leonarski_fandClaude Opus 5.5
dcc710a226
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Open arm, all IRRMC, single Cu K-alpha sweeps on Rigaku Saturn CCDs read through the d*TREK SMV path: 3mc4 (H 3), 3meb (P 1 21 1, Saturn 944, overflow ratio 32), 3p85 (P 63 2 2), 3r6o (I 41), 5uth (P 31 2 1), 5vml (P 42 21 2), 6cee and 6v2r (P 21 21 21 / P 41 21 2, Saturn A200, unbinned 2048x2048, 0.1 mm pixels). Detector 2theta spans -10 to +10 deg. Run 20261002-1326_84228b_home-source-12: all pass except 3r6o, called I 4 2 2 against the deposited I 41 with twinning suspected (<|L|> 0.32). Two further candidates (3r6h, 3sgw) were dropped: what the repository lists as one dataset is two sweeps under one file template, split by a phi change, which the reader refuses. In-house arm: aspirin (20 and 25 keV), anhydrous citric acid, HEPES and YAG, measured at X10SA. The reference is XDS's CORRECT.LP (refs --write) with the space group taken from the literature as ref_override, because XDS reports only Sohncke groups; each override cites its COD entry and paper. Run 20261002-1354_84228b_small-molecules-inhouse: four pass, including HEPES as P b c a where XDS has P 21 21 21; YAG is called I 41 3 2 against I a -3 d (both programs merge it poorly, rugnux CC1/2 0.40, XDS ISa 3.2). EXTERNAL_TEST_DATA.md gains the eight depositions (DOIs checked on DataCite) and updated counts; the battery README lists the small-molecule standards and has the current count of symlinked open-arm directories (42). Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>