Smart apex ccd diffractometer

Manufactured by Bruker

Sourced in Germany, United States

The SMART APEX CCD diffractometer is a laboratory instrument designed for single-crystal X-ray diffraction analysis. It is equipped with a charge-coupled device (CCD) detector for efficient data collection. The core function of the SMART APEX CCD diffractometer is to collect high-quality X-ray diffraction data from single-crystal samples, enabling the determination of their crystal structures.

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51 protocols using smart apex ccd diffractometer

Single Crystal X-ray Diffraction of Compounds

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Single crystals of 5 suitable for the X-ray diffraction studies were grown by
slow diffusion of n-hexane into a dichloromethane
solution of the compound. X-ray diffraction data were collected at
100(2) K on a Bruker APEX SMART CCD diffractometer with graphite-monochromated
Mo–Kα radiation (λ = 0.71073 Å) using <1°
ω rotations. Intensities were integrated and corrected for absorption
effects with SAINT-PLUS⁴² and SADABS⁴³ programs, both included in the APEX2 package.
The structures were solved by the Patterson method with SHELXS-97⁴⁴ and refined by full matrix least squares on F² with SHELXL-2014^{45 (link)} under WinGX.^{46 (link)}

González-Lainez M., Gallegos M., Munarriz J., Azpiroz R., Passarelli V., Jiménez M.V, & Pérez-Torrente J.J. (2022). Copper-Catalyzed Azide–Alkyne Cycloaddition (CuAAC) by Functionalized NHC-Based Polynuclear Catalysts: Scope and Mechanistic Insights. Organometallics, 41(15), 2154-2169.

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Structural Determination of TNC Crystal

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The X-ray diffraction technology was used to determinate the crystal structure. Single crystal diffraction experiment was executed on Apex Smart CCD diffractometer (Bruker) with Mo-Kα radiation (λ = 0.71073 Å) at 298 K. The structure of TNC was solved and refined using software SHELXS-97 by the direct method. The refinement method is full-matrix least squares based on F². Crystal and refinement data are listed in Table S1.† The bond angles and selected bond lengths are summarized in Table 1. CCDC number for TNC is 1888702.†

Cao S., Wang A., Li K., Lin Z., Yang H., Zhang X., Qiu J, & Tai X. (2023). A novel tetranuclear Cu(ii) complex for DNA-binding and in vitro anticancer activity. RSC Advances, 13(38), 26324-26329.

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Single-Crystal XRD Data Collection

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SC XRD data at RT
were collected on several crystals on a Bruker SMART APEX CCD-diffractometer.
Intensity data were collected with graphite-monochromatized Mo K_α X-ray radiation (50 kV, 30 mA). The crystal-to-detector
distance was 30 mm and the detector positioned at −28°
2Θ using an ω-scan mode strategy at four different ϕ
positions (0°, 90°, 180°, and 270°). 630 frames
with Δω = 0.3° were acquired for each run. Three-dimensional
data were integrated and corrected for Lorentz-, polarization, and
background effects using the APEX3 software.¹⁶ To study the evolution of the crystal structure with temperature,
three data sets (at 298, 403, and 503 K) were also collected at an
STOE IPDS II single-crystal diffractometer system equipped with an
image plate detector at the University of Innsbruck. Elongated exposure
time of 120 s per frame and significantly finer increments of 0.1°
were chosen. Intensity integration was performed with X-Area software.¹⁷

Rettenwander D., Redhammer G.J., Guin M., Benisek A., Krüger H., Guillon O., Wilkening M., Tietz F, & Fleig J. (2018). Arrhenius Behavior of the Bulk Na-Ion Conductivity in Na3Sc2(PO4)3 Single Crystals Observed by Microcontact Impedance Spectroscopy. Chemistry of Materials, 30(5), 1776-1781.

