Hydrate von Li3VO4: Synthese und Strukturchemie / Hydrates of Li3VO4: Synthesis and Structural Chemistry

2007 ◽  
Vol 62 (10) ◽  
pp. 1235-1245 ◽  
Author(s):  
Simone Schnabel ◽  
Caroline Röhr
Keyword(s):  
Hydrogen Bonds ◽  
Building Blocks ◽  
Water Molecules ◽  
Space Group ◽  
Space Groups ◽  
Monoclinic Form ◽  
Lithium Sulfide ◽  
3D Network ◽  
Coordination Spheres ◽  
A Chain

Stoichiometric hydrates of Li3VO4, the hexahydrate and two polymorphs of the octahydrate, were prepared by evaporation of alkaline aqueous solutions 1 molar in LiOH and 0.5 molar in the metavanadate LiVO3 at r. t. with or without the addition of Lithium sulfide, i. e. at different pH values. Their crystal structures have been determined and refined using single crystal X-ray data; all lithium and hydrogen atom positions were localised and refined without contraints. All three title compounds crystallise in non-centrosymmetric space groups. The water molecules belong to the tetrahedral coordination spheres of the Li cations, i. e. they are embedded as water of coordination exclusively. The tetrahedral orthovanadate(V) anions VO3−4 and the LiO4 tetrahedra are connected via common O corners to form building units which are further held together by strong, nearly linear hydrogen bonds. The hexahydrate Li3VO4 ・ 6H2O (space group R3, a = 962.9(2), c = 869.2(2) pm, Z = 3, R1 = 0.0260) contains isolated orthovanadate(V) anions VO3−4 surrounded by a 3D network of cornersharing Li(H2O)4 tetrahedra forming rings of three, seven and eight units. The water molecules are ‘isolated’ in the sense that no hydrogen bonds are formed between water molecules. The octahydrate is dimorphous: The triclinic polymorph of Li3VO4 ・ 8H2O (space group P1, a = 592.6(2), b = 651.3(2), c = 730.2(4) pm, α = 89.09(2), β = 89.43(2), γ = 88.968(12)°, Z = 1, R1 = 0.0325) contains two types of chains of tetrahedra: One consists of corner-sharing Li(H2O)4 tetrahedra only, the second one is formed by alternating LiO4 and VO4 tetrahedra, also sharing oxygen corners. Only one water molecule is ‘isolated’, the other seven form a branched fragment of a chain with hydrogen bonds between them. In the monoclinic form of Li3VO4・8H2O (space group Pc, a = 732.6(1), b = 653.7(1), c = 1292.9(3) pm, β = 112.21(1)°, Z = 2, R1 = 0.0289) a fragment of a chain of three LiO4 tetrahedra, two of which share a common edge, and one VO4 tetrahedron represent the formular unit. These building blocks are connected via hydrogen bonds formed by three ‘isolated’ water molecules and a chain fragment of five connected water molecules.

Kristallstruktur des „supramolekularen“ Komplexes [K(Benzo-18-krone-6)][Zn(CN)3]*H2O mit einem polymeren kettenförmigen Tricyanozincat-Anion / Crystal Structure of the “Supramolecular” Complex [K(benzo-18-crown-6)][Zn(CN)3] •H2O with a Polymeric Tricyano Zincate Anion with Chain Structure

1999 ◽  
Vol 54 (6) ◽  
pp. 747-750 ◽  
Author(s):  
Joachim Pickardt ◽  
Pirka Wischlinski
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Chain Structure ◽  
Supramolecular Complex ◽  
Potassium Ion ◽  
Water Molecules ◽  
Cyanide Ion ◽  
Triclinic Space Group ◽  
Space Group ◽  
Coordination Spheres

