The structure of μ4-oxo-hexa-μ-chloro-tetrakis{(dimethyl sulfoxide)copper(II)}. dimethyl sulfide

1989 ◽  
Vol 67 (3) ◽  
pp. 551-554 ◽  
Author(s):  
Sydney Brownstein ◽  
Nam Fong Han ◽  
Eric Gabe ◽  
Florence Lee
Keyword(s):  
Crystal Structure ◽  
Carbon Tetrachloride ◽  
Dimethyl Sulfoxide ◽  
Dimethyl Sulfide ◽  
Cluster Complex ◽  
Copper Cluster ◽  
Copper Metal ◽  
Space Group ◽  
The Individual

μ4-Oxo-hexa-μ-chloro-tetrakis{(dimethyl sulfoxide)copper(II)}•dimethyl sulfide, from the reaction of copper metal, dimethyl sulfoxide, and carbon tetrachloride crystallizes as orange crystals in the orthorhombic noncentrosymmetric space group P212121 with a = 10.5820(20), b = 10.5710(20), and c = 28.255(5) Å and Z = 4. The chirality of the individual molecules is attributed to twists of the planes of the sulfur and carbon atoms of the dimethyl sulfoxide ligands relative to the oxygen–copper–oxygen axes. Keywords: crystal structure, copper cluster complex.

Structural parameters: Analysis of results

2010 ◽  
Author(s):  
Jenny Pickworth Glusker ◽  
Kenneth N. Trueblood
Keyword(s):  
Crystal Structure ◽  
Structural Parameters ◽  
Three Dimensional ◽  
Molecular Geometry ◽  
Unit Cell ◽  
Space Group ◽  
Cell Dimensions ◽  
Information File ◽  
The Individual ◽  
Unit Cell Dimensions

The results of an X-ray structure analysis are coordinates of the individual, chemically identified atoms in each unit cell, the space group (which gives equivalent positions), and displacement parameters that may be interpreted as indicative of molecular motion and/or disorder. Such data obtained from crystal structure analyses may be incorporated into a CIF or mmCIF (Crystallographic Information File or Macromolecular Crystallographic Information File). These ensure that the results of crystal structure analyses are usefully archived. There are many checks that the crystallographer can make to ensure that the CIF or mmCIF file is correctly informative. For example, the automated validation program PLATON (Spek, 2003) checks that all data reported are up to the standards required for publication by the International Union of Crystallography. It does geometrical calculations on the structure, illustrates the results, finds if any symmetry has been missed, investigates any twinning, and checks if the structure has already been reported. We now review the ways in which these atomic parameters can be used to obtain a three-dimensional vision of the entire crystal structure. When molecules crystallize in an orthorhombic, tetragonal, or cubic unit cell it is reasonably easy to build a model using the unit-cell dimensions and fractional coordinates, because all the interaxial angles are 90◦. However, the situation is more complicated if the unit cell contains oblique axes and it is often simpler to convert the fractional crystal coordinates to orthogonal coordinates before calculating molecular geometry. The equations for doing this for bond lengths, interbond angles, and torsion angles are presented in Appendix 12. If the reader wishes to compute interatomic distances directly, this is also possible if one knows the cell dimensions (a, b, c, ∝ , β , γ ,), the fractional atomic coordinates (x, y, z for each atom), and the space group.

scholarly journals Zero-obliquity twin lattice quasi-symmetry threefold twinning in 1-{(R)-1-[(3-oxo-2-isoindolinoyl)methyl]-2-propenyl}-5-methyl-2,3-indolinedione

2020 ◽  
Vol 76 (4) ◽  
pp. 643-649
Author(s):  
Massimo Nespolo ◽  
Rebecca W. Smaha ◽  
Sean Parkin
Keyword(s):  
Crystal Structure ◽  
Point Group ◽  
Space Group ◽  
Individual Domain ◽  
Index 2 ◽  
The One ◽  
The Individual

Threefold twinning in 1-{(R)-1-[(3-oxo-2-isoindolinoyl)methyl]-2-propenyl}-5-methyl-2,3-indolinedione, C21H16N2O4, has been reported recently [Trost et al. (2020). Org. Lett. 22, 2584–2589] but the twin characterization was not published. This twinning presents several interesting features. The crystal structure is monoclinic, but its lattice is metrically strongly pseudo-orthorhombic and underpins a strongly pseudo-hexagonal sublattice. Several possible twin laws are compatible with these metric specializations, among which the one found experimentally corresponds to a trichromatic point group. Twinning is by reticular pseudo-merohedry with twin index 2 and zero obliquity but a non-zero twin misfit. The twin lattice coincides with the pseudo-hexagonal sublattice of the individual domain, which justifies the adoption of the unconventional setting B21 of the space group.

