Journal ArticleDOI
Mercury: visualization and analysis of crystal structures
Clare F. Macrae,Paul R. Edgington,Patrick McCabe,Elna Pidcock,Greg P. Shields,Robin Taylor,Matthew Towler,Jacco van de Streek +7 more
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TLDR
Mercury as discussed by the authors is a crystal structure visualization program that allows to display multiple structures simultaneously and overlay them, which can be used for comparison between crystal structures and to overlay them in a table or spreadsheets.Abstract:
Since its original release, the popular crystal structure visualization program Mercury has undergone continuous further development. Comparisons between crystal structures are facilitated by the ability to display multiple structures simultaneously and to overlay them. Improvements have been made to many aspects of the visual display, including the addition of depth cueing, and highly customizable lighting and background effects. Textual and numeric data associated with structures can be shown in tables or spreadsheets, the latter opening up new ways of interacting with the visual display. Atomic displacement ellipsoids, calculated powder diffraction patterns and predicted morphologies can now be shown. Some limited molecular-editing capabilities have been added. The object-oriented nature of the C++ libraries underlying Mercury makes it easy to re-use the code in other applications, and this has facilitated three-dimensional visualization in several other programs produced by the Cambridge Crystallographic Data Centre.read more
Citations
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Suppressing of slow magnetic relaxation in tetracoordinate Co(II) field-induced single-molecule magnet in hybrid material with ferromagnetic barium ferrite
TL;DR: The novel field-induced single-molecule magnet based on a tetracoordinate mononuclear heteroleptic Co(II) complex involving two heterocyclic benzimidazole (bzi) and two thiocyanido ligands, (CoL4), was prepared and thoroughly characterized, resulting in the spin reversal energy barrier U = 14.7 cm−1, which is in good agreement with theoretical prediction.
Journal ArticleDOI
Homo- and heterobinuclear Cu2+ and Zn2+ complexes of abiotic cyclic hexaazapyridinocyclophanes as SOD mimics
Raquel Belda,Salvador Blasco,Begoña Verdejo,Hermas R. Jiménez,Antonio Doménech-Carbó,Conxa Soriano,Julio Latorre,Carmen Terencio,Enrique García-España +8 more
TL;DR: Paramagnetic NMR data suggest that imidazole coordinates to the Cu²⁺ ions as a bridging ligand in a wide pH range, and some of the lowest values so far reported for SOD mimics are obtained.
Journal ArticleDOI
Energy framework approach to the supramolecular reactions: interplay of the secondary bonding interaction in Ph2E2 (E = Se, Te)/p-I-C6F4-I co-crystals
Yury V. Torubaev,Dhirendra K. Rai,Ivan V. Skabitsky,Srimanta Pakhira,Srimanta Pakhira,Artem O. Dmitrienko +5 more
TL;DR: In this paper, the supramolecular reaction of diphenyl dichalcogenides Ph2E2 with the halogen bond donor 1,4-diiodotetrafluorobenzene (p-DITFB) can be considered as the insertion of p-DIT FB molecules between the Ph 2E2 chains in such a way that I−E and I−π(Ph) halogen bonds come in place of E−E or Te−π (Ph) chains, which are responsible for the close packing of these chains in the parent
Journal ArticleDOI
Metal ion-controlled self-assembly using pyrimidine hydrazone molecular strands with terminal hydroxymethyl groups: a comparison of Pb(II) and Zn(II) complexes.
TL;DR: Metal complexation studies were performed with the ditopic pyrimidine-hydrazone (pym-hyz) strand 6-hydroxymethylpyridine-2-carboxaldehyde to examine the ability of 1 to form various supramolecular architectures.
Journal ArticleDOI
Structural diversity and catalytic properties in a family of Ag(I)-benzotriazole based coordination compounds
TL;DR: In this paper, the coordination chemistry of a series of semirigid benzotriazole-based ligands (L1-L3) along with the low coordination number but versatile AgI ions was studied.
References
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Journal ArticleDOI
Retrieval of Crystallographically-Derived Molecular Geometry Information
Ian J. Bruno,Jason C. Cole,Magnus Kessler,Jie Luo,W. D. Sam Motherwell,Lucy H. Purkis,Barry Smith,Robin Taylor,Richard I. Cooper,Stephanie E. Harris,A. Guy Orpen +10 more
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On the handling of atomic anisotropic displacement parameters
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