Related Experiment Video
Updated: May 28, 2025
X-ray Powder Diffraction in Conservation Science: Towards Routine Crystal Structure Determination of Corrosion Products on Heritage Art Objects
Published on: June 8, 2016
Crystal structure and Hirshfeld surface analysis of a new polymorph of chlorido-bis-(1,10-phenan-throline-κ2
Maksym O Plutenko1, Oleksandr S Vynohradov1, Matti Haukka2
1Department of Chemistry National Taras Shevchenko University Volodymyrska Street 64 01601 Kyiv Ukraine.
Abstract:
The title salt (systematic name: 2-methyl-4-oxo-3,4-dihydroquinazolin-1-ium chloride), [CuCl(C12H8N2)2](ClO4), is comprised of a mononuclear complex cation [Cu(phen)2Cl]+ (phen is 1,10-phenanthroline) and a perchlorate anion, ClO4 -, both with point group symmetry 2. The CuII atom has a slightly distorted trigonal-bipyramidal coordination environment, defined by a N4Cl coordination set with the Cl atom and two N atoms at the equatorial sites. In the crystal, each phen ring is parallel to neighboring phen rings. The resulting significant π-π stacking inter-actions lead to zigzag chains extending parallel to [001]. Hirshfeld surface analysis suggests that the most important contributions to the surface contacts are from H⋯H (32.1%), H⋯C/C⋯H (18.2%), H⋯O/O⋯H (14.6%), H⋯Cl/Cl⋯H (12.7%) and C⋯C (10.6%) inter-actions.
Related Concept Videos
02:42Ionic Crystal Structures
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
02:58Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
02:42Valence Bond Theory
02:57Coordination Number and Geometry
02:27Predicting Molecular Geometry