Crystals o f the complex [K (benzo-18-crown-6][Zn(CN)3] H2O were obtained from a solution o f Zn(CN)2, KCN, and benzo-18-crown-6 in water/methanol. The compound crystallizes in the triclinic space group PI (no. 2),: Z = 2, a = 818,6(5), b = 1236,7(8), c = 1359,6(6) pm, a = 67,02(4), β = 87,38(4), 7 = 75,46(5). Each Zn atom is bonded to one bridging cyanide ion to give chains -Zn(CN)Zn -, and to two terminal CN groups. The N atom of one of the terminal CN groups interacts with a potassium ion o f the [K (benzo-18-crown-6)]+ unit. The coordination spheres of the K ions are completed by water molecules, which in turn form hydrogen bonds to N atoms of terminal CN groups of neighbouring chains, whereby puckered sheets are formed

scholarly journals Crystal structure ofrac-(3aR,4S,5aR,6S,9R,10aS,10bR)-3a,5a,9-trimethyltetradecahydro-6,9-epoxycyclohepta[e]inden-4-ol monohydrate

2015 ◽  
Vol 71 (9) ◽  
pp. o690-o691 ◽  
Author(s):  
Andreas Schäfer ◽  
Christopher Golz ◽  
Hans Preut ◽  
Carsten Strohmann ◽  
Martin Hiersemann
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Organic Molecules ◽  
Membered Ring ◽  
Methyl Groups ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Relative Configuration ◽  
Space Groups ◽  
A Chain

The title hydrate, C17H28O2·H2O, was synthesized in order to determine the relative configuration of the tetracyclic framework. The fused 5,6,7-tricarbocyclic core exhibits an entirecis-annulation, featuring a 1,4-cis-relation of the angular methyl groups in the six-membered ring. The oxa bridge of the epoxycycloheptane moiety is oriented towards the concave face of the boat-shaped molecule, whereas the angular methyl groups are directed towards the convex face. The asymmetric unit of the crystal contains two nearly identical formula units, which are relatedviaa pseudo-centre of symmetry. The structure could be solved in the space groupsI-4 andI41/a. The refinement in the acentric space group, however, gave significantly better results and these are used in this paper. O—H...O hydrogen bonds are observed between the organic molecules, between the organic molecules and the water molecules, and between the water molecules, forming a chain along thec-axis direction.

Hydrogen-bonded assembly in six closely related pyrazolo[3,4-b]pyridine derivatives; a simple chain, three types of chains of rings and a complex sheet structure

2011 ◽  
Vol 68 (1) ◽  
pp. o12-o18 ◽  
Author(s):  
Jairo Quiroga ◽  
Yurina Díaz ◽  
Justo Cobo ◽  
Christopher Glidewell
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Pyridine Derivatives ◽  
Space Group ◽  
Space Groups ◽  
Sheet Structure ◽  
Unit Cells ◽  
Simple Chain ◽  
A Chain ◽  
Hydrogen Bonded

Six closely related pyrazolo[3,4-b]pyridine derivatives, namely 6-chloro-3-methyl-1,4-diphenylpyrazolo[3,4-b]pyridine-5-carbaldehyde, C20H14ClN3O, (I), 6-chloro-3-methyl-4-(4-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridine-5-carbaldehyde, C21H16ClN3O, (II), 6-chloro-4-(4-chlorophenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carbaldehyde, C20H13Cl2N3O, (III), 4-(4-bromophenyl)-6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carbaldehyde, C20H13BrClN3O, (IV), 6-chloro-4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carbaldehyde, C21H16ClN3O2, (V), and 6-chloro-3-methyl-4-(4-nitrophenyl)-1-phenylpyrazolo[3,4-b]pyridine-5-carbaldehyde, C20H13ClN4O3, (VI), which differ only in the identity of a single small substituent on one of the aryl rings, crystallize in four different space groups spanning three crystal systems. The molecules of (I) are linked into a chain of rings by a combination of C—H...N and C—H...π(arene) hydrogen bonds; those of (II), (IV) and (V), which all crystallize in the space groupP\overline{1}, are each linked by two independent C—H...O hydrogen bonds to form chains of edge-fused rings running in different directions through the three unit cells; the molecules of (III) are linked into complex sheets by a combination of two C—H...O hydrogen bonds and one C—H...π(arene) hydrogen bond; finally, the molecules of (VI) are linked by a single C—H...O hydrogen bond to form a simple chain.

