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docs: confirmed cells for three small-molecule sets; drop the unprocessable CCD one

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The four Diamond I19 small-molecule datasets had no reference of any kind, so a run
on them could not be scored at all. Three now have one, each from a published
structure with its DOI verified against Crossref; the fourth has a published space
group but no numeric cell anywhere, which is recorded as such.

Also removes the "obtained but not in the table" section. That dataset is stored as
CCD TIFFs the reader does not support, so it is not processed here and adds nothing
to a page about what the test corpus contains.

Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01EFEJG6WBQv8th4UJFNe53N
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leonarski_f
2026-08-31 11:02:38 +02:00
co-authored by Claude Opus 5
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@@ -181,16 +181,6 @@ The authors of the second letter also published their own reciprocal-space recon
6RLR data as a separate Zenodo record,
[10.5281/zenodo.6961763](https://doi.org/10.5281/zenodo.6961763).
## Obtained but not in the table
One further deposition was downloaded and is not listed above: SBGrid
[10.15785/sbgrid/1295](https://doi.org/10.15785/sbgrid/1295), the room-temperature Bragg and
diffuse-scattering data behind [4WOR](https://www.rcsb.org/structure/4WOR), collected at CHESS A1
in 1995. The images are stored as CCD TIFFs written by the detector software of the time, a
format the reader does not support, so the dataset is not processed here and the detector could
not be read from its images. It is named because the data are public and the deposition deserves
the same credit as the rest.
## Detector: image file vs PDB entry
For 76 of the 77 PDB-coded rows both the image file and the PDB entry name a detector. (For
@@ -247,6 +237,19 @@ reader that globs `*.img` will pick them up, so they are named here rather than
| `metformin` | Zenodo record 10.5281/zenodo.20135265 | a small-molecule dataset, not a PDB deposition |
| `nidppe` | Zenodo record 10.5281/zenodo.20041091 | a small-molecule dataset, not a PDB deposition |
Three of the four small-molecule sets have a published structure to check a run against. These are
reference values from the literature, not results obtained here.
| Dataset | Space group | Cell (A, deg) | T | Reference |
|---|---|---|---|---|
| `dnba` | `C 1 2/c 1` (15) | 20.2635 8.7575 9.6697 / 90 109.941 90 | 30 K | the Zenodo record's own title and the `xia2.html` the depositors ship inside it, corroborated by COD 4510614/4510615 - Cryst. Growth Des. **13** (2013) 1861-1871 [doi:10.1021/cg300906j](https://doi.org/10.1021/cg300906j) |
| `metformin` | `P 1 21/c 1` (14) | 7.9104 13.8794 7.9310 / 90 114.606 90 | 100 K | the hydrochloride, form I; COD 2108029 - Acta Cryst. B**73** (2017) 10-22 [doi:10.1107/S2052520616017844](https://doi.org/10.1107/S2052520616017844) |
| `nidppe` | `P 1 21/c 1` (14) | 11.2779 13.3386 15.8739 / 90 98.7953 90 | 150 K | COD 2012031 - Acta Cryst. C**57** (2001) 690-693 [doi:10.1107/S0108270101003961](https://doi.org/10.1107/S0108270101003961) |
`cuhf2` has no confirmed cell. Its space group is published as `P 4/n m m` (Phys. Rev. B **81**,
064422 (2010) [doi:10.1103/PhysRevB.81.064422](https://doi.org/10.1103/PhysRevB.81.064422)) but no
numeric cell was located, so a run on it can be scored on the space group and not on the cell.
## Licences
Each dataset carries the licence of its own deposition, stated on the record page linked