The copper sulfate hydration cycle. Crystal structures of CuSO₄ (Chalcocyanite), CuSO₄·H₂O (Poitevinite), CuSO₄·3H₂O (Bonattite) and CuSO₄·5H₂O (Chalcanthite) at low temperature using non-spherical atomic scattering factors

Abstract

New structure determinations of CuSO4, CuSO4∙H2O, CuSO4∙3H2O and CuSO4∙5H2O, are reported from X-ray diffraction experiments at 100 (1) K. Combined density functional theory (ORCA) and non-spherical atomic scattering factor (NoSpherA2)...

Dispersion in Crystal Structures of 1-Chloro-3-aryl-5-trihalomethyl-1λ4,2,4,6-thiatriazines: Towards an Understanding of the Supramolecular Organization of Covalent Thiazyl Chlorides

“…Through the synthetic work reported here, which produced a systematic series of five new 1-chloro-3-aryl-5-trichloromethyl-1 4 ,2,4,6-thiatriazines, all of which were isolable as single crystals and subjected to SC-XRD, there is an unprecedented opportunity to investigate the scope of { + S•••N − } 2 interactions in this class of thiazyl chlorides. Crystal quality was overall very high and, by using Hirshfeld atom refinement (HAR) methods, [24][25][26][27][28] full refinement of the H-atom positions and anisotropic displacements was possible for these six species (including a new HAR on EZOVOV, identified henceforth as 3e), the molecular and supramolecular structures of which are the subject of this report. 19 The preparation of the compounds is outlined in Scheme 1.…”

Hydrogen Bonds Stabilize Chloroselenite Anions: Crystal Structure of a New Salt and Donor-Acceptor Bonding to SeO2

“…Similar 2-and 3-atom distance restraints were applied to the disordered H atoms in the CH 3 group, and the occupancies were frozen in a 50:50 ratio. This structure is not intended for validating the performance of the HAR/NoSpherA2 method (which we have previously done thoroughly [69,[72][73][74]); instead, it aims for an accurate description of the extensive H-bonding network, and obtaining a deformation density map to show the non-bonded ED.…”

Accurate Crystal Structures of C12H9CN, C12H8(CN)2, and C16H11CN Valence Isomers Using Nonspherical Atomic Scattering Factors

“…57 Our group has previous experience in the application of the HAR/NoSpherA2 method in the context of organophosphines 58 and copper(II) sulfates. 59 The impetus for adopting these HAR approaches is that standard resolution data from home labs equipped with area detectors often contain more information than the conventional independent atom model (IAM) can exploit. This approach to small-molecule crystallography in no way displaces highaccuracy crystallography using multipole refinements and other cutting-edge quantum crystallography developments, 60,61 nor does it compete with the recent development of spallation neutron sources, which have made single-crystal neutron diffraction more feasible than ever.…”

“…This program uses custom atomic scattering factors that are fully polarized to the actual atom positions in the crystal lattice, which permits accurate placement of hydrogen atoms with a precision that approaches that of neutron diffraction, the acknowledged “gold standard” for light atom structures . Our group has previous experience in the application of the HAR/NoSpherA2 method in the context of organophosphines and copper­(II) sulfates . The impetus for adopting these HAR approaches is that standard resolution data from home labs equipped with area detectors often contain more information than the conventional independent atom model (IAM) can exploit.…”