Crystal structure of an inclusion complex between chiral monoaza-15-crown-5 and S(–)-1-phenyl-ethyl ammonium percholorate

2003 ◽  
Vol 218 (5) ◽  
Author(s):  
Süheyla Özbey ◽  
F. B. Kaynak ◽  
M. Toğrul ◽  
N. Demirel ◽  
H. Hoşgören
Keyword(s):  
Crystal Structure ◽  
Inclusion Complex ◽  
Single Crystal ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
New Type

AbstractA new type of inclusion complex, S(–)-1 phenyl ethyl ammonium percholorate complex of R-(–)-2-ethyl - N - benzyl - 4, 7, 10, 13 - tetraoxa -1- azacyclopentadecane, has been prepared and studied by NMR, IR and single crystal X-ray diffraction techniques. The compound crystallizes in space group

scholarly journals Molekül- und Kristallstruktur von 1.1-Dimethylsilylentitanocendichlorid, (CH3)2Si(C5H4)2TiCl2 / Molecular and Crystal Structure of l,r-Dimethylsilylene Titanocene Dichloride, (CH3)2Si(C5H4)2TiCl2

1981 ◽  
Vol 36 (10) ◽  
pp. 1208-1210 ◽  
Author(s):  
Hartmut Köpf ◽  
Joachim Pickardt
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Structure Determination ◽  
Titanocene Dichloride ◽  
Molecular And Crystal Structure ◽  
Monoclinic Space Group ◽  
Crystal Data ◽  
Space Group ◽  
X Ray ◽  
Structural Dimensions

Abstract The molecular structure of the bridged [1]-titanocenophane 1,1'-dimethylsilylene titanocene dichloride, (CH3)2Si(C5H4)2TiCl2, has been investigated by an X-ray structure determination. Crystal data: monoclinic, space group C2/c, Z = 4, a = 1332.9(3), 6 = 988.7(3), c = 1068.9(3) pm, β = 113.43(2)°. The results are compared with the structural dimensions of similar compounds: 1,1'-methylene titanocene dichloride, CH2(C5H4)TiCl2, with the unbridged titanocene dichloride, (C5H5)2TiCl2 and the ethylene-bridged compound (CH2)2(C5H4)2TiCl2

Synthesis, Crystal Structure And Spectroscopic Studies Of A Mixed Ligand Copper (Ii) Complex: Trans-Bis(Succinimidato)-Bis(Benzylamino)Cu(Ii)

2006 ◽  
Vol 61 (8) ◽  
pp. 979-982 ◽  
Author(s):  
Murat Taş ◽  
Hanife Saraçoğlu ◽  
Hümeyra Bati ◽  
Nezihe Çalışkan ◽  
Orhan Büyükgüngör
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Spectroscopic Studies ◽  
Mixed Ligand ◽  
Interplanar Angle ◽  
Space Group ◽  
Square Planar

The molecules of the title compound, [Cu(C11H13N2O2)2], lie across centres of inversion in space group P21/c and are linked by intermolecular N-H···O and C-H···O hydrogen bonds. The central Cu atom has a slightly distorted square-planar coordination comprised of four N atoms. Cu-N bond distances are 1.975(2) and 2.020(2) Å . The interplanar angle between the phenyl and succinimidato ring is 87.34(10)°

Crystal structure determination of the conformation of two bicyclo[3.3.1]nonan-ones

1985 ◽  
Vol 63 (6) ◽  
pp. 1166-1169 ◽  
Author(s):  
John F. Richardson ◽  
Ted S. Sorensen
Keyword(s):  
Crystal Structure ◽  
Direct Methods ◽  
Chair Conformation ◽  
Molecular Structures ◽  
Boat Conformation ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Final Agreement

The molecular structures of exo-7-methylbicyclo[3.3.1]nonan-3-one, 3, and the endo-7-methyl isomer, 4, have been determined using X-ray-diffraction techniques. Compound 3 crystallizes in the space group [Formula: see text] with a = 15.115(1), c = 7.677(2) Å, and Z = 8 while 4 crystallizes in the space group P21 with a = 6.446(1), b = 7.831(1), c = 8.414(2) Å, β = 94.42(2)°, and Z = 2. The structures were solved by direct methods and refined to final agreement factors of R = 0.041 and R = 0.034 for 3 and 4 respectively. Compound 3 exists in a chair–chair conformation and there is no significant flattening of the chair rings. However, in 4, the non-ketone ring is forced into a boat conformation. These results are significant in interpreting what conformations may be present in the related sp2-hybridized carbocations.

scholarly journals Bis(dicyanamido-κN)tetrakis(pyridine-κN)nickel(II)

2012 ◽  
Vol 68 (6) ◽  
pp. m745-m745
Author(s):  
Susanne Wöhlert ◽  
Mario Wriedt ◽  
Inke Jess ◽  
Christian Näther
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Space Group ◽  
Pyridine Ligands ◽  
Anionic Ligands

In the crystal structure of the title compound, [Ni(C2N3)2(C5H5N)4], the NiII cations are coordinated by four pyridine ligands and two dicyanamide anions into discrete complexes. The shortest Ni...Ni separation is 8.1068 (10) Å. The structure is pseudo-centrosymmetric and can also be refined in the space group C2/c in which both anionic ligands are strongly disordered and the refinement leads to significantly poorer reliability factors.

2,4-Diamino-6-phenyl-1,3,5-triazin-1-ium nitrate: intriguing crystal structure with high Z′/Z′′ and hydrogen bond numbers and Hirshfeld surface analysis of intermolecular interactions

CrystEngComm ◽  
2021 ◽  
Author(s):  
Nicoleta Caimac ◽  
Elena Melnic ◽  
Diana Chisca ◽  
Marina S. Fonari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Ionic Species ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Space Group

The title compound crystallises in the triclinic centrosymmetric space group P1̄ with an intriguing high number of crystallographically unique binary salt-like adducts (Z′ = 8) and a total number of ionic species (Z′′ = 16) in the asymmetric unit.

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