Refinement of the crystal structure of zirconyl chloride octahydrate

1968 ◽  
Vol 46 (22) ◽  
pp. 3491-3497 ◽  
Author(s):  
Thomas C. W. Mak
Keyword(s):  
Crystal Structure ◽  
Axial Symmetry ◽  
Experimental Error ◽  
Least Squares Method ◽  
Point Group ◽  
Three Dimensional ◽  
Group Symmetry ◽  
Point Group Symmetry ◽  
Zirconium Atom ◽  
Zirconyl Chloride

The crystal structure of zirconyl chloride octahydrate, ZrOCl2•8H2O, has been refined by the least-squares method with new three-dimensional data. Existence of the [Zr4(OH)8(H2O)16]8+ tetranuclear complex has been confirmed. However, the coordination polyhedron about each zirconium atom differs considerably from the D4d antiprismatic geometry reported previously. It is, in fact, more closely related to the D2d dodecahedron, and has twofold axial symmetry within the limits of experimental error. Mean bond lengths in the [Zr4(OH)8(H2O)16]8+ complex, which approximates closely to D2d point-group symmetry, are: Zr—OH (bridging) = 2.142 ± 0.019 Å and Zr—OH2 (terminal) = 2.272 ± 0.032 Å.

scholarly journals Crystal structure of the coordination polymer [FeIII2{PtII(CN)4}3]

2015 ◽  
Vol 71 (1) ◽  
pp. i1-i2
Author(s):  
Maksym Seredyuk ◽  
M. Carmen Muñoz ◽  
José A. Real ◽  
Turganbay S. Iskenderov
Keyword(s):  
Crystal Structure ◽  
Coordination Polymer ◽  
Point Group ◽  
Three Dimensional ◽  
Title Complex ◽  
Group Symmetry ◽  
Point Group Symmetry ◽  
Rotation Axes ◽  
Square Planar ◽  
Cyanide Ligands

The title complex, poly[dodeca-μ-cyanido-diiron(III)triplatinum(II)], [FeIII2{PtII(CN)4}3], has a three-dimensional polymeric structure. It is built-up from square-planar [PtII(CN)4]2−anions (point group symmetry 2/m) bridging cationic [FeIIIPtII(CN)4]+∞layers extending in thebcplane. The FeIIatoms of the layers are located on inversion centres and exhibit an octahedral coordination sphere defined by six N atoms of cyanide ligands, while the PtIIatoms are located on twofold rotation axes and are surrounded by four C atoms of the cyanide ligands in a square-planar coordination. The geometrical preferences of the two cations for octahedral and square-planar coordination, respectively, lead to a corrugated organisation of the layers. The distance between neighbouring [FeIIIPtII(CN)4]+∞layers corresponds to the lengtha/2 = 8.0070 (3) Å, and the separation between two neighbouring PtIIatoms of the bridging [PtII(CN)4]2−groups corresponds to the length of thecaxis [7.5720 (2) Å]. The structure is porous with accessible voids of 390 Å3per unit cell.

scholarly journals Crystal structure of langbeinite-related Rb0.743K0.845Co0.293Ti1.707(PO4)3

2015 ◽  
Vol 71 (3) ◽  
pp. 251-253 ◽  
Author(s):  
Nataliia Yu. Strutynska ◽  
Marina A. Bondarenko ◽  
Ivan V. Ogorodnyk ◽  
Vyacheslav N. Baumer ◽  
Nikolay S. Slobodyanik
Keyword(s):  
Crystal Structure ◽  
High Temperature ◽  
Point Group ◽  
Three Dimensional ◽  
Type Structure ◽  
Group Symmetry ◽  
Site Symmetry ◽  
Point Group Symmetry ◽  
Crystallization Method ◽  
Temperature Crystallization

Potassium rubidium cobalt(II)/titanium(IV) tris(orthophosphate), Rb0.743K0.845Co0.293Ti1.707(PO4)3, has been obtained using a high-temperature crystallization method. The obtained compound has a langbeinite-type structure. The three-dimensional framework is built up from mixed-occupied (Co/TiIV)O6octahedra (point group symmetry .3.) and PO4tetrahedra. The K+and Rb+cations are statistically distributed over two distinct sites (both with site symmetry .3.) in the large cavities of the framework. They are surrounded by 12 O atoms.

scholarly journals Crystal structure of high-spin tetraaquabis(2-chloropyrazine-κN4)iron(II) bis(4-methylbenzenesulfonate)

2015 ◽  
Vol 71 (7) ◽  
pp. 776-778
Author(s):  
Bohdan O. Golub ◽  
Sergii I. Shylin ◽  
Sebastian Dechert ◽  
Maria L. Malysheva ◽  
Il`ya A. Gural`skiy
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
High Spin ◽  
Supramolecular Structure ◽  
Complex Cation ◽  
Point Group ◽  
Three Dimensional ◽  
Group Symmetry ◽  
Point Group Symmetry ◽  
Π Interactions

