scholarly journals Halide Ion Embraces in Tris(2,2′-bipyridine)metal Complexes

Crystals ◽  
2020 ◽  
Vol 10 (8) ◽  
pp. 671
Author(s):  
Edwin C. Constable ◽  
Catherine E. Housecroft
Keyword(s):  
Metal Complexes ◽  
Cambridge Structural Database ◽  
Structural Motif ◽  
Halide Ions ◽  
Structural Database ◽  
Short Contacts

An analysis of the [M(bpy)3]n+ (bpy = 2,2′-bipyridine) complexes with halide counterions in the Cambridge Structural Database reveals a common structural motif in two thirds of the compounds. This interaction involves the formation of 12 short C–H…X contacts between halide ions lying within sheets of the cations and H-3 and H-3′ of six [M(bpy)3]n+ complex cations. A second motif, also involving 12 short contacts, but with H-6 and H-5, is identified between halide ions lying between sheets of the [M(bpy)3]n+ cations.

scholarly journals Hydrogen Bonds with BF4− Anion as a Proton Acceptor

Crystals ◽  
2020 ◽  
Vol 10 (6) ◽  
pp. 460 ◽  
Author(s):  
Sławomir J. Grabowski
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Intermolecular Interactions ◽  
Lewis Base ◽  
Cambridge Structural Database ◽  
Proton Acceptor ◽  
Strength Of Interaction ◽  
Structural Database ◽  
Short Contacts ◽  
Base Properties

The BF4− anion is characterised by weak Lewis base properties; it is usually classified as a “non-coordinating anion”. The searches through the Cambridge Structural Database (CSD) were performed and it was found that the BF4− anion often occurs in crystal structures and it is involved in numerous intermolecular interactions; hydrogen bonds are the majority of them. The hydrogen bonds involving the BF4− anion as a proton acceptor are closer to linearity with the increase of the strength of interaction that is in line with the tendency known for other hydrogen bonds. However, even for short contacts between the proton and the Lewis base centre, slight deviations from linearity occur. The MP2/aug-cc-pVTZ calculations on the BF4−…HCN complex and on the BF4−…(HCN)4 cluster were also carried out to characterise corresponding C-H…F hydrogen bonds; such interactions often occur in crystal structures.

Using cluster analysis to study transition-metal geometries: four-coordinate complexes with two salicylaldiminato or related ligands

2007 ◽  
Vol 63 (4) ◽  
pp. 612-620 ◽  
Author(s):  
Andrew Parkin ◽  
Gordon Barr ◽  
Anna Collins ◽  
Wei Dong ◽  
Christopher J. Gilmore ◽  
...  
Keyword(s):  
Cluster Analysis ◽  
Transition Metal ◽  
Metal Complexes ◽  
Prior Knowledge ◽  
Transition Metal Complexes ◽  
Cambridge Structural Database ◽  
Metal Coordination ◽  
Coordination Geometry ◽  
Geometric Similarity ◽  
Structural Database

Cluster analysis is shown to be an effective method to analyse and classify metal coordination geometry in a very large number of four-coordinate bis-salicylaldimato (or bis-β-iminoketonate) transition-metal complexes available in the Cambridge Structural Database. The methods described require no prior knowledge of chemistry to be input; retrieved structures are automatically clustered into groups based purely on the geometric similarity of the fragments and these groupings can then be interpreted by the structural chemist.

scholarly journals Cis versus trans arrangement of dithiocarbazate ligands in bis-chelated Ni and Cu complexes

2020 ◽  
Vol 76 (5) ◽  
pp. 692-696
Author(s):  
Khurshida Begum ◽  
Sabina Begum ◽  
Chanmiya Sheikh ◽  
Ryuta Miyatake ◽  
Ennio Zangrando
Keyword(s):  
Metal Complexes ◽  
Schiff Bases ◽  
Cambridge Structural Database ◽  
Geometrical Parameters ◽  
Acta Cryst ◽  
Square Planar ◽  
Structural Database ◽  
Planar Geometries ◽  
Cu Complexes

The structures are described of two bis-chelated metal complexes of nickel(II) and copper(II) with S-n-hexyl 3-(1-phenylethylidene)dithiocarbazate Schiff bases in a cis configuration, namely, bis[S-n-hexyl 3-(1-phenylethylidene)dithiocarbazato-κ2 N 3,S]nickel(II), [Ni(C15H21N2S2)2], and bis[S-n-hexyl 3-(1-phenylethylidene)dithiocarbazato-κ2 N 3,S]copper(II), [Cu(C15H21N2S2)2]. In both complexes, the metals have distorted square-planar geometries. A search in the Cambridge Structural Database [Groom et al. (2016). Acta Cryst. B72, 171–179] for bis-chelated nickel(II) and copper(II) complexes with similar Schiff bases retrieved 55 and 36 hits for the two metals, respectively. An analysis of the geometrical parameters of complexes showing cis and trans configurations is reported and the values compared with those for the complexes described in this work.

