Die Zwillings-Kristallstruktur von Mg(BrO3)2 · 6H2O / The Crystal Structure of Twinned Mg(BrO3)2 · 6H2O

1996 ◽  
Vol 51 (8) ◽  
pp. 1072-1078 ◽  
Author(s):  
Stefan Peter ◽  
Ellen Suchanek ◽  
Dirk Eßer ◽  
Heinz Dieter Lutz

The crystal structure of Mg(BrO3)2·6H2O twinned crystals has been determined by X-ray single crystal diffraction (Pa3̅, a = 1039.56(9) pm). The structure is isomorphic to that of M(BrO3)2·6H2O(M = Co, Ni, Cu, Zn) and Ni(ClO3)2·6H2O. The Mg(BrO3)2·6H2O structure is related to fluorite, with Mg(H2O)62+ replacing Ca2+ and BrO3- replacing F-. The water molecules are involved in nearly linear hydrogen bonds to adjacent bromate ions (νOD of matrix isolated HDO: 2458 and 2453 cm-1). The intramolecular O-H distances 96.84 and 96.90 pm have been derived from the wavenumbers of the respective OD stretches using a recently established vOD vs. rOH correlation curve. The infrared and Raman spectra show accidental degeneracy of the symmetric and the asymmetric BrO stretching modes, which is common for bromate ions with local C3v symmetry.

2019 ◽  
Vol 31 (8) ◽  
pp. 1755-1761
Author(s):  
K. Naresh ◽  
B.N. Sivasankar

A new copper complex of pyridine-2,6-dicarboxylate containing hydrazinium cation, formulated as (N2H5)2[Cu(PDC)2]·4H2O (PDC = pyridine-2,6-dicarboxylate) has been synthesized from copper(II) nitrate, hydrazine hydrate and pyridine-2,6-dicarboxylic acid as a single crystal and characterized by elemental analysis and spectroscopic (IR and UV-visible), thermal (TG/DTG), single crystal X-ray diffraction and biological studies. A six-coordinate complex with a distorted octahedral geometry around Cu(II) ion is proposed and confirmed by X-ray single crystal method. The structure reveals that two pyridine-2,6-dicarboxylate species acting as tridentate ligands and hydrazinium cation present as a counter ion along with non-coordinated four water molecules. The structural units of copper(II) is mutually held by the hydrogen bonds and π···π and C–O···π interactions. The copper(II) complex is connected to one another via O–H···O hydrogen bonds, forming water clusters, which plays an important role in the stabilization of the crystal structure. In the water clusters, the water molecules are trapped by the cooperative association of coordination interactions as well as hydrogen bonds. Both cation and anion interactions and crystal from various types of intermolecular contacts and their importance were explored using Hirshfeld surface analysis. This indicates that O···H/H···O interactions are the superior interactions conforming excessive H-bond in the molecular structure. The interaction of copper(II) complex with calf thymus DNA (CT-DNA) was investigated by electronic absorption spectroscopic technique. The electronic evidence strongly shows that the compound interacts with calf thymus through intercalation with a binding constant of Kb = 5.7 × 104 M–1.


2011 ◽  
Vol 396-398 ◽  
pp. 993-996
Author(s):  
Xi Shi Tai

A novel ligand containing sulfonic has been synthesized using 2-formylbenzenesulfonic sodium and 3-thiosemicarbazide as starting materials, and a Er (III) complex was synthesized. The ligand was characterized by element analysis and IR spectrum. The crystal structure of the Er (III) complex was determined by X-ray single crystal diffraction. The results showed that the compound was triclinic, with P-1, a = 1.0596(4) nm, b = 1.3700(5) nm, c = 1.8305(7) nm, V = 2.4726(16) nm3, Z=2, M r= 1244.42, De =1.671 g/cm3, T = 273(2) K, F (000) = 1270, R = 0.0517 and wR = 0.1124. The complex forms two-dimensional layered structure through hydrogen bonds and π-π stacking.


2013 ◽  
Vol 454 ◽  
pp. 272-275
Author(s):  
Li Hua Wang

The crystals of 3-indolepropionic acid have been obtained by evaporation from ethanol solution. The crystal structure of the 3-indolepropionic acid was determined by X-ray single crystal diffraction analysis. The crystal data for 3-indolepropionic acid: monoclinic, space group P2(1)/c, a = 14.3592(8) Å, b = 5.2446(2) Å, c = 12.3518(6) Å, V = 926.96(8) Å3, Z = 4, Mr = 189.21, De = 1.356 g/cm3, T = 298(2) K, F (000) = 400, R = 0.0435 and wR = 0.1010. The compound forms one-dimensional chained structure through hydrogen bonds and π-π interaction.


2014 ◽  
Vol 69 (1) ◽  
pp. 17-24 ◽  
Author(s):  
Olaf Reckeweg ◽  
Armin Schulz ◽  
Björn Blaschkowski ◽  
Thomas Schleid ◽  
Francis J. DiSalvo

The crystal structure of Li[SCN] · 2 H2O has been determined by single-crystal X-ray diffraction on commercially available material. Crystals of this compound are colorless, transparent and hygroscopic. Li[SCN] · 2H2O adopts the orthorhombic space group Pnma with the cell parameters a = 572.1(3), b = 809.3(4) and c = 966.9(4) pm and Z = 4. Li[SCN] was obtained by dehydration of the afore-mentioned dihydrate and also crystallizes orthorhombically in Pnma with the lattice parameters a = 1215.1(3), b = 373.6(1) and c = 529:9(2) pm (Z = 4). Both compounds contain Li+ cations in sixfold coordination. Four water molecules and two nitrogen-attached thiocyanate anions [SCN]- arrange as trans-octahedra [Li(OH2)4(NCS)2]- in the case of Li[SCN] · 2 H2O. Anhydrous Li[SCN] displays fac-octahedra [Li(NCS)3(SCN)3]5- with six thiocyanate anions grafting via both nitrogen and sulfur atoms, three each. Infrared and Raman spectra of both compounds were recorded and a DSC=TG measurement was performed on Li[SCN] · 2 H2O.


