Synthesis of Double and Quadruple Butterfly Fe/E Cluster Complexes via a New Type of Selenium-Centered Anions (μ-RE)(μ-Se-)[Fe2(CO)6]2(μ4-Se) (E = S, Se, Te) Derived from Novel Reaction of [(μ-RE)(μ-CO)[Fe2(CO)6]-with (μ-Se2)Fe2(CO)6. Crystal Structures ofμ4-Se-Containing Double Clusters (μ-EtS)(μ-PhCH2Se)[Fe2(CO)6]2(μ4-Se), (μ-p-MeC6H4Se)(μ-MeSe)[Fe2(CO)6]2(μ4-Se), and (μ-p-MeC6H4Te)(μ-MeSe)[Fe2(CO)6]2(μ4-Se)

Titanium-oxo clusters (TOCs), as a new type of molecular functional materials, have become one of the key research contents due to their novel structures and fascinating properties. Herein, two new...

Download Full-text

Transferable force field for crystal structure predictions, investigation of performance and exploration of different rescoring strategies using DFT-D methods

Acta Crystallographica Section B Structural Science Crystal Engineering and Materials ◽

10.1107/s2052520616006831 ◽

2016 ◽

Vol 72 (4) ◽

pp. 460-476 ◽

Cited By ~ 4

Author(s):

Anders Broo ◽

Sten O. Nilsson Lill

Keyword(s):

Crystal Structure ◽

Force Field ◽

Crystal Structures ◽

Density Functional ◽

Geometry Optimization ◽

Field Methods ◽

Functional Theory ◽

Ranking List ◽

Drug Molecules ◽

New Type

A new force field, here called AZ-FF, aimed at being used for crystal structure predictions, has been developed. The force field is transferable to a new type of chemistry without additional training or modifications. This makes the force field very useful in the prediction of crystal structures of new drug molecules since the time-consuming step of developing a new force field for each new molecule is circumvented. The accuracy of the force field was tested on a set of 40 drug-like molecules and found to be very good where observed crystal structures are found at the top of the ranked list of tentative crystal structures. Re-ranking with dispersion-corrected density functional theory (DFT-D) methods further improves the scoring. After DFT-D geometry optimization the observed crystal structure is found at the leading top of the ranking list. DFT-D methods and force field methods have been evaluated for use in predicting properties such as phase transitions upon heating, mechanical properties or intrinsic crystalline solubility. The utility of using crystal structure predictions and the associated material properties in risk assessment in connection with form selection in the drug development process is discussed.

Download Full-text

Structural and bonding features of the methoxymethylidyne ligand in cluster complexes. X-ray crystal structures of Co3(.mu.3-COCH3)(CO)9 and Fe3(.mu.3-COCH3)(.mu.-CO)2(CO)6(.eta.-C5H5)

Organometallics ◽

10.1021/om00147a022 ◽

1987 ◽

Vol 6 (4) ◽

pp. 819-829 ◽

Cited By ~ 14

Author(s):

Alison A. Aitchison ◽

Louis J. Farrugia

Keyword(s):

Crystal Structures ◽

Cluster Complexes ◽

X Ray

Download Full-text

Novel inorganic polymeric compounds based on the Re4 chalcocyanide cluster complexes: synthesis and crystal structures of Mn2[Re4Se4(CN)12]·6H2O, Cd2[Re4Te4(CN)12]·6H2O, Cu2[Re4Te4(CN)12]·4H2O and K4Re4Se4(CN)12·6H2O

Polyhedron ◽

10.1016/s0277-5387(01)00735-5 ◽

2001 ◽

Vol 20 (9-10) ◽

pp. 969-974 ◽

Cited By ~ 28

Author(s):

Yuri V. Mironov ◽

Alexander V. Virovets ◽

William S. Sheldrick ◽

Vladimir E. Fedorov

Keyword(s):

Crystal Structures ◽

Cluster Complexes ◽

Polymeric Compounds

Download Full-text

Syntheses, crystal structures, magnetochemistry and catechol oxidase activity of a tetracopper(ii) compound and a new type of dicopper(ii)-based 1D coordination polymer

New Journal of Chemistry ◽

10.1039/c7nj00286f ◽

2017 ◽

Vol 41 (11) ◽

pp. 4689-4701 ◽

Cited By ~ 13

Author(s):

Leena Mandal ◽

Shuvankar Mandal ◽

Sasankasekhar Mohanta

Keyword(s):

Schiff Base ◽

Coordination Polymer ◽

Crystal Structures ◽

Schiff Base Ligand ◽

Oxidase Activity ◽

Catechol Oxidase ◽

Tetranuclear Cluster ◽

One Dimensional ◽

1D Coordination Polymer ◽

New Type

One phenoxo–hydroxo bridged tetranuclear cluster and one phenoxo-µ1,1-azido-µ1,3-azido bridged one-dimensional coordination polymer of copper(ii) derived from a Schiff base ligand are described.

Download Full-text