Bond length of perchlorate at different temperatures: X-ray and neutron comparison

The averages (average deviations from the mean are given in square brackets) of uncorrected Cl — O bond distances in a perchlorate anion from an X-ray diffraction analysis of (N-{2-[bis(pyridin-2-ylmethyl)amino]ethyl}pyridine-2-carboxamidato)(nitric oxide)manganese perchlorate acetonitrile disolvate, [Mn(C20H20N5O)(NO)]ClO4 · 2CH3CN or [Mn(PaPy3)(NO)]ClO4 · 2CH3CN, decrease from 1.447   [4]   Å at 10   K to 1.428   [4]   Å at 170   K. The 10   K value is close to the neutron value (1.441   [1]   Å ) at 18   K. Comparisons are made with a second X-ray study at 30   K [1.444   (8)   Å ] and to libration-corrected, density functional theory (DFT), and Cambridge Structural Database (CSD) values.
Source: Acta Crystallographica Section C - Category: Chemistry Authors: Tags: perchlorate crystal structure temperature dependence neutron research papers Source Type: research