scholarly journals An investigation of polyhedral deformation in two mixed-metal diarsenates: SrZnAs2O7and BaCuAs2O7

2015 ◽  
Vol 71 (4) ◽  
pp. 330-337 ◽  
Author(s):  
Sabina Kovač ◽  
Ljiljana Karanović ◽  
Tamara Đorđević
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
General Formula ◽  
Three Dimensional ◽  
X Ray Diffraction ◽  
Hydrothermal Conditions ◽  
X Ray ◽  
Open Framework ◽  
Geometrical Characteristics ◽  
Barium Copper

Two isostructural diarsenates, SrZnAs2O7(strontium zinc diarsenate), (I), and BaCuAs2O7[barium copper(II) diarsenate], (II), have been synthesized under hydrothermal conditions and characterized by single-crystal X-ray diffraction. The three-dimensional open-framework crystal structure consists of corner-sharingM2O5(M2 = Zn or Cu) square pyramids and diarsenate (As2O7) groups. Each As2O7group shares its five corners with five differentM2O5square pyramids. The resulting framework delimits two types of tunnels aligned parallel to the [010] and [100] directions where the large divalent nine-coordinatedM1 (M1 = Sr or Ba) cations are located. The geometrical characteristics of theM1O9,M2O5and As2O7groups of known isostructural diarsenates, adopting the general formulaM1IIM2IIAs2O7(M1II= Sr, Ba, Pb;M2II= Mg, Co, Cu, Zn) and crystallizing in the space groupP21/n, are presented and discussed.

scholarly journals X-Ray Single Crystal Structural Analysis of Magnetically Oriented Microcrystals

2014 ◽  
Vol 70 (a1) ◽  
pp. C1138-C1138
Author(s):  
Chiaki Tsuboi ◽  
Kazuki Aburaya ◽  
Shingo Higuchi ◽  
Fumiko Kimura ◽  
Masataka Maeyama ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Single Crystal ◽  
Three Dimensional ◽  
Diffraction Measurement ◽  
X Ray Diffraction ◽  
Data Set ◽  
Uv Curable ◽  
X Ray

We have developed magnetically oriented microcrystal array (MOMA) technique that enables single crystal X-ray diffraction analyses from microcrystalline powder. In this method, microcrystals suspended in a UV-curable monomer matrix are there-dimensionally aligned by special rotating magnetic field, followed by consolidation of the matrix by photopolymerization. From thus achieved MOMAs, we have been succeeded in crystal structure analysis for some substances [1, 2]. Though MOMA method is an effective technique, it has some problems as follows: in a MOMA, the alignment is deteriorated during the consolidation process. In addition, the sample microcrystals cannot be recovered from a MOMA. To overcome these problems, we performed an in-situ X-ray diffraction measurement using a three-dimensional magnetically oriented microcrystal suspension (3D MOMS) of L-alanine. An experimental setting of the in-situ X-ray measurement of MOMS is schematically shown in the figure. L-alanine microcrystal suspension was poured into a glass capillary and placed on the rotating unit equipped with a pair of neodymium magnets. Rotating X-ray chopper with 10°-slits was placed between the collimator and the suspension. By using this chopper, it was possible to expose the X-ray only when the rotating MOMS makes a specific direction with respect to the impinging X-ray. This has the same effect as the omega oscillation in conventional single crystal measurement. A total of 22 XRD images of 10° increments from 0° to 220° were obtained. The data set was processed by using conventional software to obtain three-dimensional molecular structure of L-alanine. The structure is in good agreement with that reported for the single crystal. R1 and wR2 were 6.53 and 17.4 %, respectively. RMSD value between the determined molecular structure and the reported one was 0.0045 Å. From this result, we conclude that this method can be effective and practical to be used widely for crystal structure analyses.

