Saint program

Manufactured by Bruker

The SAINT program is a data reduction software used for single crystal X-ray diffraction (SCXRD) experiments. It is designed to process raw diffraction data collected from SCXRD instruments and extract the necessary information for subsequent structure determination and refinement.

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Lab products found in correlation

D8 venture, by Bruker (2 mentions) Sadabs, by Bruker (2 mentions) Apex2 suite, by Bruker (2 mentions) Apex3, by Bruker (1 mentions) Smart apexii ccd area detector diffractometer, by Bruker (1 mentions) Sadabs program, by Bruker (1 mentions) Kappa apex 2, by Bruker (1 mentions)

5 protocols using saint program

Single-Crystal X-ray Diffraction Measurements

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Single-crystal X-ray
diffraction (SCXRD) measurements were performed at room temperature
on a Bruker D8 Venture diffractometer operating at 50 kV and 1.4 mA
equipped with a Photon 3 CMOS detector, a flat graphite monochromator,
and a Mo Kα IμS 3.0 microfocus source (λ = 0.71073
Å). The raw frame data were collected using the Bruker APEX3
software package (Bruker AXS, 2015), while the frames were integrated
with the Bruker SAINT program using a narrow-frame algorithm for the
integration of the data; absorption effects were corrected using the
multi-scan method (SADABS).^{28 (link)} Initial models
of the crystal structures were obtained with the program SHELXT-2014^{29 (link)} and refined using the program SHELXL-2014^{30 (link)} within the APEX3 software package. The atomic
displacement parameters were refined anisotropically for all atoms.
Diamond (Crystal Impact Gmbh, 2015) was used for the structure visualization.

Grilli D., Smetana V., Ahmed S.J., Shtender V., Pani M., Manfrinetti P, & Mudring A.V. (2023). Lan(n+1)+xNin(n+5)+ySi(n+1)(n+2)–z: A Symmetric Mirror Homologous Series in the La–Ni–Si System. Inorganic Chemistry, 62(27), 10736-10742.

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X-ray Crystallography Data Collection and Analysis

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Crystal data were collected on a Bruker SMART APEXII CCD area-detector diffractometer using graphite monochromated Mo Kα radiation (λ = 0.71073 Å). For the crystal, X-ray data reduction was carried out using the Bruker SAINT program. The structures were solved by direct methods using the SHELXS-97 program and refinement was done using the SHELXL-97 program. Selected crystal data and data collection parameters for all the complexes are given in Table 1. X-ray data reduction, structure solution and refinement were done using the SHELXL-97 program package.⁴⁹

Mandal S., Poria D.K., Ghosh R., Ray P.S, & Gupta P. (2014). Development of a cyclometalated iridium complex with specific intramolecular hydrogen-bonding that acts as a fluorescent marker for the endoplasmic reticulum and causes photoinduced cell death †Electronic supplementary information (ESI) available: Detailed synthesis; photophysical data (Table S1); pH dependent phosphorescence lifetime of complex C2 (Table S2); crystallographic parameters of C2; selected bond distances and angles of C2 (Table S3); cyclic voltammetric data of complexes C1–C11 (Table S4); 1H NMR spectra of ligands and complexes (Fig. S1 and S3); ESI-MS spectra of ligands and complexes (Fig. S2 and S4); fluorescence spectra of the complexes in acetonitrile and at pH 4, 7 and 9, exponential decay curve of C2 (Fig. S5); pH dependent fluorescence spectrum of complexes C1–C11 (Fig. S6); DIC and confocal fluorescence images of live MCF7 cells not treated with C2 but exposed to photoirradiation at 405 nm for 30 min; the cells were treated with DCFDA and fluorescence images were obtained at 529 nm after excitation at 495 nm (Fig. S7). ESI videos 1 and 2. CCDC 967841. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c4dt00845f Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file.. Dalton Transactions (Cambridge, England : 2003), 43(46), 17463-17474.

