecules ◽  
Temperature Phase

Piperazinium tetrabromocadmate(II)-monohydrate, [C4H12N2]CdBr4 · H2O (1) crystallizes with isolated [CdBr4]2- anions, piperazinium cations, and water molecules (monoclinic, P21/c, Z = 4, a = 698.7(1), b = 1348.6(3), and c = 1432.4(3) pm, β = 92.97(3)˚ at 293 K). The crystal structure of 1 is almost the same as that reported in Inorg. Chim. Acta 187, 141 (1991). The crystal of piperazinium tetraiodocadmate(II), [C4H14N2]CdI4 (2) consists of isolated [CdI4]2- anions and piperazinium cations (orthorhombic,P212121, Z=4, a = 903.2(5), b = 1226.3(6), and c = 1307.9(7) pm at 293 K). The room temperature phase of bis(trimethylsulphonium) tetrabromocadmate( II), [(CH3)3S]2CdBr4 (3) has isolated [CdBr4]2- anions and trimethylsulphonium cations (orthorhombic, P212121, Z = 4, a = 911.3(1), b = 1329.2(2), and c = 1454.7(2) pm at 293 K).

Supramolecular [Na(15-crown-5)]+ cations anchored to face sharing octahedral lead bromide chains featuring a rotor in a one-dimensional perovskite with a reversible isostructural phase transition near room temperature

CrystEngComm ◽  
2021 ◽  
Author(s):  
Guo-Jun Yuan ◽  
Hong Zhou ◽  
Li Li ◽  
Hong Chen ◽  
Xiaoming Ren
Keyword(s):  
Crystal Structure ◽  
Phase Transition ◽  
Crystal Structures ◽  
Crystal Engineering ◽  
Room Temperature ◽  
One Dimensional ◽  
Lead Bromide ◽  
Engineering Study ◽  
Isostructural Phase Transition

Crystal engineering study aims at a better understanding of the correlation between the components and crystal structures, so that the desired crystal structure and functionality will be acquired. In this...

scholarly journals Crystal structure of bis(acetato-κ2 O,O′)diaqua[1-(pyridin-2-ylmethylidene-κN)-2-(pyridin-2-yl-κN)hydrazine-κN 1]terbium(III) nitrate monohydrate

2017 ◽  
Vol 73 (8) ◽  
pp. 1121-1124 ◽  
Author(s):  
NDiaye Mbossé Gueye ◽  
Dieng Moussa ◽  
Elhadj Ibrahima Thiam ◽  
Aliou Hamady Barry ◽  
Mohamed Gaye ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Water Molecules ◽  
Coordination Environment ◽  
Bond Lengths ◽  
Nitrate Anions ◽  
Trigonal Prismatic

In the title compound, [Tb(C2H3O2)2(C11H10N4)(H2O)2]NO3·H2O, the Tb3+ ion is nine-coordinated in a distorted tricapped trigonal-prismatic geometry by the three N atoms of the tridentate 1-(pyridin-2-ylmethylidene)-2-(pyridin-2-yl)hydrazine ligand, four carboxylate O atoms of two chelating acetate groups and two O atoms of the coordinating water molecules. The organic hydrazine ligand is disordered over two orientations with a refined occupancy ratio of 0.52 (3):0.48 (3). All bond lengths in the coordination environment of the Tb3+ ion are slightly larger than those observed in the isostructural Y3+ and Er3+ complexes. In the crystal, the complex cations are linked by pairs of O—H...O hydrogen bonds into dimers. These dimers, nitrate anions and non-coordinating water molecules are joined by O—H...O and N—H...O hydrogen bonds into a three-dimensional structure.

scholarly journals Crystal structure of 8-hydroxyquinoline: a new monoclinic polymorph

2014 ◽  
Vol 70 (9) ◽  
pp. o924-o925 ◽  
Author(s):  
Raúl Castañeda ◽  
Sofia A. Antal ◽  
Sergiu Draguta ◽  
Tatiana V. Timofeeva ◽  
Victor N. Khrustalev
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Room Temperature ◽  
Three Dimensional ◽  
Solvent Mixture ◽  
Acta Cryst ◽  
Space Group ◽  
Compound C ◽  
Centrosymmetric Dimers

In an attempt to grow 8-hydroxyquinoline–acetaminophen co-crystals from equimolar amounts of conformers in a chloroform–ethanol solvent mixture at room temperature, the title compound, C9H7NO, was obtained. The molecule is planar, with the hydroxy H atom forming an intramolecular O—H...N hydrogen bond. In the crystal, molecules form centrosymmetric dimersviatwo O—H...N hydrogen bonds. Thus, the hydroxy H atoms are involved in bifurcated O—H...N hydrogen bonds, leading to the formation of a central planar four-membered N2H2ring. The dimers are bound by intermolecular π–π stacking [the shortest C...C distance is 3.2997 (17) Å] and C—H...π interactions into a three-dimensional framework. The crystal grown represents a new monoclinic polymorph in the space groupP21/n. The molecular structure of the present monoclinic polymorph is very similar to that of the orthorhombic polymorph (space groupFdd2) studied previously [Roychowdhuryet al.(1978).Acta Cryst.B34, 1047–1048; Banerjee & Saha (1986).Acta Cryst.C42, 1408–1411]. The structures of the two polymorphs are distinguished by the different geometries of the hydrogen-bonded dimers, which in the crystal of the orthorhombic polymorph possess twofold axis symmetry, with the central N2H2ring adopting a butterfly conformation.

scholarly journals Redetermination of the crystal structure of 3,5-dimethylpyrazolium β-octamolybdate tetrahydrate

2015 ◽  
Vol 71 (12) ◽  
pp. m244-m245 ◽  
Author(s):  
Tatiana R. Amarante ◽  
Isabel S. Gonçalves ◽  
Filipe A. Almeida Paz
Keyword(s):  
Crystal Structure ◽  
Room Temperature ◽  
Three Dimensional ◽  
Site Occupancy ◽  
Temperature Data ◽  
Water Molecules ◽  
Compound C ◽  
Metal Atoms ◽  
Anisotropic Displacement Parameters ◽  
Difference Fourier

The title compound, (C5H9N2)4[Mo8O26]·4H2O, was reported previously from a room-temperature data collection from which only the metal atoms could be refined anisotropically [FitzRoyet al.(1989).Inorg. Chim. Acta,157, 187–194]. The current redetermination at 180 (2) K models all the non-H atoms with anisotropic displacement parameters and fully describes the supramolecular N—H...O and O—H...O hydrogen-bonded network connecting the 3,5-dimethylpyrazolium cations, the water molecules of crystallization and the β-octamolybdate anion. All H atoms involved in the three-dimensional hydrogen-bonding network could be located from difference Fourier maps, with the exception of those of one disordered water molecule, firstly seen in this structural report [refined over two distinct locations with site-occupancy factors of 0.65 (2) and 0.35 (2)]. The complete β-octamolybdate anion is generated by a crystallographic inversion centre.

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