Crystal structure of phosphonium carboxylate complexes. The role of the metal coordination geometry, ligand conformation and hydrogen bonding

CrystEngComm ◽  
2014 ◽  
Vol 16 (38) ◽  
pp. 9010-9024 ◽  
Author(s):  
Irina Galkina ◽  
Artem Tufatullin ◽  
Dmitry Krivolapov ◽  
Yuliya Bakhtiyarova ◽  
Dinara Chubukaeva ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Metal Coordination ◽  
Coordination Geometry ◽  
Carboxylate Complexes ◽  
Ligand Conformation

The first three-dimensional FeIII–SrIIheterometallic coordination polymer: poly[[diaquatetrakis(μ3-pyridine-2,3-dicarboxylato)diiron(III)strontium(II)] dihydrate]

2015 ◽  
Vol 71 (10) ◽  
pp. 903-907 ◽  
Author(s):  
Yongfeng Yang ◽  
Tao Li ◽  
Yanmei Chen
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Coordination Polymer ◽  
Three Dimensional ◽  
Octahedral Geometry ◽  
Distorted Octahedral Geometry ◽  
Water Molecules ◽  
Coordination Geometry ◽  
One Dimensional ◽  
Distorted Octahedral

The title compound, poly[[diaqua-1κ2O-tetrakis(μ3-pyridine-2,3-dicarboxylato)-2:1:2′κ10N,O2:O2′,O3:O3′;2:1:2′κ8O3:O3′:N,O2-diiron(III)strontium(II)] dihydrate], {[Fe2Sr(C7H3O4)4(H2O)2]·2H2O}n, which has triclinic (P\overline{1}) symmetry, was prepared by the reaction of pyridine-2,3-dicarboxylic acid, SrCl2·6H2O and Fe(OAc)2(OH) (OAc is acetate) in the presence of imidazole in water at 363 K. In the crystal structure, the pyridine-2,3-dicarboxylate (pydc2−) ligand exhibits μ3-η1,η1:η1:η1and μ3-η1,η1:η1,η1:η1coordination modes, bridging two FeIIIcations and one SrIIcation. The SrIIcation, which is located on an inversion centre, is eight-coordinated by six O atoms of four pydc2−ligands and two water molecules. The coordination geometry of the SrIIcation can be best described as distorted dodecahedral. The FeIIIcation is six-coordinated by O and N atoms of four pydc2−ligands in a slightly distorted octahedral geometry. Each FeIIIcation bridges two neighbouring FeIIIcations to form a one-dimensional [Fe2(pydc)4]nchain. The chains are connected by SrIIcations to form a three-dimensional framework. The topology type of this framework istfj. The structure displays O—H...O and C—H...O hydrogen bonding.

(Pentane-2,4-dionato-κ2O,O′)(pyridin-2-amine-κN1)copper(II) and (pentane-2,4-dionato-κ2O,O′)(pyrimidin-2-amine-κN1)copper(II)

2012 ◽  
Vol 68 (3) ◽  
pp. m64-m68 ◽  
Author(s):  
Franc Perdih
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Schiff Base ◽  
Hydrogen Bonds ◽  
Point Of View ◽  
Metal Coordination ◽  
Π Interactions ◽  
Schiff Base Formation ◽  
Base Formation ◽  
Amine Ligand

The title compounds, [Cu(C5H7O2)2(C5H6N2)], (I), and [Cu(C5H7O2)2(C4H5N3)], (II), were prepared by the reaction of bis(pentane-2,4-dionato-κ2O,O′)copper(II) with pyridin-2-amine and pyrimidin-2-amine, respectively. From a chemical point of view, it is interesting that no Schiff base formation was observed. The compounds are isostructural, with both having a square-pyramidal coordination of the CuIIatom and intramolecular N—H...O hydrogen bonding. The additional N atom of the pyrimidin-2-amine ligand is not involved in hydrogen bonding or in metal coordination. In the crystal structure, chelate rings are involved in π–π interactions and molecules of (I) are linked togetherviaN—H...O hydrogen bonds.

catena-Poly[[dichlorozinc(II)]-μ-1,2-di-4-pyridylethylene-κ2 N:N′]

2007 ◽  
Vol 63 (3) ◽  
pp. m717-m718 ◽  
Author(s):  
Chuang-Ye Qin ◽  
Jing-Wei Xu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Compound ◽  
Polymeric Chain ◽  
Coordination Geometry ◽  
Inversion Center ◽  
Tetrahedral Coordination

