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 (Formula presented.) is corrected ((Formula presented.) : nalidixic acid mono-anion; (Formula presented.) : diaminocyclohexane) from its wrong description in the literature. In the correct, non-centrosymmetric space group (Formula presented.), 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.