A colorless block crystal of C23H19F3N2O2S with approximate size of 0.400 × 0.350 × 0.200 mm was measured with a Rigaku R-AXIS RAPID II diffractometer using graphite monochromated Mo-Kα radiation. The data were collected at a temperature of 20 ± 1 °C to a maximum 2θ value of 55.0°. Of the 15,071 reflections that were collected, 4927 were unique (Rint = 0.0251). The linear absorption coefficient, µ, for Mo-Kα radiation is 1.983 cm−1. The data were corrected for Lorentz and polarization effects. The structure was solved by direct methods [54 (link)] and expanded using Fourier techniques. Refinement of F2 was done against all reflections. The weighted R factor, wR, and goodness of fit are based on F2. The non-hydrogen atoms were refined anisotropically. Hydrogen atoms were refined using the riding model. All calculations were performed using the CrystalStructure [56 (link)] crystallographic software package except for refinement, which was performed using SHELXL97 [57 ]. Crystallographic data were submitted to the Cambridge Structural Data Base with the deposition number 1965014.
R axis rapid 2 diffractometer
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The R-AXIS RAPID II is an X-ray diffractometer manufactured by Rigaku. It is designed to perform rapid and high-quality crystal structure analysis. The instrument utilizes a curved imaging plate detector to efficiently collect X-ray diffraction data from crystalline samples.
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7 protocols using r axis rapid 2 diffractometer
1
X-Ray Crystallographic Analysis of C23H19F3N2O2S
2
Single Crystal X-ray Diffraction Analysis
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The data for 1 , 2 , and 3 were measured on Rigaku R-AXIS RAPID diffractometer using multi-layer mirror monochromated Mo Kα (λ = 0.71073 Å) radiation. The data for 4 were measured on Rigaku R-AXIS RAPID II diffractometer using multi-layer mirror monochromated Cu Kα (λ = 1.54178 Å) radiation. Crystal data and experimental details are listed in Table S1 . The calculations were performed with the Olex2 software package [50 (link)]. All structures were solved using ShelXT [51 (link)] structure solution program using the intrinsic phasing method, and the other atoms were found in subsequent Fourier maps. The structures were refined with ShelXL [52 (link)] using least squares minimization. All non-hydrogen atoms were anisotropically refined, unless otherwise stated. The hydrogen atoms were placed at their idealized positions, and the riding model was assumed, unless otherwise stated. CCDC-1970392 (1 ), 2167309 (2 ), 2167311 (3 ), 2167310 (4 ) contain the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via www.ccdc.cam.ac.uk/data_request/cif , accessed on 22 August 2022.
3
Single Crystal Structure Determination
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Single crystals of the synthesized pillar[5]arenes and their inclusion complexes were grown using either the slow solvent evaporation method or by the diffusion method using dichloromethane and n-hexane or acetonitrile. The single crystal data collections were made on Rigaku R-AXIS RAPID II diffractometer by filtered Mo-Kα radiation. The data were collected under liquid nitrogen (Oxford cryosystems). ‘Crystalclear’ software package was employed to generate hkl and p4p files. The structure was then solved by direct methods using Rigaku's ‘CrystalStructure’ crystallographic software package except for refinement, which was performed using SHELXL-2017/1. The crystallographic data for all structures reported in this paper have been deposited at the Cambridge Crystallographic Data Centre as supplementary publications (CCDC 1880766–1880769 ).
4
Single Crystal X-Ray Diffraction Analysis
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The piperine-succinic acid single crystal for single crystal X-ray diffraction was prepared by solvent coevaporation from ethanol. Single-crystal X-ray diffraction data were collected in ω-scan mode by using an R-AXIS RAPID II diffractometer (Rigaku) with a CuKα radiation (λ = 1.54186 Å) rotating-anode source with VariMax007 optics. The integrated and scaled data were empirically corrected for absorption effects using ABSCOR. The initial structures were solved using direct methods with SHELXT, and then refined with SHELXL. All nonhydrogen atoms were refined anisotropically. All hydrogen atoms were found in a different Fourier map; however, they were placed by geometrical calculations and treated by a riding model during the refinement.
