Space Group Choice for an Octahedral Zn Complex with Nalidixic Acid and (R,R)-Diaminocyclohexane as Ligands: Get the Stereochemistry Right

Abstract

With this report, the space group of [()()2] is corrected ( : nalidixic acid mono-anion; : diaminocyclohexane) from its wrong description in the literature. In the correct, non-centrosymmetric space group 1 , the crystal structure is well ordered and the stereochemistry is correct. Crystallographic tools to recognize the correct symmetry are described. This work encourages experienced and inexperienced scientists to remain critical about the output of automatic, black-box crystallographic software.