The effect of partial methylation of the glycine amino group on crystal structure inN,N-dimethylglycine and its hemihydrate

2012 ◽  
Vol 68 (8) ◽  
pp. o283-o287 ◽  
Author(s):  
Vasily S. Minkov ◽  
Elena V. Boldyreva
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Water Molecules ◽  
Amino Group ◽  
Asymmetric Unit ◽  
Partial Methylation ◽  
Space Groups ◽  
Carboxylate Groups ◽  
Anhydrous Compound ◽  
Additional Hydrogen

N,N-Dimethylglycine, C4H9NO2, and its hemihydrate, C4H9NO2·0.5H2O, are discussed in order to follow the effect of the methylation of the glycine amino group (and thus its ability to form several hydrogen bonds) on crystal structure, in particular on the possibility of the formation of hydrogen-bonded `head-to-tail' chains, which are typical for the crystal structures of amino acids and essential for considering amino acid crystals as mimics of peptide chains. Both compounds crystallize in centrosymmetric space groups (PbcaandC2/c, respectively) and have twoN,N-dimethylglycine zwitterions in the asymmetric unit. In the anhydrous compound, there are no head-to-tail chains but the zwitterions formR44(20) ring motifs, which are not bonded to each other by any hydrogen bonds. In contrast, in the crystal structure ofN,N-dimethylglycinium hemihydrate, the zwitterions are linked to each other by N—H...O hydrogen bonds into infiniteC22(10) head-to-tail chains, while the water molecules outside the chains provide additional hydrogen bonds to the carboxylate groups.

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.

scholarly journals Crystal structures of {[Cu(Lpn)2][Fe(CN)5(NO)]·H2O}nand {[Cu(Lpn)2]3[Cr(CN)6]2·5H2O}n[where Lpn = (R)-propane-1,2-diamine]: two heterometallic chiral cyanide-bridged coordination polymers

2015 ◽  
Vol 71 (4) ◽  
pp. 392-397
Author(s):  
Olha Sereda ◽  
Helen Stoeckli-Evans
Keyword(s):  
Hydrogen Bonds ◽  
Coordination Polymers ◽  
Three Dimensional ◽  
Water Molecules ◽  
Two Dimensional ◽  
Asymmetric Unit ◽  
Compound I ◽  
Distorted Octahedral ◽  
Coordination Spheres ◽  
Compound Ii

The title compounds,catena-poly[[[bis[(R)-propane-1,2-diamine-κ2N,N′]copper(II)]-μ-cyanido-κ2N:C-[tris(cyanido-κC)(nitroso-κN)iron(III)]-μ-cyanido-κ2C:N] monohydrate], {[Cu(Lpn)2][Fe(CN)5(NO)]·H2O}n, (I), and poly[[hexa-μ-cyanido-κ12C:N-hexacyanido-κ6C-hexakis[(R)-propane-1,2-diamine-κ2N,N′]dichromium(III)tricopper(II)] pentahydrate], {[Cu(Lpn)2]3[Cr(CN)6]2·5H2O}n, (II) [where Lpn = (R)-propane-1,2-diamine, C3H10N2], are new chiral cyanide-bridged bimetallic coordination polymers. The asymmetric unit of compound (I) is composed of two independent cation–anion units of {[Cu(Lpn)2][Fe(CN)5)(NO)]} and two water molecules. The FeIIIatoms have distorted octahedral geometries, while the CuIIatoms can be considered to be pentacoordinate. In the crystal, however, the units align to form zigzag cyanide-bridged chains propagating along [101]. Hence, the CuIIatoms have distorted octahedral coordination spheres with extremely long semicoordination Cu—N(cyanido) bridging bonds. The chains are linked by O—H...N and N—H...N hydrogen bonds, forming two-dimensional networks parallel to (010), and the networks are linkedviaN—H...O and N—H...N hydrogen bonds, forming a three-dimensional framework. Compound (II) is a two-dimensional cyanide-bridged coordination polymer. The asymmetric unit is composed of two chiral {[Cu(Lpn)2][Cr(CN)6]}−anions bridged by a chiral [Cu(Lpn)2]2+cation and five water molecules of crystallization. Both the CrIIIatoms and the central CuIIatom have distorted octahedral geometries. The coordination spheres of the outer CuIIatoms of the asymmetric unit can be considered to be pentacoordinate. In the crystal, these units are bridged by long semicoordination Cu—N(cyanide) bridging bonds forming a two-dimensional network, hence these CuIIatoms now have distorted octahedral geometries. The networks, which lie parallel to (10-1), are linkedviaO—H...O, O—H...N, N—H...O and N—H...N hydrogen bonds involving all five non-coordinating water molecules, the cyanide N atoms and the NH2groups of the Lpn ligands, forming a three-dimensional framework.

