Crystal structures of sodium magnesium selenate decahydrate, Na2Mg(SeO4)2·10H2O, a new selenate salt, and sodium magnesium selenate dihydrate, Na2Mg(SeO4)2·2H2O

2017 ◽  
Vol 73 (7) ◽  
pp. 582-587
Author(s):  
Stoyan Kamburov ◽  
Horst Schmidt ◽  
Wolfgang Voigt ◽  
Christo Balarew
Keyword(s):  
Hydrogen Bonding ◽  
Crystal Structures ◽  
Water Molecules ◽  
Molar Ratios ◽  
Sodium Magnesium

Metal selenates crystallize in many instances in isomorphic structures of the corresponding sulfates. Sodium magnesium selenate decahydrate, Na2Mg(SeO4)2·10H2O, and sodium magnesium selenate dihydrate, Na2Mg(SeO4)2·2H2O, were synthesized by preparing solutions of Na2SeO4 and MgSeO4·6H2O with different molar ratios. The structures contain different Mg octahedra, i.e. [Mg(H2O)6] octahedra in the decahydrate and [MgO4(H2O)2] octahedra in the dihydrate. The sodium polyhedra are also different, i.e. [NaO2(H2O)4] in the decahydrate and [NaO6(H2O)] in the dihydrate. The selenate tetrahedra are connected with the chains of Na polyhedra in the two structures. O—H...O hydrogen bonding is observed in both structures between the coordinating water molecules and selenate O atoms.

Salts of aromatic carboxylates: the crystal structures of nickel(II) and cobalt(II) 2,6-naphthalenedicarboxylate tetrahydrate

2001 ◽  
Vol 34 (6) ◽  
pp. 710-714 ◽  
Author(s):  
James A. Kaduk ◽  
Jason A. Hanko
Keyword(s):  
Hydrogen Bonding ◽  
Crystal Structures ◽  
Crystal Packing ◽  
Geometry Optimization ◽  
Metal Cations ◽  
Carboxyl Groups ◽  
Water Molecules ◽  
Triclinic Space Group ◽  
Aromatic Carboxylates ◽  
Monte Carlo Simulated Annealing

The crystal structures of isostructural 2,6-naphthalenedicarboxylate tetrahydrate salts of nickel(II) and cobalt(II) have been determined using Monte Carlo simulated annealing techniques and laboratory X-ray powder diffraction data. These compounds crystallize in the triclinic space groupP\bar{1}, withZ= 2;a= 10.0851 (4),b= 10.9429 (5),c= 6.2639 (3) Å, α = 98.989 (2), β = 87.428 (3), γ = 108.015 (2)°,V= 649.32 (5) Å3for [Ni(C12H6O4)(H2O)4], anda= 10.1855 (6),b= 10.8921 (6),c= 6.2908 (5) Å, α = 98.519 (4), β = 87.563 (4), γ = 108.304 (3)°,V= 655.28 (8) Å3for [Co(C12H6O4)(H2O)4]. The water-molecule H atoms were located by quantum chemical geometry optimization usingCASTEP. The structure consists of alternating hydrocarbon and metal/oxygen layers parallel to theacplane. Each naphthalenedicarboxylate anion bridges two metal cations; each carboxyl group is monodentate. The resulting structure contains infinite chains parallel to [111]. The octahedral coordination sphere of the metal cations containstranscarboxylates and four equatorial water molecules. The carboxyl groups are rotated by 15–20° out of the naphthalene plane. The metal/oxygen layers are characterized by an extensive hydrogen-bonding network. The orientations of the carboxyl groups are determined by the formation of short (O...O = 2.53 Å) hydrogen bonds between the carbonyl O atoms and theciswater molecules. Molecular mechanics energy minimizations suggest that coordination and hydrogen-bonding interactions are most important in determining the crystal packing.

