title: Hydrogen ADPs with Cu Kα data? Invariom and Hirshfeld atom modelling of fluconazole.
abstract: For the structure of fluconazole [systematic name: 2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol] monohydrate, C13H12F2N6O·H2O, a case study on different model refinements is reported, based on single-crystal X-ray diffraction data measured at 100 K with Cu Kα radiation to a resolution of sin θ/λ of 0.6 Å(-1). The structure, anisotropic displacement parameters (ADPs) and figures of merit from the independent atom model are compared to `invariom' and `Hirshfeld atom' refinements. Changing from a spherical to an aspherical atom model lowers the figures of merit and improves both the accuracy and the precision of the geometrical parameters. Differences between results from the two aspherical-atom refinements are small. However, a refinement of ADPs for H atoms is only possible with the Hirshfeld atom density model. It gives meaningful results even at a resolution of 0.6 Å(-1), but requires good low-order data.
authors.affiliation: Institute of Inorganic Chemistry, Georg-August-University Göttingen, Tammannstrasse 4, D-37077 Göttingen, Germany.
authors.forename: Claudia M
authors.initials: CM
authors.lastname: Orben
authors.affiliation: Department of Inorganic and Applied Chemistry, Hamburg University, Martin-Luther-King-Platz 6, D-20146 Hamburg, Germany.
authors.forename: Birger
authors.initials: B
authors.lastname: Dittrich
mesh_terms: D003300:Copper / Q000737:chemistry*; D018360:Crystallography, X-Ray; D015725:Fluconazole / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry*; D008958:Models, Molecular; D014961:X-Ray Diffraction
chemical_list: D003300:Copper; D006859:Hydrogen; D015725:Fluconazole
keywords: Hirshfeld atom refinement; antifungal drug; crystal structure; fluconazole; hydrogen ADPs; invarioms; pharmaceutical compound