Iodo-nitroarenesulfonamides: interplay of hard and soft hydrogen bonds, I...O interactions and aromatic π...π stacking interactions

2001 ◽  
Vol 58 (1) ◽  
pp. 94-108 ◽  
Author(s):  
Craig J. Kelly ◽  
Janet M. S. Skakle ◽  
James L. Wardell ◽  
Solange M. S. V. Wardell ◽  
John N. Low ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Space Group ◽  
Rotation Axes ◽  
Π Stacking ◽  
Structural Database ◽  
A Chain

Molecules of N-(4′-iodophenylsulfonyl)-4-nitroaniline, 4-O2NC6H4NHSO2C6H4I-4′ (1), are linked by three-centre I...O2N interactions into chains and these chains are linked into a three-dimensional framework by C—H...O hydrogen bonds. In the isomeric N-(4′-nitrophenylsulfonyl)-4-iodoaniline, 4-IC6H4NHSO2C6H4NO2-4′ (2), the chains generated by the I...O2N interactions are again linked into a three-dimensional framework by C—H...O hydrogen bonds. Molecules of N,N-bis(3′-nitrophenylsulfonyl)-4-iodoaniline, 4-IC6H4N(SO2C6H4NO2-3′)2 (3), lie across twofold rotation axes in space group C2/c and they are linked into chains by paired I...O=S interactions: these chains are linked into sheets by a C—H...O hydrogen bond, and the sheets are linked into a three-dimensional framework by aromatic π...π stacking interactions. In N-(4′-iodophenylsulfonyl)-3-nitroaniline, 3-O2NC6H4NHSO2C6H4I-4′ (4), there are R^2_2(8) rings formed by hard N—H...O=S hydrogen bonds and R^2_2(24) rings formed by two-centre I...nitro interactions, which together generate a chain of fused rings: the combination of a C—H...O hydrogen bond and aromatic π...π stacking interactions links the chains into sheets. Molecules of N-(4′-iodophenylsulfonyl)-4-methyl-2-nitroaniline, 4-CH3-2-O2NC6H3NHSO2C6H4I-4′ (5), are linked by N—H...O=S and C—H...O(nitro) hydrogen bonds into a chain containing alternating R^2_2(8) and R^2_2(10) rings, but there are no I...O interactions of either type. There are two molecules in the asymmetric unit of N-(4′-iodophenylsulfonyl)-2-nitroaniline, 2-O2NC6H4NHSO2C6H4I-4′ (6), and the combination of an I...O=S interaction and a hard N—H...O(nitro) hydrogen bond links the two types of molecule to form a cyclic, centrosymmetric four-component aggregate. C—H...O hydrogen bonds link these four-molecule aggregates to form a molecular ladder. Comparisons are made with structures retrieved from the Cambridge Structural Database.

Na6[TeMo6O24]·22 H2O – A Layered Heteropoly Compound with the Chain-Like Polycation {Na3(Η2O)1111}n3n+

1993 ◽  
Vol 48 (4) ◽  
pp. 404-408 ◽  
Author(s):  
Christian Robl ◽  
Mona Frost
Keyword(s):  
Aqueous Solution ◽  
Hydrogen Bonds ◽  
Oxygen Atom ◽  
Single Crystals ◽  
Solution Space ◽  
Heteropoly Compound ◽  
Water Molecules ◽  
Space Group ◽  
The Third ◽  
Bonding Mode