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X-ray Structure Determination of Organic Compound 4

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Crystals of 4 were obtained from MeOH solution. X-ray diffraction data were collected on a Bruker SMART APEX CCD diffractometer with Cu Kα radiation (λ = 1.54184 Å). The structure was solved by direct methods using SHELXS-97, and refined through the program and full-matrix least-squares calculations. Hydrogen atoms were refined at calculated positions, and all non-hydrogen atoms were fixed anisotropically. Crystallographic data of 4 have been deposited at the Cambridge Crystallographic Data Centre (CCDC number: 1958991).
Crystal data of 4: monoclinic, C₁₂H₂₀N₂O₂, a = 11.77370(10) Å, b = 6.91360(10) Å, c = 16.5776(2) Å, α = γ = 90°, β = 91.3700(10)°, V = 1349.01(3) Å³, space group P2₁, Z = 2, Dc = 1.104 g/cm³, μ = 0.607 mm⁻¹, and F(000) = 488.0. Independent reflections: 5242 (R_int = 0.0525). The final R₁ value was 0.0570, wR₂ = 0.1619 (I > 2σ(I)). The goodness of fit on F² was 1.039. Flack parameter = −0.04(7) (Supplementary Table S1).

Ran Y.Q., Lan W.J., Qiu Y., Guo Q., Feng G.K., Deng R., Zhu X.F., Li H.J, & Dong J. (2020). Monarubins A–C from the Marine Shellfish-Associated Fungus Monascus ruber BB5. Marine Drugs, 18(2), 100.

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Crystal Structure Determination Using CCD Diffractometer

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The diffraction data was collected with a Bruker SMART APEX CCD diffractometer using monochromatic Mo-Kα radiation (λ = 0.71073 Å) at 100(2) K. Using Olex2, the structure was solved with the olex2.solve^{36 (link)} structure solution program using Charge Flipping and refined with the olex2.refine^{36 (link)} refinement package using Gauss–Newton minimisation. All hydrogen atoms were located in difference Fourier maps in the structures and refined isotropically. All non-H atoms were refined anisotropically. The crystal and refinement data for complexes 1 and 2 are given in Table S1,† while selected bond distances are summarized in Table 2.

Ali A., Banerjee S., Kamaal S., Usman M., Das N., Afzal M., Alarifi A., Sepay N., Roy P, & Ahmad M. (2021). Ligand substituent effect on the cytotoxicity activity of two new copper(ii) complexes bearing 8-hydroxyquinoline derivatives: validated by MTT assay and apoptosis in MCF-7 cancer cell line (human breast cancer). RSC Advances, 11(24), 14362-14373.

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Nd-MOF Crystal Structure Analysis

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The crystallographic data of the Nd-MOF was collected on a Bruker SMARTAPEX CCD diffractometer with MoKa radiation (λ = 0.71073 Å). The crystal structure was solved by direct methods, re ned through anisotropic thermal parameters using full-matrix least-squares techniques based on F 2 values with Shelxtl-2014[18] and combined with the program OLEX2 [19] . The crystallographic data and structure re nement parameters of Nd-MOF were summarized in Table 1, and part of the bond distances and angles were listed in the Table S1. Its CCDC number is 2121479.

Li H., Wang H., Gu W, & Liu X. (2023). Synthesis, Structure and Near Infrared Fluorescence Property of a New Nd-MOF Based on a Triangular Benzylamine Ligand. Journal of fluorescence, 33(2).

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XRD Structural Analysis Protocol

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For
XRD analyses, the
crystals were mounted onto the tip of glass fibers, and data collection
was performed with a BRUKER-AXS SMART APEX CCD diffractometer using
graphite-monochromated Mo Kα radiation (0.71073 Å). The
data were reduced to F²_o and
corrected for absorption effects with SAINT⁴² and SADABS,⁴³ respectively. The structures
were solved by direct methods and refined by full-matrix least-squares
method (SHELXL97).^{44 (link)} If not noted otherwise,
all non-hydrogen atoms were refined with anisotropic displacement
parameters. All hydrogen atoms were located in calculated positions
to correspond to standard bond lengths and angles. Crystallographic
data (excluding structure factors) for the structures of compounds 3–6, 10, and 11 reported in this paper have been deposited with the Cambridge Crystallographic
Data Center as CCDC-1027151 (3), -1027152 (4), -1008599 (5), -1027153 (6), -1027155
(10), and -1027154 (11) and can be obtained
free of charge at http://www.ccdc.cam.ac.uk/products/csd/request/.

