Crystal structures of some manganese(II) and cadmium hexacyanoferrates (II,III) and structural transformations related to the sorption of Cesium

2004 ◽  
Vol 19 (3) ◽  
pp. 255-264 ◽  
Author(s):  
R. Martínez-García ◽  
E. Reguera ◽  
J. Rodriguez ◽  
J. Balmaseda ◽  
J. Roque
Keyword(s):  
Crystal Structures ◽  
Structural Information ◽  
Structural Transformations ◽  
Water Vapor Adsorption ◽  
Ionic Exchange ◽  
Charge Balance ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Local Distortion ◽  
Mixed Salts

Mn2+and Cd2+form a family of isostructural hexacyanoferrates(II,III). Their crystal structures, including those of mixed compositions containing K+and Cs+as charge balance cations, were resolved and refined from XRD powder patterns. The crystal structures of M3[Fe(CN)6]2⋅xH2O and MCs2[Fe(CN)6] (where M=Mn, Cd) were refined in the space group Fm3m. The mixed salts, MK2[Fe(CN)6]⋅2H2O, were found to be orthorhombic (space group Pmn21). The orthorhombic structure results from a local distortion due to monohydrated potassium ions located in interstitial sites. On ionic exchange in an aqueous solution containing Cs+, the orthorhombic distortion disappears and the cubic cell is obtained. Cs+is a large ion, which practically fills the available interstitial voids stabilizing the cubic structure. In solutions of K+and Cs+the single salts, M2[Fe(CN)6]⋅8H2O (monoclinic P21/n) also transform, in this case liberating M2+ions and forming the corresponding mixed salts. An analogous but slow structural transformation was also observed in the anhydrous forms of these single salts. These structural transformations could be relevant to the use of these compounds as ion exchangers and particularly for the sorption of137Cs+from radioactive waste solutions. The XRD data were complemented with structural information from infrared (IR), Mössbauer and water vapor adsorption techniques. ©2004 International Centre for Diffraction Data.

On the crystal structures of some nickel hexacyanoferrates (II,III)

2004 ◽  
Vol 19 (3) ◽  
pp. 284-291 ◽  
Author(s):  
R. Martínez-Garcia ◽  
E. Reguera ◽  
J. Balmaseda ◽  
G. Ramos ◽  
H. Yee-Madeira
Keyword(s):  
Aqueous Solution ◽  
Crystal Structures ◽  
Interstitial Water ◽  
Structural Information ◽  
Water Molecules ◽  
Ionic Exchange ◽  
Orthorhombic Distortion ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Large Cation

The crystal structures of some nickel hexacyanoferrates (II, III), including mixed compositions containing Na+, K+ and Cs+, were resolved and refined from XRD powder patterns. Data from infrared, Mössbauer and adsorption techniques provided complementary structural information. The crystal structures of Ni3[Fe(CN)6]2⋅16H2O and NiCs2[Fe(CN)6] were refined in space group Fm3m. NiNa2[Fe(CN)6]⋅2H2O and NiK2[Fe(CN)6]⋅2H2O were found to be orthorhombic (space group Pmn21). This structure (Pmn21) results from a distortion around the alkali ion, which appears as a monohydrated interstitial species. On ionic exchange in an aqueous solution containing Cs+, the orthorhombic distortion disappears and the cubic cell is obtained. Cs+ is a large cation and space is not available for interstitial water molecules. This orthorhombic model is also supported by the Mössbauer spectra of the ferrous analogs, FeK2[Fe(CN)6]⋅xH2O and Fe[Pt(CN)6]. © 2004 International Centre for Diffraction Data.

Supramolecular assembling using synthons with NH—CO(S)—CS—NH and NH—CO—CO—NH functionalities: crystal structures of (S,S)-N,N′-monothiooxalyldileucine methyl ester and its dithio analogue

2004 ◽  
Vol 60 (1) ◽  
pp. 90-96 ◽  
Author(s):  
Biserka Kojić-Prodić ◽  
Berislav Perić ◽  
Zoran Štefanić ◽  
Anton Meden ◽  
Janja Makarević ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Methyl Ester ◽  
Crystal Structures ◽  
Hydrogen Bond Network ◽  
Asymmetric Unit ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Bond Network ◽  
Bonding Systems