In the title compound, [ZnCl2(C12H10N2)] n , the ZnII ion displays a tetrahedral coordination geometry. Each 1,2-di-4-pyridylethylene ligand is located on an inversion center and bridges ZnII ions, forming a zigzag polymeric chain. Weak C—H...Cl hydrogen bonding is observed in the crystal structure.

scholarly journals Aquabis(2-amino-1,3-thiazole-4-acetato-κ2O,N3)nickel(II)

2009 ◽  
Vol 65 (6) ◽  
pp. m666-m666 ◽  
Author(s):  
Qiu-Fen He ◽  
Dong-Sheng Li ◽  
Jun Zhao ◽  
Xi-Jun Ke ◽  
Cai Li
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Water Molecule ◽  
Title Compound ◽  
Rotation Axis ◽  
Coordination Geometry ◽  
Π Stacking ◽  
Centroid Distance ◽  
Coordination Plane

In the crystal structure of the title compound, [Ni(C5H5N2O2S)2(H2O)], the NiIIcation is located on a twofold rotation axis and chelated by two 2-amino-1,3-thiazole-4-acetate (ata) anions in the basal coordination plane; a water molecule located on the same twofold rotation axis completes the distorted square-pyramidal coordination geometry. Intermolecular O—H...O and N—H...O hydrogen bonding, as well as π–π stacking between parallel thiazole rings [centroid–centroid distance 3.531 (8) Å], helps to stabilize the crystal structure.

Molecular modeling of Plasmodium falciparum peptide deformylase and structure-based pharmacophore screening for inhibitors

RSC Advances ◽  
2016 ◽  
Vol 6 (35) ◽  
pp. 29466-29485 ◽  
Author(s):  
Anu Manhas ◽  
Sivakumar Prasanth Kumar ◽  
Prakash Chandra Jha
Keyword(s):  
Plasmodium Falciparum ◽  
Molecular Modeling ◽  
Design Strategy ◽  
Peptide Deformylase ◽  
Metal Coordination ◽  
Coordination Geometry ◽  
Inhibitor Design ◽  
Inhibitor Binding ◽  
Pharmacophore Screening

The role of metal coordination geometry and actinonin (inhibitor) binding was examined to develop pharmacophore-based inhibitor design strategy forPlasmodium falciparumpeptide deformylase.

scholarly journals Crystal structure of the fluorescent protein fromDendronephthyasp. in both green and photoconverted red forms

2016 ◽  
Vol 72 (8) ◽  
pp. 922-932 ◽  
Author(s):  
Nadya V. Pletneva ◽  
Sergei Pletnev ◽  
Alexey A. Pakhomov ◽  
Rita V. Chertkova ◽  
Vladimir I. Martynov ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Blue Light ◽  
Considerable Increase ◽  
Fluorescent Protein ◽  
Fluorescent Proteins ◽  
Three Dimensional ◽  
Red Shift ◽  
Peptide Backbone

The fluorescent protein fromDendronephthyasp. (DendFP) is a member of the Kaede-like group of photoconvertible fluorescent proteins with a His62-Tyr63-Gly64 chromophore-forming sequence. Upon irradiation with UV and blue light, the fluorescence of DendFP irreversibly changes from green (506 nm) to red (578 nm). The photoconversion is accompanied by cleavage of the peptide backbone at the Cα—N bond of His62 and the formation of a terminal carboxamide group at the preceding Leu61. The resulting double Cα=Cβbond in His62 extends the conjugation of the chromophore π system to include imidazole, providing the red fluorescence. Here, the three-dimensional structures of native green and photoconverted red forms of DendFP determined at 1.81 and 2.14 Å resolution, respectively, are reported. This is the first structure of photoconverted red DendFP to be reported to date. The structure-based mutagenesis of DendFP revealed an important role of positions 142 and 193: replacement of the original Ser142 and His193 caused a moderate red shift in the fluorescence and a considerable increase in the photoconversion rate. It was demonstrated that hydrogen bonding of the chromophore to the Gln116 and Ser105 cluster is crucial for variation of the photoconversion rate. The single replacement Gln116Asn disrupts the hydrogen bonding of Gln116 to the chromophore, resulting in a 30-fold decrease in the photoconversion rate, which was partially restored by a further Ser105Asn replacement.

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