SU-79: a novel germanate with 3D 10- and 11-ring channels templated by a square-planar nickel complex

2014 ◽  
Vol 1 (3) ◽  
pp. 278-283 ◽  
Author(s):  
Shiliang Huang ◽  
Jie Su ◽  
Kirsten Christensen ◽  
A. Ken Inge ◽  
Jie Liang ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Electron Diffraction ◽  
Single Crystal ◽  
Nickel Complex ◽  
X Ray Diffraction ◽  
X Ray ◽  
Open Framework ◽  
Square Planar

An open-framework germanate SU-79 was synthesized using nickel complex and amine as the templates. The crystal structure was solved by the combination of rotation electron diffraction (RED) and synchrotron single crystal X-ray diffraction.

A Three-Dimensional Silver(I) Framework Assembled from Nitrilotriacetate

2005 ◽  
Vol 58 (2) ◽  
pp. 115 ◽  
Author(s):  
Chun-Long Chen ◽  
Qian Zhang ◽  
Ji-Jun Jiang ◽  
Qin Wang ◽  
Cheng-Yong Su
Keyword(s):  
Crystal Structure ◽  
Ir Spectroscopy ◽  
Coordination Polymer ◽  
Single Crystal ◽  
Elemental Analysis ◽  
Three Dimensional ◽  
Single Crystal Structure ◽  
X Ray Diffraction ◽  
X Ray ◽  
Coordination Numbers

The reaction of AgCF3CO2 with nitrilotriacetate (NTA) yields the three-dimensional silver(i) coordination polymer {Ag3[N(CH2COO)3]}n 1 which was characterized by means of elemental analysis and IR spectroscopy as well as X-ray diffraction. The single crystal structure shows that the NTA3– anions act as unusual heptadentate 13-coordination agents and the silver(i) atoms exhibit various coordination numbers in the range 3–6.

The crystal structure of galeite, Na15(SO4)5F4Cl

1975 ◽  
Vol 40 (312) ◽  
pp. 357-361 ◽  
Author(s):  
L. Fanfani ◽  
A. Nunzi ◽  
P. F. Zanazzi ◽  
A. R. Zanzari
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Least Squares ◽  
Diffraction Data ◽  
Three Dimensional ◽  
Thermal Parameters ◽  
X Ray Diffraction ◽  
Cell Content ◽  
X Ray ◽  
Structure Factors

SummaryThe crystal structure of galeite from Searles Lake (California) has been determined by means of X-ray diffraction data on a single crystal. A possible structure was derived from that of schairerite on the basis of chemical and lattice analogies and was confirmed by comparison of the observed diffractometric structure factors with the calculated ones. The refinement was performed by least-squares methods employing isotropic thermal parameters and assuming that atoms related by translational pseudosymmetry exhibit equal thermal parameters. The final R value is 0·09. The cell content is 3[Na15(SO4)5F4Cl]; the space group is P31m The lattice dimensions are a 12·197(4)Å, c 13·955(10) Å The marked subcell has P3m1 symmetry and a 7·042Å, c 13·955 Å. The crystal structure of galeite consists of a three-dimensional framework, formed by coordination octahedra around Na+ ions, including tetrahedral holes with sulphur atoms at the centres. The three-dimensional framework can be considered built up by five octahedral sheets (seven sheets can be recognized in schairerite and six in sulphohalite). The very close analogies occurring in the structures of galeite and schairerite are discussed.

scholarly journals Synthesis, crystal structure and study of the crystal packing in the complex bis(4-aminopyridine-κN 1)dichloridocobalt(II)

2017 ◽  
Vol 73 (5) ◽  
pp. 399-406 ◽  
Author(s):  
Olga Carolina Sanchez Montilva ◽  
Federico Movilla ◽  
Maricel Gabriela Rodriguez ◽  
Florencia Di Salvo
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Spectroscopic Techniques ◽  
X Ray Diffraction ◽  
X Ray ◽  
Π Interactions ◽  
Structures And Properties ◽  
Statistical Studies