To compare the structural properties of oxalamide and thiooxalamide groups in the formation of hydrogen bonds suitable for supramolecular assemblies a series of retropeptides was studied. Some of them, having oxalamide bridges, are gelators of organic solvents and water. However, retropeptides with oxygen replaced by the sp 2 sulfur have not exhibited such properties. The crystal structures of the two title compounds are homostructural, i.e. they have similar packing arrangements. The monothio compound crystallizes in the orthorhombic space group P212121 with two molecules in the asymmetric unit arranged in a hydrogen-bond network with an approximate 41 axis along the crystallographic b axis. However, the dithio and dioxo analogues crystallize in the tetragonal space group P41 with similar packing patterns and hydrogen-bonding systems arranged in agreement with a crystallographic 41 axis. Thus, these two analogues are isostructural having closely related hydrogen-bonding patterns in spite of the different size and polarity of oxygen and sulfur which serve as the proton acceptors.

The Dichloroplatinum(II) and Dichloropalladium(II) Complexes of 1,4-Diazacycloheptane: Preparative, Structural and Conformational Studies

1996 ◽  
Vol 49 (12) ◽  
pp. 1301 ◽  
Author(s):  
GW Allen ◽  
ECH Ling ◽  
LV Krippner ◽  
TW Hambley
Keyword(s):  
Crystal Structures ◽  
Chelate Ring ◽  
Chair Conformation ◽  
Monoclinic Space Group ◽  
Boat Conformation ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Membered Chelate Ring ◽  
Alternative Conformation

The preparation and purification of [Pt( hpip )Cl2] and [Pd( hpip )Cl2] ( hpip = homopiperazine = 1,4-diazacycloheptane) are described. Crystal structures of [Pt( hpip )Cl2] and [Pd( hpip )Cl2] have been determined by X-ray diffraction methods and refined to R values of 0.023 (932 F) and 0.023 (948 F). The crystals of [Pt( hpip )Cl2] are orthorhombic, space group Pbcm , a 7.7019(8), b 9.8080(12), c 12.1944(14) Ǻ, and those of [Pd( hpip )Cl2] are monoclinic, space group P21/m, a 6.1001(9), b 11.527(2), c 6.458(I) Ǻ, β 106.30(2)°. The seven- membered rings of the ligands in both complexes adopt boat-like conformations in which the five- membered chelate ring has an eclipsed N-C-C-N group and the six- membered chelate ring adopts a chair conformation. Molecular mechanics methods were used to investigate whether this conformation was a crystallographic artefact but it was found to be real. An alternative conformation in which the six-membered chelate ring adopts a skew-boat conformation was also investigated. It was found to be less stable than the conformation observed in the crystal structures, but to a degree that depends on whether non-bonded interactions involving the metal atom were included or not.

Strukturen der mehrkernigen nickelthiolato-komplexe [(μ-SMe)2(Ni(MeNHCS2))2] und cyclo-[(μ-SMe)2Ni]6 / Structures of Two Polynuclear Nickel-Thiolato-Complexes [(μ-SMe)2(Ni(MeNHCS2))2] and cyclo-[(μ-SMe)2Ni]6

1994 ◽  
Vol 49 (6) ◽  
pp. 770-772 ◽  
Author(s):  
Klaus Schulbert ◽  
Rainer Mattes
Keyword(s):  
Crystal Structures ◽  
Nickel Acetate ◽  
Monoclinic Space Group ◽  
Crystal Data ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Dithiocarbamic Acid ◽  
Coordination Spheres ◽  
Partial Degradation ◽  
Acid Esters

The reactions of N-substituted dithiocarbamic acid esters and nickel acetate yield, by partial degradation of the esters, the polynuclear nickel thiolato complexes cyclo-[(μ-SMe)2Ni]6, 1 and [(μ-SMe)2(Ni(MeNHCS2))2, 2. Their crystal structures have been determined. The Ni coordination spheres are comprised of four sulfur atoms in a planar arrangement. 1 is a second, highly symmetrical modification of the already known cyclic hexamer Ni6(SMe)12. In 2 two Ni(PhNHCS2) moieties are bridged to dimers by thiolato groups. Two of these dimers are connected to a tetramer by weak axial Ni-S interactions. Crystal data for 1: monoclinic, space group P21/n, a = 986.1(2), b = 1308.1(3), c = 1228.6(2) pm, β = 96.07(3)°, Z = 2, R = 0.072, Rw = 0.062, 3797 reflections. 2: orthorhombic, space group Pnma, a = 1790.0(4), b = 1806.7(4), c = 934.4(2) pm. Z = 4, R = 0.061, Rw = 0.051, 2079 reflections

scholarly journals Die Kristallstrukturen von (1,5-Ditolylpentaazadienido)(triphenylphosphan)gold(I) und 1,5-Ditolyl-3-methylpentaazadien / The Crystal Structures of (1,5-Ditolylpentaazadienido)(triphenylphosphane)gold(I) and 1,5-Ditolyl-3-methylpentaazadien

