Shelxtl software package

Crystals of (2E)-N-(2-bromo-5-fluorophenyl)-3-phenylprop-2-enamide (15) suitable for a single X-ray analysis were prepared by the slow evaporation of ethanol from the solution of compound 15 at 4 °C. The diffraction data were collected on a D8 QUEST diffractometer (Bruker) equipped with a PHOTON 100 CMOS detector, using Mo–Kα radiation (λ = 0.71073 Å). The data collection and reduction were performed using the APEX3 software [47 ]. The structure was solved by a direct method (SHELXS) and refined using the Bruker SHELXTL software package [48 (link)]. The benzene ring, involving C4, C5, C6, C7, C8, and C9 atoms, was refined with a riding group fitting (AFIX 66) with the fixed C–C bonds (1.39 Å). All H-atoms were found from difference Fourier maps and refined using a riding model, with C–H = 0.95 Å for (CH) and 0.88 Å for (NH) and with U_iso(H) = 1.2 U_eq(CH, NH). The graphics were drawn, and additional structural calculations were performed by the DIAMOND [49 ] software.
Crystallographic data has been deposited with the Cambridge Crystallographic Data Centre under CCDC deposition number 1957819. Copies of this information may be obtained free of charge from the Director, CCDC, 12 Union Road, Cambridge CB2 1EY, UK (fax: +44-1223-336033; e-mail: [email protected] or www: http://www.ccdc.cam.ac.uk).

Crystallographic data for [Zn^II(H₃qp4)](OTf) (3) were collected using a Bruker D8 VENTURE κ-geometry diffractometer system equipped with a Incoatec IμS 3.0 microfocus sealed tube and a multilayer mirror monochromator (Mo Kα, λ = 0.71073 Å). Diffraction data were integrated with the Bruker SAINT software package using a narrow-frame algorithm. Data were corrected for absorption effects using the Multi-Scan method (SADABS). The structure was solved and refined using the Bruker SHELXTL Software Package. Selected crystallographic data are presented in the ESI and can be found in the Cambridge Structural Database (number 2173563†).

The crystals of the complexes [Au(3I5Braza)(PPh₃)] (7) and [Au(2Me4Claza)(PPh₃)]·½H₂O (8′) suitable for a single crystal X-ray analysis were prepared by slow evaporation of the solutions of the named complexes in the mixture of dichloromethane and n-hexane (1:1, v/v). X-ray data of both crystals were collected on a Bruker (Billerica, MA, USA) D8 QUEST diffractometer equipped with a PHOTON 100 CMOS detector (Bruker) using Mo–K_α radiation. The APEX3 software package was used for data collection and reduction [52 ]. The structures were solved using a direct method and refined using the Bruker SHELXTL Software Package [53 (link)]. The graphics were drawn and additional structural calculations were performed using DIAMOND [54 ] and Mercury [55 (link)] software.

The crystal was measured on the Bruker D8 Venture diffractometer (Bruker AXS, Inc., Madison, WI, USA) at 130.0(5) K [78 ,79 ,80 ]. The structure was solved and refined using SHELXTL Software Package (Bruker AXS, Inc., Madison, WI, USA) [81 (link),82 (link)] based on atomic scattering factors taken from the International Tables [83 ]. The Molecular graphics was prepared using Mercury CSD 2020 program [84 (link)]. The details concerning X-ray diffraction experiment and crystal structure refinement are located in Table 3. Cambridge Crystallographic Data Centre (CCDC) 2038741 contains the supplementary crystallographic data for this paper. The data can be obtained free of charge from The Cambridge Crystallographic Data Centre via www.ccdc.cam.ac.uk/structures.

Powder XRD measurements were carried out on a diffractometer (Panalytical Xpert) with Cu Kα radiation (40 kV and 30 mA, λ = 1.540598 Å,). Crystallography data were collected by Bruker APEX II diffractometer with Mo (λ = 0.71073 Å) as source material. The structures of crystals were solved by using Bruker SHELXTL Software Package and refined by Full-matrix least-squares on F². Non-hydrogen atoms were subjected to anisotropic refinement while hydrogen atoms were generated geometrically and allowed to ride in their respective parent atoms; they were assigned with appropriate isotropic thermal parameters and included in the structure factor calculations.