The title salt, [FeII(C4H3ClN2)2(H2O)4](C7H7O3S)2, contains a complex cation with point group symmetry 2/m. The high-spin FeIIcation is hexacoordinated by four symmetry-related water and twoN-bound 2-chloropyrazine molecules in atransarrangement, forming a distorted FeN2O4octahedron. The three-dimensional supramolecular structure is supported by intermolecular O—H...O hydrogen bonds between the complex cations and tosylate anions, and additional π–π interactions between benzene and pyrazine rings. The methyl H atoms of the tosylate anion are equally disordered over two positions.

scholarly journals Crystal structure of tris(ethylenediammonium) hexasulfatopraseodymium(III) hexahydrate

2014 ◽  
Vol 70 (10) ◽  
pp. 235-237 ◽  
Author(s):  
Peter Held
Keyword(s):  
Crystal Structure ◽  
Water Molecule ◽  
Point Group ◽  
Three Dimensional ◽  
Group Symmetry ◽  
Water Molecules ◽  
Point Group Symmetry ◽  
Framework Structure ◽  
Crystal Water ◽  
Medium Strength

In the title salt, (C2H10N2)3[Pr2(SO4)6]·6H2O, the PrIIIcation is surrounded ninefold by five sulfate groups (two monodentate and three chelating) and by one water molecule [range of Pr—O bond lengths 2.383 (3) to 2.582 (3) Å]. The [Pr(SO4)5(H2O)] groups are arranged in sheets parallel to (010). Two crystal water molecules and two ethylenediammonium cations (one with point group symmetry -1) connect the sheetsviaO—H...O and N—H...O hydrogen bonds from weak up to medium strength into a three-dimensional framework structure.

scholarly journals Crystal structure of tin(IV) chloride octahydrate

2014 ◽  
Vol 70 (12) ◽  
pp. 480-482 ◽  
Author(s):  
Erik Hennings ◽  
Horst Schmidt ◽  
Wolfgang Voigt
Keyword(s):  
Crystal Structure ◽  
Point Group ◽  
Three Dimensional ◽  
Group Symmetry ◽  
Water Molecules ◽  
Point Group Symmetry ◽  
Complex Molecules ◽  
Lattice Water ◽  
Dimensional Network ◽  
Solid Liquid

The title compound, [SnCl4(H2O)2]·6H2O, was crystallized according to the solid–liquid phase diagram at lower temperatures. It is built-up of SnCl4(H2O)2octahedral units (point group symmetry 2) and lattice water molecules. An intricate three-dimensional network of O—H...O and O—H...Cl hydrogen bonds between the complex molecules and the lattice water molecules is formed in the crystal structure.

scholarly journals Crystal structure of [NiHg(SCN)4(CH3OH)2]n

2014 ◽  
Vol 70 (8) ◽  
pp. 48-50 ◽  
Author(s):  
Matthias Weil ◽  
Thomas Häusler
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Title Compound ◽  
Point Group ◽  
Three Dimensional ◽  
Group Symmetry ◽  
Gelling Agent ◽  
Point Group Symmetry ◽  
Gel Growth ◽  
Growth Method

The title compound,catena-poly[[bis(methanol-κO)nickel(II)]-di-μ-thiocyanato-κ4N:S-mercurate(II)-di-μ-thiocyanato-κ4N:S], was obtained from a gel-growth method using tetramethoxysilane as gelling agent. The crystal structure is composed of rather regular HgS4tetrahedra (point group symmetry .2.) andtrans-NiN4O2octahedra (point group symmetry 2..) that are linked through thiocyanato bridges into a three-dimensional framework. The methanol molecules coordinateviathe O atom to the Ni2+cations and point into the voids of this arrangement while a weak O—H...S hydrogen bond to an adjacent S atom stabilizes it.

scholarly journals Synthesis, structure determination and characterization by UV–Vis and IR spectroscopy of bis(diisopropylammonium) cis-dichloridobis(oxalato-κ2 O 1,O 2)stannate(IV)

2019 ◽  
Vol 75 (6) ◽  
pp. 742-745
Author(s):  
Bougar Sarr ◽  
Abdou Mbaye ◽  
Cheikh Abdoul Khadir Diop ◽  
Mamadou Sidibe ◽  
Yoann Rousselin
Keyword(s):  
Crystal Structure ◽  
Metal Ion ◽  
Point Group ◽  
Chain Structure ◽  
Chloride Ions ◽  
Group Symmetry ◽  
Point Group Symmetry ◽  
Chloride Dihydrate ◽  
Distorted Octahedral Coordination ◽  
Distorted Octahedral

The organic–inorganic title salt, (C6H16N)2[Sn(C2O4)2Cl2] or ( i Pr2NH2)2[Sn(C2O4)2Cl2], was obtained by reacting bis(diisopropylammonium) oxalate with tin(IV) chloride dihydrate in methanol. The SnIV atom is coordinated by two chelating oxalate ligands and two chloride ions in cis positions, giving rise to an [Sn(C2O4)2Cl2]2− anion (point group symmetry 2), with the SnIV atom in a slightly distorted octahedral coordination. The cohesion of the crystal structure is ensured by the formation of N—H...O hydrogen bonding between (iPr2NH2)+ cations and [SnCl2(C2O4)2]2− anions. This gives rise to an infinite chain structure extending parallel to [101]. The main inter-chain interactions are van der Waals forces. The electronic spectrum of the title compound displays only one high intensity band in the UV region assignable to ligand–metal ion charge-transfer (LMCT) transitions. An IR spectrum was also recorded and is discussed.