1988 ◽  
Vol 43 (10) ◽  
pp. 1219-1223 ◽  
Author(s):  
Johannes Beck
Keyword(s):  
Nitrogen Atom ◽  
Crystal Structures ◽  
Phosphorus Atom ◽  
Gold Atom ◽  
Monoclinic Space Group ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Lattice Constants ◽  
Monomeric Complex ◽  
Single Bonds

PPh3Au(tolN5tol) is obtained by the reaction of PPh3Au+ClO4- with Tl(tolN5tol). It crystallizes in the monoclinic space group P21/c with the lattice parameters a = 1548.8(5), b = 1070.7(2), c = 1779.1(3) pm, β = 90.33(2)°, Z = 4. In the monomeric complex the gold atom is nearly linearcoordinated by the phosphorus atom of the PPh3 group and nitrogen atom N3 of the pentaazadienido ligand ( N3 - Au - P 178.4°). tolNN(NCH3)NNtol crystallizes in the orthorhombic space group Pccn with the lattice constants a = 2426.7(9), b = 469.3(2), c = 1195.3(4) pm. The unit cell contains four molecules, located on twofold axes. Due to the isolobality of the CH3 and the PPh3Au group, the two structures are closely related. Both contain the typical planar zig-zag chain of five nitrogen atoms with located double bonds N1-N2 and N4 - N5 (from 119.8 to 126.6 pm) and shortened single bonds N2 - N3 and N3 - N4 (132.7 to 140.0 pm).

Die neuen Oxoarsenate(III) AAsO2 (A = Na, K, Rb) und Cs3As5O9. Darstellung, Kristallstrukturen und Raman-Spektren / The New Oxoarsenates(III) AAsO2 (A = Na, K, Rb) and Cs3As5O9. Synthesis, Crystal Structures and Raman Spectra

2003 ◽  
Vol 58 (7) ◽  
pp. 620-626 ◽  
Author(s):  
Franziska Emmerling ◽  
Caroline Röhr
Keyword(s):  
Crystal Structures ◽  
Metal Content ◽  
Alkali Metals ◽  
Alkaline Metal ◽  
Tetrahedral Coordination ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
X Ray ◽  
Metal Arsenates

The new alkaline metal arsenates(III) were synthesized at a temperature of 500 °C via reaction of stoichiometric mixtures of the elemental alkali metals A and As2O3. In the crystal structures of the four title compounds, which have been determined by single crystal x-ray diffraction, the As(III) atoms are in ψ-tetrahedral coordination by oxygen exclusively. In NaAsO2 (orthorhombic, space group Pbcm, a = 1429.6(9), b = 677.3(3), c = 509.1(2) pm, Z = 8) and the compounds AAsO2 (A = K/Rb, orthorhombic, space group Pbcm, a = 715.1(2)/729.7(5), b =748.0(1)/775.2(5), c = 539.20(17)/541.1(3) pm, Z = 4) the AsO3 ψ-tetrahedra are condensed to form zig-zag chains [AsOO2/2]−. In the Cs phase Cs3As5O9 with a lower alkaline metal content (trigonal, space group P31m, a = 845.5(3), c = 602.6(2) pm, Z = 1) the two crystallographically independent ψ-tetrahedra AsO3/2 and AsOO2/2 are connected in a 2:3 ratio to give polar sheets [As5O9]3−.

