Diffraction data for single-crystals of 1 –5 were obtained at 130 K on an automated Agilent Xcalibur diffractometer (Santa Clara, CA, USA) equipped with an area AtlasS2 detector (graphite monochromator, λ(MoKα) = 0.71073 Å, ω-scans). Integration, absorption correction, and determination of unit cell parameters were performed using the CrysAlisPro 1.171.38.46 program package [26 ]. The structures were solved by dual space algorithm (SHELXT [27 (link)]) and refined by the full-matrix least squares technique (SHELXL [28 ]) in the anisotropic approximation (except hydrogen atoms). Positions of hydrogen atoms of organic ligands were calculated geometrically and refined in the riding model. A crystal structure of 5 is solved in two alternatives: orthorhombic Fdd2 (5o ) and monoclinic P21 (5m ). The crystallographic data and details of the structure refinements are summarized in Table A1 . Cambridge Crystallographic Data Center (CCDC) numbers 1973662-1973668 contain the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Center at https://www.ccdc.cam.ac.uk/structures/ .
Xcalibur diffractometer
Manufactured by Agilent Technologies
Sourced in United States, United Kingdom
The Xcalibur diffractometer is a laboratory instrument designed for X-ray diffraction analysis. It is capable of determining the crystal structure and composition of solid materials.
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2 protocols using xcalibur diffractometer
1
Single-Crystal Diffraction Analysis of Compounds 1-5
2
Single Crystal X-Ray Diffraction of I
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The single crystal X-ray diffraction measurements of I were performed on a Xcalibur diffractometer with EOS CCD detector (Agilent Technologies UK Ltd). Recording of reflections, determination and refinement of unit cell parameters were performed at 150.0(1) K with monochromatic MoK α radiation (0.71073 Å) using the CrysAlis PRO software. 38 The structure was solved by direct methods and refined against all F 2 data. All non-hydrogen atoms were refined with anisotropic thermal parameters; positions of hydrogen atoms were obtained from difference Fourier syntheses and refined with riding model constraints. Selected crystallographic parameters and the refinement statistics are given in Table S1. † All calculations were performed with the SHELXTL software suite. 39 The X-ray crystal structure data of I have been deposited with the Cambridge Crystallographic Data Center, with reference code CCDC 2036667. †
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