The Crystal Structures of the Diastereoisomers (+)589-(Λ-δ-δ)-cis-Bis(ethylenediamine)dinitrocobalt(III)Hydrogen-D-tartrate Monohydrate and (-)589-(Λ-λ-λ)-cis-Bis(ethylenediamine)dinitrocobalt(III) Hydrogen-D-tartrate Dihydrate

1988 ◽  
Vol 41 (9) ◽  
pp. 1305 ◽  
Author(s):  
JM Frederiksen ◽  
E Horn ◽  
MR Snow ◽  
ERT Tiekink
Keyword(s):  
Hydrogen Bonding ◽  
Crystal Structures ◽  
Layer Structure ◽  
Three Dimensional ◽  
Water Molecules ◽  
Unit Cell Parameters ◽  
Orthorhombic Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Tartrate Anion

The crystal structures of the diastereoisomers formed between the hydrogen-D-tartrate anion and the cations (+)-(Λ-[Co(en)2(NO2)2]+ (1) and (-)-(Δ)-[Co(en)2(NO2)2]+ (2) have been determined by three-dimensional X-ray analysis. The crystal structures are comprised of octahedrally coordinated cobalt atoms, hydrogentartrate anions and water molecules interconnected by a complex hydrogen bonding network. In (1), columns of complex parallel to a 21 screw axis along a, are linked via hydrogen bonding contacts to a total of six chains of 'head-to-tail' hydrogentartrate strands. In contrast, in (2) the chains of hydrogentartrate anions associate with each other to form well defined 'walls' which sandwich hydrogen-bonded columns of complex cations such that the structure may be thought of as a layer structure of hydrogentartrate anions and complex cations. Crystals of both compounds are orthorhombic, space group P212121 with Z = 4, unit cell parameters for (1): a 7.670(1), b 12.160(1), c 18.028(1)Ǻ, V 1681.4 Ǻ3 and for (2): a 7.735(2), b 8.505(5), c 26.846(9) Ǻ, V 1766 1 Ǻ3. The structures were each refined by a full-matrix least-squares procedure to final R 0.026, Rw 0.027 for 1764 reflections with I ≥ 2.5σ(I) for (1) and R 0.065, Rw 0.073 for 1322 reflections for (2).

scholarly journals Hydrogen-bonding patterns in 2,2-bis(4-methylphenyl)hexafluoropropane pyridinium and ethylenediammonium salt crystals

2020 ◽  
Vol 76 (5) ◽  
pp. 742-746 ◽  
Author(s):  
Haruki Sugiyama
Keyword(s):  
Hydrogen Bonding ◽  
Crystal Structures ◽  
Three Dimensional ◽  
Water Molecules ◽  
Space Group ◽  
One Dimensional ◽  
Salt Crystals ◽  
Bonding Patterns ◽  
Hydrogen Bonded

The crystal structures of two salt crystals of 2,2-bis(4-methylphenyl)hexafluoropropane (Bmphfp) with amines, namely, dipyridinium 4,4′-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)dibenzoate 4,4′-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)dibenzoic acid, 2C5H6N+·C17H8F6O4 2−·C17H10F6O4, (1), and a monohydrated ethylenediammonium salt ethane-1,2-diaminium 4,4′-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)dibenzoate monohydrate, C2H10N2 2+·C17H8F6O4 2−·H2O, (2), are reported. Compounds 1 and 2 crystallize, respectively, in space group P21/c with Z′ = 2 and in space group Pbca with Z′ = 1. The crystals of compound 1 contain neutral and anionic Bmphfp molecules, and form a one-dimensional hydrogen-bonded chain motif. The crystals of compound 2 contain anionic Bmphfp molecules, which form a complex three-dimensional hydrogen-bonded network with the ethylenediamine and water molecules.

The isotypic hydrogen phosphate and arsenate dihydratesM2HXO4·2H2O (M= Rb, Cs;X= P, As)

2013 ◽  
Vol 70 (1) ◽  
pp. 7-11 ◽  
Author(s):  
Berthold Stöger ◽  
Matthias Weil
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Free Space ◽  
Three Dimensional ◽  
Water Molecules ◽  
Alkaline Metal ◽  
Hydrogen Phosphate ◽  
Dimensional Network ◽  
Medium Strength