5
Single Crystal X-ray Diffraction of Ru and Rh Complexes
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Single crystals suitable for X-ray diffraction experiment of compounds [Ru( 6 -tol)(acac)(Cl)]
(1), and [Rh( 5 -C5Me5)(H2curc)(Cl)] × 2MeOH (2) were grown from MeOH or CH2Cl2/MeOH solution resulting in yellow and red single crystals, respectively. They were mounted on a loop and transferred to the goniometer. X-ray diffraction data were collected at -170 °C on a Rigaku RAXIS-RAPID II diffractometer using Mo-K radiation for crystal 1
and Cu-K for crystal 2. A numerical absorption correction [53] was carried out in case of crystal 1 and a multi-scan absorption correction was used in case of crystal 2 using the software CrystalClear [54] . Sir2014 [55] (link) and SHELXL [56] under WinGX [57] (link) softwares were used for structure solution and refinement, respectively. The structures were solved by direct methods. The models were refined by full-matrix least squares on F 2 . Refinement of non-hydrogen atoms was carried out with anisotropic temperature factors. Hydrogen atoms were placed into geometric positions. They were included in structure factor calculations but they were not refined. The isotropic displacement parameters of the hydrogen atoms were
(1), and [Rh( 5 -C5Me5)(H2curc)(Cl)] × 2MeOH (2) were grown from MeOH or CH2Cl2/MeOH solution resulting in yellow and red single crystals, respectively. They were mounted on a loop and transferred to the goniometer. X-ray diffraction data were collected at -170 °C on a Rigaku RAXIS-RAPID II diffractometer using Mo-K radiation for crystal 1
and Cu-K for crystal 2. A numerical absorption correction [53] was carried out in case of crystal 1 and a multi-scan absorption correction was used in case of crystal 2 using the software CrystalClear [54] . Sir2014 [55] (link) and SHELXL [56] under WinGX [57] (link) softwares were used for structure solution and refinement, respectively. The structures were solved by direct methods. The models were refined by full-matrix least squares on F 2 . Refinement of non-hydrogen atoms was carried out with anisotropic temperature factors. Hydrogen atoms were placed into geometric positions. They were included in structure factor calculations but they were not refined. The isotropic displacement parameters of the hydrogen atoms were
6
Single Crystal X-Ray Diffraction of DFA-PRO
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SCXRD data were collected at 93 K for the DFA-PRO crystals. The measurement was carried out in ω-scan mode with an R-axis RAPID II diffractometer (Rigaku) using the Cu-Kα radiation obtained from a rotating anode source with a graphite monochromator. Integrated and scaled data were empirically corrected for absorption effects using ABSCOR (Higashi, 1995) . The initial structure was solved using a dualspace algorithm implemented in SHELXT (Sheldrick, 2015a ) and refined on F 2 with SHELXL-2017/1 (Sheldrick, 2015b) . All non-hydrogen atoms were refined anisotropically. Hydrogen atoms attached to oxygen or nitrogen atoms were located using the differential Fourier map and refined isotropically. Other hydrogen atoms were determined geometrically and included in the calculation using the riding model. Molecular graphics were produced using Mercury 3.7 (Bruno et al., 2002; (link)Macrae et al., 2006; (link)Macrae et al., 2008) (link).
7
Single Crystal Structure Analysis
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Single crystals of the ligand 2,5-H 2 pzdc and compounds 1-5 were mounted each on a glass fiber. The crystal data have been collected on a Rigaku R-AXIS RAPID II diffractometer using graphite monochromated Mo-Kα radiation (λ = 0.71075 A) and the ω-ϕ scan technique. The structures were solved by direct methods and refined anisotropically using a full-matrix leastsquares method based on F 2 with the SHELXL 97 program. 37, 38 Non-hydrogen atoms were refined anisotropically. Hydrogen atoms were located and included at their calculated positions and they were refined by a riding model. The details of the crystal parameters, data collection and refinement for ligand are listed in Table S1 † and for all complexes are listed in Table S2 (ESI †). CCDC 1543807, 1543809, 1543819, 1543820, 1543821, 1543822 † include all supplementary crystallographic data for this paper.
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