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First experimental charge density study using a Bruker CMOS‐type PHOTON 100 detector: the case of ammonium tetraoxalate dihydrate
Author(s) -
Jarzembska Katarzy.,
Kamiński Radosław,
Dobrzycki Łukasz,
Cyrański Michał K.
Publication year - 2014
Publication title -
acta crystallographica section b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.604
H-Index - 33
ISSN - 2052-5206
DOI - 10.1107/s2052520614017570
Subject(s) - detector , cmos , charge (physics) , optoelectronics , ammonium , photon , physics , analytical chemistry (journal) , materials science , optics , chemistry , particle physics , chromatography , organic chemistry
The aim of this study was to test the applicability of a Bruker AXS CMOS‐type PHOTON 100 detector for the purpose of a fine charge density quality data collection. A complex crystal containing oxalic acid, ammonium oxalate and two water molecules was chosen as a test case. The data was collected up to a resolution of 1.31 Å −1 with high completeness (89.1%; R mrg = 0.0274). The multipolar refinement and subsequent quantum theory of atoms in molecules (QTAIM) analysis resulted in a comprehensive description of the charge density distribution in the crystal studied. The residual density maps are flat and almost featureless. It was possible to derive reliable information on intermolecular interactions to model the anharmonic motion of a water molecule, and also to observe the fine details of the charge density distribution, such as polarization on O and H atoms involved in the strongest hydrogen bonds. When compared with our previous statistical study on oxalic acid data collected with the aid of CCD cameras, the complementary metal‐oxide semiconductor (CMOS) detector can certainly be classified as a promising alternative in advanced X‐ray diffraction studies.