Single crystals of 4 and 9 were mounted on a MiTeGen loop with grease and examined on a Bruker D8 VENTURE APEX diffractometer equipped with a photon 100 CCD area detector at 296 (2) K using graphite-monochromated Mo-Kα radiation (λ = 0.71073 Å). Data were collected using the APEX-II software67 integrated using SAINT68 and corrected for absorption using a multi-scan approach (SADABS).69 Final cell constants were determined from full least squares refinement of all observed reflections. The structure was solved using direct methods using SHELXS-97 and refined with SHELXL-2018 in the SHELXTL package.70 All non-H atoms were located from the subsequent difference maps and refined anisotropically. H-atoms were added at calculated positions and refined with a riding model. The structures of 4 and 9 been deposited with The Cambridge Crystallographic Data Centre (CCDC deposition numbers are 2175052–2175053 ). The details of the X-ray crystal data and the structure solution as well as the refinement are given in Table 1 .
D8 venture apex diffractometer
Manufactured by Bruker
The D8 VENTURE APEX diffractometer is a versatile laboratory instrument designed for X-ray diffraction analysis. It provides high-resolution data collection capabilities for a wide range of sample types and applications.
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3 protocols using d8 venture apex diffractometer
1
X-Ray Structural Analysis of Organic Compounds
2
Single Crystal X-ray Diffraction Analysis
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Crystal data are summarized in Table 1 . Single crystals
of1 , 2 , and 3 were mounted
on a MiTeGen loop with grease and examined on a Bruker D8 VENTURE
APEX diffractometer equipped with a photon 100 CCD area detector at
296 (2) K using graphite-monochromated Mo Kα radiation (λ
= 0.71073 Å). Data were collected using the APEX-II software,29 integrated using SAINT30 and corrected for absorption using a multiscan approach (SADABS).31 Final cell constants were determined from full
least squares refinement of all observed reflections. The structure
was solved using intrinsic phasing (SHELXT).32 (link) All non-H atoms were located in subsequent difference maps and refined
anisotropically with SHELXL-2014/7.33 H-atoms
on carbons were added at calculated positions and refined with a riding
model. O–H atoms were located in the difference map and refined
isotropically with U(iso) riding on O with DFIX constraints applied.
The structures of1 –3 have been deposited
with the CCDC (CCDC deposition numbers 1945208–1945210).
of
on a MiTeGen loop with grease and examined on a Bruker D8 VENTURE
APEX diffractometer equipped with a photon 100 CCD area detector at
296 (2) K using graphite-monochromated Mo Kα radiation (λ
= 0.71073 Å). Data were collected using the APEX-II software,29 integrated using SAINT30 and corrected for absorption using a multiscan approach (SADABS).31 Final cell constants were determined from full
least squares refinement of all observed reflections. The structure
was solved using intrinsic phasing (SHELXT).32 (link) All non-H atoms were located in subsequent difference maps and refined
anisotropically with SHELXL-2014/7.33 H-atoms
on carbons were added at calculated positions and refined with a riding
model. O–H atoms were located in the difference map and refined
isotropically with U(iso) riding on O with DFIX constraints applied.
The structures of
with the CCDC (CCDC deposition numbers 1945208–1945210).
3
Single Crystal X-ray Diffraction Analysis
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The X-ray measurements were performed on a single crystal of the complex mounted on glass fiber and examined at given temperatures. Bruker D8 Venture APEX diffractometer equipped with a Photon 100 area detector using graphite-monochromate Mo-Kα radiation [λ = 0.71073 Å] was used for these measurements. Based on the difference map, the location of hydrogen atoms was determined. The absorption corrections were performed with the SCALE3 ABSPACK algorithm implemented in the CrysAlisPro software (Rigaku, Cedar Park, TX, USA) [70 ]. Hydrogen atoms bound to carbon were initially positioned geometrically, while the hydrogen atoms for the coordinated water molecules were found through the difference map. All hydrogen positions and isotropic displacement parameters were refined in a separate cycle. Hydrogen positions were checked for feasibility by examination of the hydrogen-bonding network. Crystallographic data for the complexes were deposited in the Cambridge Crystallographic Data Centre (CCDC, 12 Union Road, Cambridge, UK; e-mail: [email protected] ); CDC deposition numbers are 2,268,971, 22,69,465, 2,271,164. Crystal data collection and structure refinement are given in Table 6 .
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