2003 ◽  
Vol 59 (11) ◽  
pp. i109-i111 ◽  
Author(s):  
Samia Yahyaoui ◽  
Rached Ben Hassen ◽  
Bruno Donnadieu ◽  
Jean-Claude Daran ◽  
Abdelhamid Ben Salah

The title compound, namely octaaquaytterbium(III) aquanonachlorotricadmate(II) hexahydrate, [Yb(H2O)8][Cd3Cl9(H2O)]·6H2O, was prepared by evaporation at 278 K from an aqueous solution of the ternary system YbCl3–CdCl2–H2O and was characterized by elemental chemical analysis and by X-ray powder and single-crystal diffraction studies. The crystal structure can be viewed as being built from layers of double chains of CdCl6 and CdCl5(H2O) octahedra separated by antiprismatic [Yb(H2O)8]3+ cations. The stabilization of the structure is ensured by O—H...O and O—H...Cl hydrogen bonds. A comparison with the structures of SrCd2Cl6·8H2O and CeCd4Cl11·13H2O is presented.


2013 ◽  
Vol 830 ◽  
pp. 197-201 ◽  
Author(s):  
Wen Hua Zhao ◽  
Yuan Tao Chen ◽  
Xi Shi Tai

A new Mg (II) complex, [Mg (H2O)6]·(L) (L=1,5-naphthalenedisulfonate) has been obtained by the reaction of MgCl2·6H2O with sodium 1,5-naphthalenedisulfonate in the CH3CH2OH/H2O (V:V=3:1) solution. The complex was characterized by X-ray single crystal diffraction analysis. The results showed that the local geometry around central Mg (II) ion can be described a distorted octahedral environment which connected by six water molecules. The one domensional chained structure of complex formed by hydrogen bonds of intramolecule and intermolecule and π-π stacking.


2014 ◽  
Vol 2014 ◽  
pp. 1-6 ◽  
Author(s):  
Ramadan M. El-mehdawi ◽  
Abdussalam N. EL-dewik ◽  
Mufida M. Ben-Younes ◽  
Fathia A. Treish ◽  
Ramadan G. Abuhmaiera ◽  
...  

The title complex was isolated as a red solid from the reaction of 4-(salicylaldiminato)antipyrine, HL, and cobalt (II) acetate in ethanol. The complex has been characterized by elemental analysis, FTIR, UV-Vis, and X-ray single crystal diffraction. Two crystallographically different cationic units, A and B, of the title complex are found. Both units are essentially isostructural; nevertheless, small differences exist between them. Both units contain four cobalt atoms arranged at the corners of distorted cubane-like core alternatively with phenoxy oxygen of the Schiff base. In both cases, one cobalt binds to three coordinated sites from the corresponding tridentate Schiff base ligand, and the fourth one was bonded by the acetate oxygen, and the fifth and the sixth donor sites come from the phenolate oxygen of another Schiff base ligand.


2007 ◽  
Vol 72 (1) ◽  
pp. 63-71 ◽  
Author(s):  
Goran Bogdanovic ◽  
Vukadin Leovac ◽  
Ljiljana Vojinovic-Jesic ◽  
Biré-Spasojevic De

The crystal structure of [CoIII(L)(py)3][CoIICl3(py)] (H2L=salicylaldehyde semicarbazone)was determined by X-ray analysis based on two single crystal X-ray experiments performed at 120 K and 293 K, respectively. It was found that the pyridine ligand of the complex anion is disordered over two positions. The preferential position of this pyridine found at120Kwas explained in terms of the C-H...Cl intermolecular interaction between the tetrahedral [CoII(py)Cl3]- anions. The mer-octahedral geometry of the cation in the presented crystal structure was compared with previously published structures of similar composition, [CoIII(L1)(py)3]+[CoIICl3(py)]-?EtOH and [CoIII(LI)(py)3]+I3-(H2LI = salicylaldehyde S-methylisothiosemicarbazone). Although the tetrahedral [CoIICl3(py)]- anions possess the same charge, they mutually form different intermolecular interactions which can be realized either by C-H...Cl hydrogen bonds or by ?-? interactions between the pyridine rings.


IUCrData ◽  
2020 ◽  
Vol 5 (10) ◽  
Author(s):  
Erika Samolová ◽  
Jan Fábry

The crystal structure of the title complex, [Pb3(C4H7O2)6(H2O)2] n , was redetermined on basis of modern CCD-based single-crystal X-ray data at 120 K. The current study basically confirms the previous report [Fallon et al. (1997). Polyhedron, 16, 19–23] at 190 K, but with higher accuracy and precision. In particular, positional disorder of one of the 2-methylpropanoate anions over two sets of sites was resolved, showing a refined ratio of the disorder components of 0.535 (9):0.465 (9). The three independent cations in the structure have coordination numbers of [7 + 1], [6 + 1], and [5 + 3], with O atoms belonging either to carboxylate groups or water molecules. This arrangement leads to the formation of sheets parallel to (\overline{1}01), whereby the hydrophobic 2-methylpropanyl groups of the anions are oriented above and below the hydrophilic sheets to form a layered structure. Within a sheet, hydrogen bonds of the type Owater—H...O are formed, whereas the hydrophobic groups between adjacent layers interact through van der Waals forces.


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