The four isotypic alkaline metal monohydrogen arsenate(V) and phosphate(V) dihydratesM2HXO4·2H2O (M= Rb, Cs;X = P, As) [namely dicaesium monohydrogen arsenate(V) dihydrate, Cs2HAsO4·2H2O, dicaesium monohydrogen phosphate(V) dihydrate, Cs2HPO4·2H2O, dirubidium monohydrogen arsenate(V) dihydrate, Rb2HAsO4·2H2O, and dirubidium monohydrogen phosphate(V) dihydrate, Rb2HPO4·2H2O] were synthesized by reaction of an aqueous H3XO4solution with one equivalent of aqueousM2CO3. Their crystal structures are made up of undulating chains extending along [001] of tetrahedral [XO3(OH)]−anions connectedviastrong O—H...O hydrogen bonds. These chains are in turn connected into a three-dimensional networkviamedium-strength hydrogen bonding involving the water molecules. Two crystallographically differentM+cations are located in channels running along [001] or in the free space of the [XO3(OH)]−chains, respectively. They are coordinated by eight and twelve O atoms forming irregular polyhedra. The structures possess pseudosymmetry. Due to the ordering of the protons in the [XO3(OH)]−chains in the actual structures, the symmetry is reduced fromC2/ctoP21/c. Nevertheless, the deviation fromC2/csymmetry is minute.

Di- bis Pentahydrate von fünf Alkylendiaminen. Eine Fallstudie zu ein- und zweidimensionalen Wasserpolymeren in Festkörpern/Di- to Pentahydrates of Five Alkylenediamines. A Case Study of One- and Two-Dimensional Water Polymers in Solids

1999 ◽  
Vol 54 (1) ◽  
pp. 103-108 ◽  
Author(s):  
Stephanie Janeda ◽  
Dietrich Mootz
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Three Dimensional ◽  
Unit Cell ◽  
Water Molecules ◽  
Two Dimensional ◽  
Group I ◽  
Low Dimensional

The crystal structures of five low-melting hydrates of n-alkane-α,ω-diamines, H2N(CH2)nNH2 · x H2O, for short Cn · x W, have been determined. As a common feature, the water molecules are mutually linked by hydrogen bonds O-H· · ·O to form low-dimensional polymers. These are a meandering chain in C2 · 2 W (space group I 2/a, Z = 4 formula units per unit cell), a zig zag chain in C6 · 2 W (P 21/c, Z = 2), a ribbon of consecutively condensed five-membered rings in C3 · 3 W (P 21/c, Z = 4) and a layer of condensed and spiro-linked rings of varying size each in C7 · 3 W (P 1̄, Z = 4) and C4 · 5 W (C 2/c, Z = 4). Further hydrogen bonding, between the water polymers and the bifunctional amine molecules, leads to overall connectivities which are three-dimensional in each structure.

scholarly journals Crystal structures of two erbium(III) complexes with 4-aminobenzoic acid and 4-chloro-3-nitrobenzoic acid

2015 ◽  
Vol 71 (12) ◽  
pp. 1457-1461 ◽  
Author(s):  
Graham Smith ◽  
Daniel E. Lynch
Keyword(s):  
Hydrogen Bonding ◽  
Bond Length ◽  
Dimethyl Sulfoxide ◽  
Crystal Structures ◽  
Water Molecules ◽  
Aminobenzoic Acid ◽  
Coordination Polyhedra ◽  
Nitrobenzoic Acid ◽  
The Third ◽  
Length Range

The crystal structures of two erbium(III) complexes with 4-aminobenzoic acid (4-ABAH), namely bis(μ2-4-aminobenzoato-κ2O:O′)bis[bis(4-aminobenzoato-κ2O,O′)diaquaerbium(III)] dihydrate, [Er2(C7H6NO2)6(H2O)4]·2H2O, (I), and 4-chloro-3-nitrobenzoic acid (CLNBAH), namely poly[hexakis(μ2-4-chloro-3-nitrobenzoato-κ2O:O′)bis(dimethyl sulfoxide-κO)dierbium(III)], [Er2(C7H3ClNO4)6(C2H6OS)2]n, (II), have been determined. In the structure of solvatomorphic compound (I), the symmetry-related irregular ErO8coordination polyhedra in the discrete centrosymmetric dinuclear complex comprise two monodentate water molecules and six carboxylate O-atom donors, four from two bidentate carboxylateO,O′-chelate groups and two from the bis-monodentateO:O′-bridging group of the third 4-ABA anion. The Er—O bond-length range is 2.232 (3)–2.478 (3) Å and the Er...Er separation in the dinuclear complex unit is 4.7527 (4) Å. One of the coordinating water molecules is involved in an intra-unit O—H...O hydrogen-bonding association with an inversion-related carboxylate O-atom acceptor. In contrast, the anhydrous compound (II) is polymeric, based on centrosymmetric dinuclear repeat units comprising ErO7coordination polyhedra which involve four O-atom donors from two bidentateO:O′-bridging carboxylate groups, one O-atom donor from the monodentate dimethyl sulfoxide ligand and two O-atom donors from the third bridging CLNBA anion. The latter provides the inter-unit link in the one-dimensional coordination polymer extending along [100]. The Er—O bond-length range in (II) is 2.239 (6)–2.348 (6) Å and the Er...Er separation within the dinuclear unit is 4.4620 (6) Å. In the crystal of (I), extensive inter-dimer O—H...O and N—H...O hydrogen-bonding interactions involving both the coordinating water molecules and the solvent water molecules, as well as the amine groups of the 4-ABA anions, give an overall three-dimensional network structure. Within this structure are also weak π–π ring interactions between two of the coordinating ligands [ring-centroid separations = 3.676 (3) and 3.711 (2) Å]. With (II), only weak intra-polymer C—H...O, C—H...Cl and C—H...S interactions are present.