Despite the large number of reported crystalline structures of coordination complexes bearing pyridines as ligands, the relevance of π–π interactions among these hereroaromatic systems in the stabilization of their supramolecular structures and properties is not very well documented in the recent literature. The title compound, [CoCl2(C5H6N2)2], was obtained as bright-blue crystals suitable for single-crystal X-ray diffraction analysis from the reaction of 4-aminopyridine with cobalt(II) chloride in ethanol. The new complex was fully characterized by a variety of spectroscopic techniques and single-crystal X-ray diffraction. The crystal structure showed a tetrahedral complex stabilized mainly by bidimensional motifs constructed by π–π interactions with large horizontal displacements between the 4-aminopyridine units, and N—H...Cl hydrogen bonds. Other short contacts, such as C—H...Cl interactions, complete the three-dimensional arrangement. The supramolecular investigation was extended by statistical studies using the Cambridge Structural Database and a Hirshfeld surface analysis.

Crystal Structure of the Pyridinium Salt of the Polymeric Tris(thiocyanato)dicuprate(I) Anion

1979 ◽  
Vol 32 (12) ◽  
pp. 2757 ◽  
Author(s):  
CL Raston ◽  
B Walter ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Nitrogen Atom ◽  
Single Crystal ◽  
Title Compound ◽  
Three Dimensional ◽  
Pyridinium Salt ◽  
The Other ◽  
X Ray Diffraction ◽  
X Ray ◽  
Dimensional Network

The title compound, [C5H6N]+ [Cu2(SCN)3]-, has been prepared and its crystal structure determined by single-crystal X-ray diffraction at 295(1) K. Crystals are monoclinic, Cc, a 11.238(7), b 11.644(4), c 10.020(4)Ǻ, β 102.67(3)°, Z 4, the structure being refined to a residual of 0.037 for the 960 'observed' reflections. The structure comprises a three-dimensional network of copper(I) atoms linked by bridging thiocyanate groups, the pyridinium counterions occupying sites in the network cavities. Both copper atoms are four-coordinate, one having an environment of one nitrogen atom [Cu-N, 1.926(9)Ǻ] and three sulfur atoms [Cu-S, 2.319(3), 2.421(3), 2.448(3)Ǻ], while the other is coordinated by two atoms of each type [Cu-N, 1.935(9), 1.947(10); Cu-S, 2.430(3), 2.493(4) Ǻ].

scholarly journals A New Supramolecular Assembly Obtained by Reaction Between Thiosaccharin and Hexamethylenediamine

2007 ◽  
Vol 62 (12) ◽  
pp. 1530-1534
Author(s):  
Enrique J. Baran ◽  
Oscar E. Piro ◽  
Juan Zinczuk
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Ionic Crystal ◽  
Functional Group ◽  
Three Dimensional ◽  
Supramolecular Assembly ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
X Ray ◽  
Anions And Cations

The crystal structure of hexamethylenediammonium bis(thiosaccharinate) dihydrate, [H3N-(CH2)6-NH3](tsac)2 · 2H2O (tsac=C7H4NO2S2, the anion of thiosaccharin), was determined by single-crystal X-ray diffraction. It crystallizes in the monoclinic space group P21/a with Z = 4. The thiosaccharinate moiety is planar and shows small but significant modifications in the bonding of the thioamide functional group as compared with the protonated neutral molecule. The ionic crystal is further stabilized by an extensive H-bonding network, which links the anions and cations into an infinite three-dimensional supramolecular assembly. The FTIR spectrum of the compound is briefly discussed in comparison with those of the neutral constituent molecules.