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Single Crystal Structural Analysis of 1 and 2

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A single crystal of 1 and 2 compound were selected, mounted onto a cryoloop, and transferred in a cold nitrogen gas stream. Intensity data were collected with a BRUKER Kappa-APEXII diffractometer with graphite-monochromated Mo-Kα radiation (λ = 0.71073 Å). Data collection were performed with APEX2 suite (BRUKER). Unit-cell parameters refinement, integration, and data reduction were carried out with SAINT program (BRUKER). SADABS (BRUKER) was used for scaling and multi-scan absorption corrections. In the WinGX suite of programs (Farrugia, 1999 (link)), the structure were solved with SHELXT-14 (Palatinus and Chapuis, 2007 (link)) program and refined by full-matrix least-squares methods using SHELXL-14 (Sheldrick, 2015 (link)). The Bilbao Crystallograhic Server (de la Flor et al., 2016 (link)) was used to compare the crystal structure of 1 measured at 200 K to others because it was recorded in a different setting.
CCDC 1844949-1844955 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.

De S., Chamoreau L.M., El Said H., Li Y., Flambard A., Boillot M.L., Tewary S., Rajaraman G, & Lescouëzec R. (2018). Thermally-Induced Spin Crossover and LIESST Effect in the Neutral [FeII(Mebik)2(NCX)2] Complexes: Variable-Temperature Structural, Magnetic, and Optical Studies (X = S, Se; Mebik = bis(1-methylimidazol-2-yl)ketone). Frontiers in Chemistry, 6, 326.

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Single-crystal X-ray structure determination

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Diffraction data were collected using a single-crystal X-ray diffractometer (D8 VENTURE, Bruker) equipped with a complementary metal oxide semiconductor detector and Mo Kα X-ray source (50 kV, 1 mA). A single crystal with a diameter of ∼50 µm was mounted on a borosilicate glass needle using an adhesive. Lattice constants were determined using the SAINT program (Bruker, 2015 ▸ ) and multi-scan absorption correction was carried out using the SADABS program (Bruker, 2015 ▸ ). The initial structure model was calculated using the SUPERFLIP program based on the charge-flipping algorithm (Palatinus & Chapuis, 2007 ▸ ). Crystal structure analysis was carried out using the JANA2006 program package (Petricek et al., 2014 ▸ ) and the analysed crystal structure was visualized using the VESTA program (Momma & Izumi, 2011 ▸ ).

Urushihara D., Kawaguchi S., Fukuda K, & Asaka T. (2020). Crystal structure and magnetism in the S = 1/2 spin dimer compound NaCu2VP2O10. IUCrJ, 7(Pt 4), 656-662.

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Synthetic Procedures for Triazacyclononane Ligands

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Synthetic procedures. Tacn (1,4,7-triazacyclononane) ligand was synthesized as described in the literature, 33, 34 following slightly modified procedures, as presented in the SI-FigureS1. Me 3 tacn (1,4,7-trimethyl-1,4,7-triazacyclononane) ligand was commercially available and used without purification. Caution! Cyanides are very toxic and must be handled with care.
IR spectra were obtained between 4000 and 250 cm -1 on a Bio-Rad FTS 165 FT-IR spectrometer on KBr pellets.
Crystallography. Suitable crystals for X-ray crystallography were directly obtained from the reaction medium. A single crystal of the compounds was selected rapidly, mounted onto a cryoloop, and transferred in a cold nitrogen gas stream. Intensity data were collected with a BRUKER Kappa-APEXII with graphitemonochromated Mo-Kα radiation (λ = 0.71073 Å). Data collections were performed with APEX2 suite (BRUKER). Unit-cell parameters refinement, integration and data reduction were carried out with SAINT program (BRUKER). SADABS (BRUKER) was used for scaling and multi-scan absorption corrections. In the WinGX suite of programs

Bridonneau N., Chamoreau L.M., Gontard G., Cantin J.L., von Bardeleben J, & Marvaud V. (2016). A high-nuclearity metal-cyanide cluster [Mo6Cu14] with photomagnetic properties. Dalton transactions (Cambridge, England : 2003), 45(23).

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