Colourless triclinic single crystals of Na6[TeMo6O24] · 22 H2O were grown from aqueous solution (space group P 1, a = 1030.89(9), b = 1056.7(1), c = 1106.32(9) pm, α = 90.120(7), β = 115.220(6), γ = 105.195(7), Ζ = 1, 295 Κ, 336 parameters, 3181 reflections, Rg = 0.0186). There are three crystallographically independent Na+ cations. Two of them are coordinated octahedrally by water molecules only. The third Na+ cation is bound to five H2O and one oxygen atom (O(4)) belonging to the Anderson-Evans type anion [TeMo6O24]6-. The sodium-centered coordination octahedra are linked by common edges exclusively formed by water molecules to yield chain-like polycations {Na3(H2O)11}n,3n+ which are bound by the Na(1)-O(4) contact to the anions situated on crystallographic centers of inversion forming a layer-like arrangement. Further connections between the polycations and the [TeMo6O24]6- anions are established by hydrogen bonds involving all the oxygen atoms of the anion except O(4) as almost equivalent proton acceptors regardless of their bonding mode to Te or Mo.

scholarly journals Isomers and polymorphs of (E,E)-1,4-bis(nitrophenyl)-2,3-diaza-1,3-butadienes

2006 ◽  
Vol 62 (4) ◽  
pp. 666-675 ◽  
Author(s):  
Christopher Glidewell ◽  
John N. Low ◽  
Janet M. S. Skakle ◽  
James L. Wardell
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Stacking Interactions ◽  
Space Group ◽  
Stacking Interaction ◽  
Space Groups ◽  
Π Stacking ◽  
Π Stacking Interaction ◽  
Polymorphic Forms

The structures of five of the possible six isomers of (E,E)-1,4-bis(nitrophenyl)-2,3-diaza-1,3-butadiene are reported, including two polymorphs of one of the isomers. (E,E)-1,4-Bis(2-nitrophenyl)-2,3-diaza-1,3-butadiene, C14H10N4O4 (I), crystallizes in two polymorphic forms (Ia) and (Ib) in which the molecules lie across centres of inversion in space groups P21/n and P21/c, respectively: the molecules in (Ia) and (Ib) are linked into chains by aromatic π...π stacking interactions and C—H...π(arene) hydrogen bonds, respectively. Molecules of (E,E)-1-(2-nitrophenyl)-4-(3-nitrophenyl)-2,3-diaza-1,3-butadiene (II) are linked into sheets by two independent C—H...O hydrogen bonds. The molecules of (E,E)-1,4-bis(3-nitrophenyl)-2,3-diaza-1,3-butadiene (III) lie across inversion centres in the space group P21/n, and a combination of a C—H...O hydrogen bond and a π...π stacking interaction links the molecules into sheets. A total of four independent C—H...O hydrogen bonds link the molecules of (E,E)-1-(3-nitrophenyl)-4-(4-nitrophenyl)-2,3-diaza-1,3-butadiene (IV) into sheets. In (E,E)-1,4-bis(4-nitrophenyl)-2,3-diaza-1,3-butadiene (V) the molecules, which lie across centres of inversion in the space group P21/n, are linked by just two independent C—H...O hydrogen bonds into a three-dimensional framework.

scholarly journals catena-Poly[[[diaqua(1,10-phenanthroline-κ2 N,N′)cobalt(II)]-μ-4-hydroxy-3-sulfonatobenzoato-κ2 O 3:O 1] sesquihydrate]

2012 ◽  
Vol 68 (6) ◽  
pp. m721-m721
Author(s):  
Xiang-Qian Fang ◽  
Shan Gao ◽  
Seik Weng Ng
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Water Molecules ◽  
Octahedral Environment ◽  
Metal Atoms ◽  
Dimensional Network ◽  
A Chain

The 1,10-phenanthroline-chelated CoII atom in the polymeric title compound, {[Co(C7H4O6S)(C12H8N2)(H2O)2]·1.5H2O} n , is connected to the sulfonate O atom of one 4-hydroxy-3-sulfonatobenzoate dianion and to the carboxylate O atom of another dianion. It is also coordinated by two water molecules in a trans-CoN2O4 octahedral environment. The dianion links adjacent metal atoms into a chain running along [110]. The chains are linked by O—H...O hydrogen bonds into a three-dimensional network.

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