scholarly journals Pirquitasite, Ag2ZnSnS4

2013 ◽  
Vol 69 (2) ◽  
pp. i8-i9 ◽  
Author(s):  
Benjamin N. Schumer ◽  
Robert T. Downs ◽  
Kenneth J. Domanik ◽  
Marcelo B Andrade ◽  
Marcus J. Origlieri
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
General Formula ◽  
Diffraction Data ◽  
The Other ◽  
Tetragonal Symmetry ◽  
X Ray Diffraction ◽  
X Ray ◽  
Anisotropic Displacement Parameters

Pirquitasite, ideally Ag2ZnSnS4(disilver zinc tin tetrasulfide), exhibits tetragonal symmetry and is a member of the stannite group that has the general formulaA2BCX4, withA= Ag, Cu;B= Zn, Cd, Fe, Cu, Hg;C= Sn, Ge, Sb, As; andX= S, Se. In this study, single-crystal X-ray diffraction data are used to determine the structure of pirquitasite from a twinned crystal from the type locality, the Pirquitas deposit, Jujuy Province, Argentina, with anisotropic displacement parameters for all atoms, and a measured composition of (Ag1.87Cu0.13)(Zn0.61Fe0.36Cd0.03)SnS4. One Ag atom is located on Wyckoff site Wyckoff 2a(symmetry -4..), the other Ag atom is statistically disordered with minor amounts of Cu and is located on 2c(-4..), the (Zn, Fe, Cd) site on 2d(-4..), Sn on 2b(-4..), and S on general site 8g. This is the first determination of the crystal structure of pirquitasite, and our data indicate that the space group of pirquitasite isI-4, rather thanI-42mas previously suggested. The structure was refined under consideration of twinning by inversion [twin ratio of the components 0.91 (6):0.09 (6)].

The Crystal Structure of Potassium Hydrogeniodate (V), KIO3•HIO3

1972 ◽  
Vol 50 (8) ◽  
pp. 1134-1143 ◽  
Author(s):  
G. Kemper ◽  
Aafje Vos ◽  
H. M. Rietveld
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Single Crystal ◽  
Powder Diffraction ◽  
Qualitative Agreement ◽  
Three Dimensional ◽  
Neutron Powder Diffraction ◽  
X Ray Diffraction ◽  
Good Qualitative Agreement ◽  
X Ray

The crystal structure of KIO3•HIO3 has been determined by three-dimensional single crystal X-ray diffraction and by neutron powder diffraction. The crystallographic data are a = 7.025(2), b = 8.206(2), c = 21.839(5) Å, β = 97.98(2)°, space group P21/c, Z = 8 units KIO3•HIO3. The residual [Formula: see text] was 0.048 for 7516 independent X-ray reflections measured on a three-circle diffractometer with Zr-filtered Mo radiation. The results of the present study show good qualitative agreement with the structure recently determined by Chan and Einstein (7). The HIO3 and [Formula: see text] groups are pyramidal, the I—O(H) bonds vary from 1.898 to 1.939(4) Å and the I—O bonds from 1.786 to 1.827(4) Å, these lengths are not corrected for the effects of thermal motion. Strong O—I … O interactions and electrostatic attractions between K+ and Oδ− give slabs of thickness [Formula: see text] The slabs are connected by hydrogen bonds of 2.710 and 2.694 Å.

A monoclinic modification of K3[InCl6]

2006 ◽  
Vol 62 (7) ◽  
pp. i143-i144 ◽  
Author(s):  
Lin Chen ◽  
Bo-Lin Wu ◽  
Xiao-Yi He ◽  
Jin-Xiao Mi
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Diffraction Data ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Solvent Evaporation Method ◽  
X Ray Diffraction ◽  
Monoclinic Modification ◽  
X Ray ◽  
Three Dimensional Structure

The crystal structure of monoclinic tripotassium indium(III) hexachloride, K3[InCl6], obtained by the solvent evaporation method, has been determined from single-crystal X-ray diffraction data. The crystal structure is characterized by isolated [InCl6] octahedra located in the centre of the cell and at the centre of each of the edges of the cell, linked with K+ cations to form a three-dimensional structure.

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