Ibuprofen - Sample 3 NanED Round Robin, Data: ESR4 & ESR5

Ibuprofen

The following submission contains the data collection and processing of datasets for the sample ibuprofen under the NanEd round-robin project.  Many crystals were identified, and data were collected using the continuous rotation data acquisition technique, out of which two crystals (Crystal 1 & Crystal 2), which were found to complement each other and improve the completeness of the reflection data, were selected.  All the data sets were processed with PETS2 software. The table below summarizes the data collection parameters for the data sets. The following data is also included as a word file in the data folder.

General information:

Project

NanED (www.naned.eu)

ESR Project

ESR4 & ESR5 - Round Robin

Project Label

RR1

Sample Label

RR1-S3_PRAHA

Data set Label

RR1-S3_PRAHA-CROT

Instrumental:

Instrument

Transmission electron microscope FEI Tecnai G2 20

Radiation source

LaB6

Accelerating voltage

200 kV

Wavelength

0.0251 Å

Probe Type

Microdiffraction

Beam Convergence

Parallel beam, convergence <0.1mrad

Detector

Hybrid pixel detector ASI Cheetah (side-mounted)

Number of pixels in the image

512 x 512

Pixel size

55 µm x 55 µm

Effective camera length

1200 mm

Beam Diameter (crystal 1)

650 nm

Beam Diameter (crystal 2)

800 nm

Calibration constant

0.006895 Å-1/pixel

Sample description:

Name

Ibuprofen

Chemical composition

C13H18O2

Sample source

Thermo Scientific (catalog. No: 333200050, lot: A0424385)

Sample preparation

Powder crushed on an agate mortar and deposited on an ionized Cu grid with holey C film

Experimental:

Data Type

Electron diffraction data - 3D ED

Data collection method

Continuous Rotation

Temperature (K) used during data collection

95.15 K

Number of crystals contributing to the data set

2

Number of experimental frames: Crystal 1

340

tilt range, tilt step, tilt per frame

-55° to +30°, 0.25°, 0.25°

Exposure time per frame: Crystal 1

283 ms

Number of experimental frames: Crystal 2

360

tilt range, tilt step, tilt per frame

-50° to +40°, 0.25°, 0.25°

Exposure time per frame: Crystal 2

283 ms

Software:

Software used for the data collection

RATS software

Software used for processing

PETS2 (ver 2.2.20220701.0941)

Authorship and bibliography

Author(s) of the data

Hrushikesh Chintakindi (ESR4) & Ashwin Suresh (ESR5)

Related data

Publication(s)

Files and data formats

Image folder

dp-crot : Folder containing images of the diffraction pattern from each frame.

Image format

tiff_16bit

Additional folders/files

crystal_image : image of the crystal

S3_21-crot-025_petsdata: Log files of PETS2 processing for crystal 1

S3_21-crot-025.pts2:_input file for the program PETS2 used for processing  the data for crystal 1

S3_C7_4-crot-025_petsdata: Log files of PETS2 processing for crystal 2

S3_C7_4-crot-025.pts2:_input file for the program PETS2 used for processing  the data for crystal 2

Notes:

The software, RATS used for data collection is an in-house software developed in FZU, Praha.

*Project Label "RR1" stands for Round Robin 1

*Data set label "RR1-S3_PRAHA-CROT" stands for Round Robin 1 sample 3 from Prague,  data collection method Continuous Rotation.

*The additional files can be found in the folder:

data_collection&processing