The structure of 1,2,4,4,6-pentaphenyl-1,4-dihydropyridine

1990 ◽  
Vol 55 (8) ◽  
pp. 2059-2065 ◽  
Author(s):  
Jaroslav Vojtěchovský ◽  
Jindřich Hašek ◽  
Jiří Ječný ◽  
Karel Huml
Keyword(s):  
Title Compound ◽  
Cambridge Structural Database ◽  
Boat Conformation ◽  
Planar Conformation ◽  
Structural Database ◽  
Independent Molecules ◽  
Dihydropyridine Ring

Title compound is triclinic, Mr = 461.60; P1, a = 9.158(1), b = 16.062(3), c = 19.472(3) Å, α = 110.69(1)°, β = 89.70(1)°, γ = 103.17(1)°, V = 2 600(1) Å3, Z = 4, Do = 1.15(3), Dc = 1.179(1) Mg m-3, λ(CuKα) = 1.5418 Å, μ = 0.509 mm-1, F(000) = 976 K, R = 0.040 for 8 059 unique observed reflections. Both symmetrically independent molecules show a different geometry of the 1,4-dihydropyridine ring: either the boat conformation with apexes C(sp3), N and boat angles 14.7(3)° and 10.3(2)° respectively, or the planar conformation. The conformation has been compared with similar dihydropyridines obtained from Cambridge Structural Database.

scholarly journals Targeted classification of metal–organic frameworks in the Cambridge structural database (CSD)

2020 ◽  
Vol 11 (32) ◽  
pp. 8373-8387 ◽  
Author(s):  
Peyman Z. Moghadam ◽  
Aurelia Li ◽  
Xiao-Wei Liu ◽  
Rocio Bueno-Perez ◽  
Shu-Dong Wang ◽  
...  
Keyword(s):  
Surface Chemistry ◽  
Specific Surface ◽  
Large Scale ◽  
Metal Cluster ◽  
Metal Organic Frameworks ◽  
Cambridge Structural Database ◽  
Metal Organic ◽  
Structural Database

Large-scale targeted exploration of metal–organic frameworks (MOFs) with characteristics such as specific surface chemistry or metal-cluster family has not been investigated so far.

Applications of the Cambridge Structural Database to molecular inorganic chemistry

2002 ◽  
Vol 58 (3) ◽  
pp. 398-406 ◽  
Author(s):  
A. Guy Orpen
Keyword(s):  
Inorganic Chemistry ◽  
Structural Data ◽  
Cambridge Structural Database ◽  
High Quality ◽  
Computational Data ◽  
Inorganic Complexes ◽  
Fundamental Research ◽  
Structural Database ◽  
Structure Correlation ◽  
Molecular Dimensions

Applications of the data in the Cambridge Structural Database (CSD) to knowledge acquisition and fundamental research in molecular inorganic chemistry are reviewed. Various classes of application are identified, including the derivation of typical molecular dimensions and their variability and transferability, the derivation and testing of theories of molecular structure and bonding, the identification of reaction paths and related conformational analyses based on the structure correlation hypothesis, and the identification of common and presumably energetically favourable intermolecular interactions. In many of these areas, the availability of plentiful structural data from the CSD is set against the emergence of high-quality computational data on the geometry and energy of inorganic complexes.

Spacer conformation in biologically active molecules

2004 ◽  
Vol 76 (5) ◽  
pp. 959-964 ◽  
Author(s):  
J. Karolak-Wojciechowska ◽  
A. Fruzinski
Keyword(s):  
Statistical Data ◽  
Population Analysis ◽  
Cambridge Structural Database ◽  
Biologically Active ◽  
Aliphatic Chain ◽  
X Ray ◽  
Flexible Spacer ◽  
Conformational Preferences ◽  
Structural Database ◽  
The One

Based on our contemporary studies on the structures of biologically active molecules, we focus our attention on the aliphatic chain and its conformation. That flexible spacer definitely influenced the balanced position of all pharmacophoric points in molecules of biological ligands. The one atomic linker and two or three atomic spacers with one heteroatom X =O, S, CH2, NH have been taken into account. The conformational preferences clearly depend on the heteroatom X. In the discussion, we utilize our own X-ray data, computation chemistry methods, population analysis, and statistical data from the Cambridge Structural Database (CSD).

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