scholarly journals Point-group symmetry detection in three-dimensional charge density of biomolecules

2019 ◽  
Vol 36 (7) ◽  
pp. 2237-2243
Author(s):  
Cyril F Reboul ◽  
Simon Kiesewetter ◽  
Dominika Elmlund ◽  
Hans Elmlund
Keyword(s):  
Charge Density ◽  
Single Particle ◽  
Statistical Tests ◽  
Point Group ◽  
Three Dimensional ◽  
Group Symmetry ◽  
Point Group Symmetry ◽  
Density Maps ◽  
Point Groups ◽  
Density Map

Abstract Motivation No rigorous statistical tests for detecting point-group symmetry in three-dimensional (3D) charge density maps obtained by electron microscopy (EM) and related techniques have been developed. Results We propose a method for determining the point-group symmetry of 3D charge density maps obtained by EM and related techniques. Our ab initio algorithm does not depend on atomic coordinates but utilizes the density map directly. We validate the approach for a range of publicly available single-particle cryo-EM datasets. In straightforward cases, our method enables fully automated single-particle 3D reconstruction without having to input an arbitrarily selected point-group symmetry. When pseudo-symmetry is present, our method provides statistics quantifying the degree to which the 3D density agrees with the different point-groups tested. Availability and implementation The software is freely available at https://github.com/hael/SIMPLE3.0.

scholarly journals Crystal structure of post-perovskite-type CaIrO3reinvestigated: new insights into atomic thermal vibration behaviors

2015 ◽  
Vol 71 (9) ◽  
pp. 1109-1113
Author(s):  
Akihiko Nakatsuka ◽  
Kazumasa Sugiyama ◽  
Akira Yoneda ◽  
Keiko Fujiwara ◽  
Akira Yoshiasa
Keyword(s):  
Crystal Structure ◽  
Atmospheric Pressure ◽  
Structure Refinement ◽  
Point Group ◽  
Group Symmetry ◽  
Point Group Symmetry ◽  
X Ray ◽  
Thermal Vibrations ◽  
Perovskite Type ◽  
Shared Edge

Single crystals of the title compound, the post-perovskite-type CaIrO3[calcium iridium(IV) trioxide], have been grown from a CaCl2flux at atmospheric pressure. The crystal structure consists of an alternate stacking of IrO6octahedral layers and CaO8hendecahedral layers along [010]. Chains formed by edge-sharing of IrO6octahedra (point-group symmetry 2/m..) run along [100] and are interconnected along [001] by sharing apical O atoms to build up the IrO6octahedral layers. Chains formed by face-sharing of CaO8hendecahedra (point-group symmetrym2m) run along [100] and are interconnected along [001] by edge-sharing to build up the CaO8hendecahedral layers. The IrO6octahedral layers and CaO8hendecahedral layers are interconnected by sharing edges. The present structure refinement using a high-power X-ray source confirms the atomic positions determined by Hiraiet al.(2009) [Z. Kristallogr.224, 345–350], who had revised our previous report [Sugaharaet al.(2008).Am. Mineral.93, 1148–1152]. However, the displacement ellipsoids of the Ir and Ca atoms based on the present refinement can be approximated as uniaxial ellipsoids elongating along [100], unlike those reported by Hiraiet al.(2009). This suggests that the thermal vibrations of the Ir and Ca atoms are mutually suppressed towards the Ir...Ca direction across the shared edge because of the dominant repulsion between the two atoms.

scholarly journals Crystal structure of (NH4)2[FeII5(HPO3)6], a new open-framework phosphite

2014 ◽  
Vol 70 (11) ◽  
pp. 309-311 ◽  
Author(s):  
Teresa Berrocal ◽  
Jose Luis Mesa ◽  
Edurne Larrea ◽  
Juan Manuel Arrieta
Keyword(s):  
Crystal Structure ◽  
Ir Spectrum ◽  
Point Group ◽  
Group Symmetry ◽  
Point Group Symmetry ◽  
Hydrothermal Conditions ◽  
Open Framework ◽  
Vibrational Bands

Diammonium hexaphosphitopentaferrate(II), (NH4)2[Fe5(HPO3)6], was synthesized under mild hydrothermal conditions and autogeneous pressure, yielding twinned crystals. The crystal structure exhibits an [FeII5(HPO3)6]2−open framework with NH4+groups as counter-cations. The anionic skeleton is based on (001) sheets of [FeO6] octahedra (one with point-group symmetry 3.. and one with .2.) linked along [001] through [HPO3]2−oxoanions. Each sheet is constructed from 12-membered rings of edge-sharing [FeO6] octahedra, giving rise to channels with a radius ofca3.1 Å in which the disordered NH4+cations are located. The IR spectrum shows vibrational bands typical for phosphite and ammonium groups.

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