MicroED datasets of thiophene-fused cyclooctatetraene (rac-COTE)

MicroED datasets of thiophene-fused cyclooctatetraene (rac-COTE) were collected using Talos Arctica (200 kV) with the CMOS camera Ceta. The stage was controlled using SerialEM and diffraction images were independently collected using Velox software. For this reason, only frames with constant rotation speed should be used for data processing.

Rotation step (continuous) was ~-0.953°/frame and two tilt series were collected at 1 Hz: 72 data from 70° to 0° and 275 data from 0° to -68°. The calibrated camera length using Al powder was 819.71 mm. Crystals belonged to space group P-1 with a~12, b~12, c~14 Å, α=110.7, β=100.8, γ=94.7°. Finally 202 datasets were merged at 0.80 Å resolution (Ueda et al., 2021; CCDC 2061437) using DIALS+KAMO+XSCALE.

Collection condition:

gun lens 4, spot 11, C2: parallel beam condition, 0.086 e/Å2/sec, total 6.3 e/Å2

Note:

EMD files (hdf5 format) were transparently compressed using h5repack -f SHUF -f GZIP=4 command to reduce file size.

EMD file can be processed with DIALS using this dxtbx format file.

Metadata (machine parameters, stage tilt angles etc.) is stored as json format in /Data/Image/*/Metadata in emd file. See here for details.