scholarly journals Crystal structures of (2,2′-bipyridyl-κ2N,N′)bis[N,N-bis(2-hydroxyethyl)dithiocarbamato-κ2S,S′]zinc dihydrate and (2,2′-bipyridyl-κ2N,N′)bis[N-(2-hydroxyethyl)-N-isopropyldithiocarbamato-κ2S,S′]zinc

2016 ◽  
Vol 72 (2) ◽  
pp. 203-208 ◽  
Author(s):  
Siti Artikah M. Safbri ◽  
Siti Nadiah Abdul Halim ◽  
Edward R. T. Tiekink
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Rotation Axis ◽  
Molecular Packing ◽  
Distorted Octahedron ◽  
Water Molecules ◽  
Coordination Geometry ◽  
The Common ◽  
Bipyridine Ligand

The common feature of the title compounds, [Zn(C5H10NO2S2)2(C10H8N2)]·2H2O, (I), and [Zn(C6H12NOS2)2(C10H8N2)], (II), is the location of the ZnIIatoms on a twofold rotation axis. Further, each ZnIIatom is chelated by two symmetry-equivalent and symmetrically coordinating dithiocarbamate ligands and a 2,2′-bipyridine ligand. The resulting N2S4coordination geometry is based on a highly distorted octahedron in each case. In the molecular packing of (I), supramolecular ladders mediated by O—H...O hydrogen bonding are found whereby the uprights are defined by {...HO(water)...HO(hydroxy)...}nchains parallel to theaaxis and with the rungs defined by `Zn[S2CN(CH2CH2)2]2'. The water molecules connect the ladders into a supramolecular layer parallel to theabplaneviawater-O—H...S and pyridyl-C—H...O(water) interactions, with the connections between layers being of the type pyridyl-C—H...S. In (II), supramolecular layers parallel to theabplane are sustained by hydroxy-O—H...S hydrogen bonds with connections between layers being of the type pyridyl-C—H...S.

scholarly journals Synthesis and crystal structures of [Al(H2O)6](SO4)NO3·2H2O and [Al(H2O)6](SO4)Cl·H2O

2021 ◽  
Vol 77 (1) ◽  
pp. 58-61
Author(s):  
Fredric G. Svensson
Keyword(s):  
Hydrogen Bonding ◽  
Water Molecule ◽  
Single Crystals ◽  
Crystal Structures ◽  
Positive Charge ◽  
Water Molecules ◽  
Double Salts ◽  
Charge Balancing ◽  
Chloride Hydrate

Two novel aluminium double salts, [Al(H2O)6](SO4)NO3·2H2O, hexaquaaluminium sulfate nitrate dihydrate, (1), and [Al(H2O)6](SO4)Cl·H2O, hexaquaaluminium sulfate chloride hydrate, (2), were obtained in the form of single crystals. Their crystal structures are each based on an octahedral [Al(H2O)6]3+ unit and both structures have in common one charge-balancing SO4 2− anion. The final positive charge from the aluminium(III) cation is balanced by an NO3 − or a Cl− anion for (1) and (2), respectively. Compound (1) further contains two unligated water molecules while compound (2) only contains one unligated water molecule. In the crystal structures, all components are spatially separated and interactions are mediated via medium–strong hydrogen bonding, compared to many other reported aluminium sulfates where corner-sharing of the building units is common. The two compounds represent rare cases where one aluminium(III) cation is charge-balanced by two different anions.

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