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Single-crystal X-ray diffraction datasets for the 'beta' polymorph of 1,3-diacetylpyrene

Version 1.0

Makal, Anna; Aleksandra Zwolenik, 2024, "Single-crystal X-ray diffraction datasets for the 'beta' polymorph of 1,3-diacetylpyrene", https://doi.org/10.18150/SWDNTW, RepOD, V1

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Description

The crystals of the title compound were investigated by means of single-crystal X-ray diffraction at a number of different temperatures. Experiments were conducted in two overlapping series: the LT series covering range 110 - 230K (measurements every 10K) and the HT series covering range 190 - 350K (measurements every 20K)

The dataset contains 22 zip files:

01_110_LT.zip : raw diffraction data collected at 110K and the CrysAlisPro processed files for the 1,3-diacetylpyrene

02_120_LT.zip : raw diffraction data collected at 120K and the CrysAlisPro processed files for the 1,3-diacetylpyrene

03_130_LT.zip : raw diffraction data collected at 130K and the CrysAlisPro processed files for the 1,3-diacetylpyrene

04_140_LT.zip : raw diffraction data collected at 140K and the CrysAlisPro processed files for the 1,3-diacetylpyrene

05_150_LT.zip : raw diffraction data collected at 150K and the CrysAlisPro processed files for the 1,3-diacetylpyrene

06_160_LT.zip : raw diffraction data collected at 160K and the CrysAlisPro processed files for the 1,3-diacetylpyrene

07_170_LT.zip : raw diffraction data collected at 170K and the CrysAlisPro processed files for the 1,3-diacetylpyrene

08_180_LT.zip : raw diffraction data collected at 180K and the CrysAlisPro processed files for the 1,3-diacetylpyrene

09_190_LT.zip : raw diffraction data collected at 190K and the CrysAlisPro processed files for the 1,3-diacetylpyrene

10_200_LT.zip : raw diffraction data collected at 200K and the CrysAlisPro processed files for the 1,3-diacetylpyrene

11_210_LT.zip : raw diffraction data collected at 210K and the CrysAlisPro processed files for the 1,3-diacetylpyrene

12_220_LT.zip : raw diffraction data collected at 220K and the CrysAlisPro processed files for the 1,3-diacetylpyrene

13_230_LT.zip : raw diffraction data collected at 230K and the CrysAlisPro processed files for the 1,3-diacetylpyrene

1_190_HT.zip : raw diffraction data collected at 190K and the CrysAlisPro processed files for the 1,3-diacetylpyrene

2_210_HT.zip : raw diffraction data collected at 210K and the CrysAlisPro processed files for the 1,3-diacetylpyrene

3_230_HT.zip: raw diffraction data collected at 230K and the CrysAlisPro processed files for the 1,3-diacetylpyrene

4_250_HT.zip : raw diffraction data collected at 250K and the CrysAlisPro processed files for the 1,3-diacetylpyrene

5_270_HT.zip : raw diffraction data collected at 270K and the CrysAlisPro processed files for the 1,3-diacetylpyrene

6_290_HT.zip : raw diffraction data collected at 290K and the CrysAlisPro processed files for the 1,3-diacetylpyrene

7_310_HT.zip : raw diffraction data collected at 310K and the CrysAlisPro processed files for the 1,3-diacetylpyrene

8_330_HT.zip : raw diffraction data collected at 330K and the CrysAlisPro processed files for the 1,3-diacetylpyrene

9_350_HT.zip : raw diffraction data collected at 350K and the CrysAlisPro processed files for the 1,3-diacetylpyrene


##Crystallization

A single crystal (< 0.5mg) of pure 1,3-di-acetylpyrene in its "alpha" form was slowly bought to melt on a hot stage at 200C and then rapidly cooled down to room temperature. This resulted in an aggregate of a few single crystal domains of the new, "beta" polymorph, from which a single domain was cut out.

##Data collection

The data were collected using Rigaku Oxford Diffraction SuperNova four-circle diffractometer equipped with a micro-focus sealed tube and a hybrid pixel (HyPix) detector. The temperature was controlled by Oxford Cryosystems low-temperature nitrogen gas-flow device.

##Preliminary data processing.

The determination of unit cell, data reduction and absorption correction were performed in software provided with the diffractometer - using CrysAlis PRO Version 1.171.39.43d.




Subject
Chemistry; Physics
Keyword

singel-crystal x-ray structure determination, atomic displacement parameters, anharmonic vibrations, multi-temperature, crystallography

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13_230_LT.zip
ZIP Archive - 248.0 MB - Nov 13, 2024 - 1 Download
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12_220_LT.zip
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11_210_LT.zip
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10_200_LT.zip
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09_190_LT.zip
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08_180_LT.zip
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07_170_LT.zip
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06_160_LT.zip
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05_150_LT.zip
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04_140_LT.zip
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