The open-arm L-alanine set's COD reference (2104782) is a 0.2 GPa room-temperature
diamond-anvil-cell structure (372 reflections, 43% complete), not the ambient one the
docs called it. The set's own cell (5.787 5.940 12.263) is the 100 K ambient form, so
the reference is now COD 2311261 (100 K, 5.791 5.944 12.269; Parsons, Flack & Wagner,
Acta Cryst. B69 (2013) 249-259). SHELXL's refined R1 does not depend on the starting
model (0.0546 vs 0.0524), but the fixed-model R1(F) the battery reports goes from 0.168
to 0.087, so that number now measures the data rather than the pressure difference;
cell_dev_pct likewise compares against the right cell.
Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01K5K8jvPPbmCrbqnWkddTuB
leonarski_fandClaude Opus 5.5
1903b8688d