Zitz R., Baumgartner J, & Marschner C. (2015). Metalated Oligosilanylstibines. Organometallics, 34(8), 1431-1439.

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Characterization of Photophysical Properties

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Tetrahydrofuran was distilled from sodium potassium alloy under an atmosphere of argon. Chemical reagents and solvents were obtained commercially and used without further purification. 1 H and 13 C NMR spectra were recorded with a Bruker Avance III HD 400 MHz using tetramethylsilane (TMS; d = 0 ppm) as internal standard. Elemental analyses were performed with a PerkinElmer microanalyzer. Mass spectra were measured using a ZAB 3F-HF mass spectrophotometer. Photoluminescence spectra, quantum yields and lifetimes were determined with an FLS980 spectrometer. The single-crystal X-ray diffraction data were collected with a Bruker Smart Apex CCD diffractometer. The time-dependent reflectance spectra and in situ photoluminescence were collected from an Ocean Optics QE65 Pro spectrometer. Afterglow photographs were taken with a Tanon 5200 Multi chemiluminescent imaging system. An LED irradiator (CCS, HLV-24GR-3W) was used as UV source in the photodeformation process.

Fan Y., Han M., Huang A., Liao Q., Tu J., Liu X., Huang B., Li Q, & Li Z. (2022). Multi-photoresponsive triphenylethylene derivatives with photochromism, photodeformation and room temperature phosphorescence. Materials horizons, 9(1).

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X-ray Crystallographic Structure Analysis

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For X-ray structure analyses
the crystals were mounted onto the tip of glass fibers, and data collection
was performed with a BRUKER-AXS SMART APEX CCD diffractometer using
graphite-monochromated Mo Kα radiation (0.71073 Å). The
data were reduced to F_o² and
corrected for absorption effects with SAINT⁵⁴ and SADABS,⁵⁵ respectively. The structures
were solved by direct methods and refined by full-matrix least-squares
methods (SHELXL97).^{56 (link)} If not noted otherwise,
all non-hydrogen atoms were refined with anisotropic displacement
parameters and all hydrogen atoms were located in calculated positions
to correspond to standard bond lengths and angles. Crystallographic
data (excluding structure factors) for the structures of compounds 3, 5–7, 9–11, 14, and 17–19 reported in this paper have been deposited with the Cambridge Crystallographic
Data Center as supplementary publication nos. CCDC 1062942 (3), 1062948 (5), 1062943 (6), 1062944
(7), 1062946 (9), 1062945 (10), 1062951 (11), 1062947 (14), 1062941(17), 1062949 (18), and 1062950 (19). Data can be obtained free of charge at http://www.ccdc.cam.ac.uk/products/csd/request/.
Figures of solid-state molecular structures were generated
using Ortep-3 as implemented in WINGX^{57 (link)} and rendered using POV-Ray 3.6.⁵⁸

Aghazadeh Meshgi M., Baumgartner J, & Marschner C. (2015). Oligosilanylsilatranes. Organometallics, 34(15), 3721-3731.

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X-ray Structural Analysis of L1 and L2

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X-ray single-crystal
diffraction
data for L₁ and L₂, solvates, and cocrystals were collected
at 298 K with Mo Kα radiation (λ = 0.71073 Å) with
the use of a Bruker Nonius SMART APEX CCD diffractometer equipped
with a graphite monochromator and an APEX CCD camera. For data collection,
indexing, and determination of the unit cell parameters, SMART software
was used. SAINT and XPREP software were used in data reduction and
cell refinement, and finally, structures were solved by the direct
method and full-matrix least-squares on F² approximation with the aid of SHELXL-14. All nonhydrogen atoms were
refined in anisotropic approximation against F² of all reflections. Hydrogen atoms were placed at their geometric
positions and either set to be “fixed” or “riding”
and refined with isotropic approximation. Crystallographic data are
tabulated in Table 2.

Tarai A, & Baruah J.B. (2017). Conformation and Visual Distinction between Urea and Thiourea Derivatives by an Acetate Ion and a Hexafluorosilicate Cocrystal of the Urea Derivative in the Detection of Water in Dimethylsulfoxide. ACS Omega, 2(10), 6991-7001.

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