79Br, 127I NQR of Diammoniumalkyl Halides and Piperazinium Halides. Crystal Structure of Piperazinium Dibromide Monohydrate and Piperazinium Monoiodide

1989 ◽  
Vol 44 (1) ◽  
pp. 41-55 ◽  
Author(s):  
Jutta Hartmann ◽  
Shi-Qi Dou ◽  
Alarich Weiss
Keyword(s):  
Crystal Structure ◽  
Phase Transitions ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Monoclinic Space Group ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Temperature Range

Abstract The 79Br and 127I NQR spectra were investigated for 1,2-diammoniumethane dibromide, -diiodide, 1,3-diammoniumpropane dibromide, -diiodide, piperazinium dibromide monohydrate, and piperazinium monoiodide in the temperature range 77 ≦ T/K ≦ 420. Phase transitions could be observed for the three iodides. The temperatures for the phase transitions are: 400 K and 404 K for 1,2-diammoniumethane diiodide, 366 K for 1,3-diammoniumpropane diiodide, and 196 K for piperazinium monoiodide.The crystal structures were determined for the piperazinium compounds. Piperazinium dibromide monohydrate crystallizes monoclinic, space group C2/c, with a= 1148.7 pm, 0 = 590.5 pm, c= 1501.6pm, β = 118.18°, and Z = 4. For piperazinium monoiodide the orthorhombic space group Pmn 21 was found with a = 958.1 pm, b = 776.9 pm, c = 989.3 pm, Z = 4. Hydrogen bonds N - H ... X with X = Br, I were compared with literature data.

The Constituents of Marine Sponges. IX New Norditerpenoids from Aplysilla pallida

1997 ◽  
Vol 50 (9) ◽  
pp. 903 ◽  
Author(s):  
Trevor W. Hambley ◽  
Walter C. Taylor ◽  
Stephen Toth
Keyword(s):  
Crystal Structures ◽  
Spectroscopic Studies ◽  
Marine Sponges ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
X Ray

Four novel norditerpenoids were isolated from a new encrusting sponge, conveniently labelled Aplysilla pallida. The structures of aplypallidenone (1), aplypallidoxone (2), aplypallidione (3) and aplypallidioxone (4) were elucidated by spectroscopic studies and the crystal structures of aplypallidenone and aplypallidoxone have been determined by X-ray diffraction methods. The structure of (1) was refined to a residual of 0·040 for 1665 independent observed reflections and the structure of (2) was refined to a residual of 0·031 for 1699 independent observed reflections. The crystals of (1) are orthorhombic, space group P212121, a 7·728(2), b 10·838(4), c 24·880(5) Å, Z 4. Those of (2) are monoclinic, space group C 2, a 23·927(7), b 6·674(2), c 14·033(3) Å, Z 4.

scholarly journals Cloning, expression, crystallization and preliminary X-ray crystallographic analysis of a human condensin SMC2 hinge domain with short coiled coils

2010 ◽  
Vol 66 (9) ◽  
pp. 1067-1070 ◽  
Author(s):  
Kazuki Kawahara ◽  
Shota Nakamura ◽  
Yasuhiro Katsu ◽  
Daisuke Motooka ◽  
Yuki Hosokawa ◽  
...  
Keyword(s):  
Structural Information ◽  
Critical Role ◽  
Crystallographic Analysis ◽  
Coiled Coils ◽  
Orthorhombic Space Group ◽  
Electron Microscopic ◽  
Space Group ◽  
Cell Parameters ◽  
Microscopic Studies ◽  
Hinge Domain

In higher eukaryotes, the condensin complex, which mainly consists of two structural maintenance of chromosomes (SMC) subunits, SMC2 (CAP-E) and SMC4 (CAP-C), plays a critical role in the formation of higher order chromosome structures during mitosis. Biochemical and electron-microscopic studies have revealed that the SMC2 and SMC4 subunits dimerize through the interaction of their hinge domains, forming a characteristic V-shaped heterodimer. However, the details of their function are still not fully understood owing to a lack of structural information at the atomic level. In this study, the human SMC2 hinge domain with short coiled coils was cloned, expressed, purified and crystallized in the orthorhombic space groupC222 in native and SeMet-derivatized forms. Because of the poor diffraction properties of these crystals, the mutant Leu68→SeMet was designed and crystallized in order to obtain the experimental phases. The SeMet-derivatized crystals of the mutant belonged to space groupP3212, with unit-cell parametersa=b= 128.8,c = 91.4 Å. The diffraction data obtained from a crystal that diffracted to 2.4 Å resolution were suitable for SAD phasing.

scholarly journals Crystal structures of bovine β-lactoglobulin in the orthorhombic space group C2221

2001 ◽  
Vol 268 (2) ◽  
pp. 477-484 ◽  
Author(s):  
Kesley M. G. Oliveira ◽  
Vera L. Valente-Mesquita ◽  
Michelle M. Botelho ◽  
Lindsay Sawyer ◽  
Sérgio T. Ferreira ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Β Lactoglobulin
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