Chemical crystallography–science, technology or a black art

Abstract

X-ray single crystal structure analysis has become a gold standard for the determination of molecular geometry. The reliability of the technique is a triumph for science and technology working together. The uniqueness of well-crystalline material intrigued early natural philosophers, and their examinations, followed by the discovery of the diffraction of X-rays by crystals, led to the powerful technology that we now enjoy. For about three quarters of a century molecular structure determination has been a driving force for crystallographic research, but now that the science has matured into a technology, interest is returning in trying to understand the nature of crystals themselves.

Some New Nano-sized Mononuclear Cu(II) Schiff Base Complexes: Design, Characterization, Molecular Modeling and Catalytic Potentials in Benzyl Alcohol Oxidation

“…The structure was solved by using the program(s): SHELXS86 [22][23][24]; program(s) used to refine structure: CRYSTALS [25]; molecular graphics: CAMERON [26]; software used to prepare material for publication. A summary of the key crystallographic information is given in Table S1.…”

“…The stoichiometry of the tested complexes was determined by applying the spectrophotometric continuous variation [17-20, 23, 34, 35] and molar ratio methods [26,[36][37][38].…”

Structural diversity in dinuclear copper(I) halide complexes of 2,4-dithiouracil: Synthesis, crystal structures, induction of DNA damage and oxidative stress mediated by ROS

“…Crystal data and structure refinement parameters of 1-3 are presented in Table 1. Illustrations were drawn with CAMERON [37].…”

How molecular interactions affect crystal morphology: The case of haloperidol

“…Temperature, pressure as well as other thermodynamical parameters and, above all, the choice of the appropriate solvent could make an ab initio-that is, without any assumption on the crystallisation conditions-morphology prediction "unreliable" 51 as the crystallisation process is still considered by many crystallographers, "the definitive black art". 51 With these premises, all the achieved results must be considered as a suggestion of possible crystal morphologies, no matter what the experimental growing conditions were. In particular, in case of data apparently conflicting with the experimental growing attempts, the suggested computed morphology could be accounted as unexplored or yet not grown crystal habits.…”