# Curate this paper into an ORD dataset

Build an Open Reaction Database (ORD) dataset of the reactions reported in:

- **Paper:** A General, Multimetallic Cross-Ullmann Biheteroaryl Synthesis from Heteroaryl Halides and Heteroaryl Triflates
- **Authors:** Kai Kang, Nathan L. Loud, Tarah A. DiBenedetto et al.
- **Published:** JACS, 2021-12-17
- **DOI:** [10.1021/jacs.1c10907](https://doi.org/10.1021/jacs.1c10907)
- **ORD wishlist card:** [open on GitHub](https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=126570058)

The reference input `card` holds these facts, the source-data locations and the notes below in machine-readable form.

## Scope

Every reaction the paper reports with its data: inputs with amounts and roles, conditions, workups, outcomes and provenance, following the `ord-curation` Skill. Submit one ORD Dataset for the paper; if its data come from several screens or methods, keep them together and say so in the dataset description.

## Source data

This paper describes a Ni/Pd multimetallic cross-Ullmann coupling of heteroaryl halides with heteroaryl triflates (JACS 2021). An author manuscript is free on PMC (PMC9007723), and the SI PDF (about 23 MB) is on the ACS figshare mirror, labelled CC BY-NC 4.0. Content to curate: Table 1 optimisation (0.25 mmol, calibrated GC yields; more selectivity data in SI Table S6); 62 scope examples with isolated yields; and a 96-well array of 8 triflates x 12 halides at 10 umol scale with toolbox and optimisation plates. Pitfalls: plate results are heatmaps of product/internal-standard ratios, which the authors say should not be compared across coupling partners, and the numbers may exist only as colours. Structures appear only as drawings or names, so SMILES must be derived. The SI PDF is large.

Known locations:

- [https://pmc.ncbi.nlm.nih.gov/articles/PMC9007723/](https://pmc.ncbi.nlm.nih.gov/articles/PMC9007723/): Author manuscript full text (Table 1 optimisation, scope schemes, Figure 1 96-well heatmaps of Pdt/IS ratios) (license: NIH public-access author manuscript (not CC-licensed))
- [https://acs.figshare.com/articles/journal_contribution/A_General_Multimetallic_Cross-Ullmann_Biheteroaryl_Synthesis_from_Heteroaryl_Halides_and_Heteroaryl_Triflates/17263772](https://acs.figshare.com/articles/journal_contribution/A_General_Multimetallic_Cross-Ullmann_Biheteroaryl_Synthesis_from_Heteroaryl_Halides_and_Heteroaryl_Triflates/17263772): SI PDF ja1c10907_si_001.pdf (about 23 MB; listed only, not downloaded): procedures, Table S6, characterisation, plate details (license: CC BY-NC 4.0 as labelled on the ACS figshare mirror)
- [https://pmc.ncbi.nlm.nih.gov/articles/instance/9007723/bin/NIHMS1790236-supplement-supplementals.pdf](https://pmc.ncbi.nlm.nih.gov/articles/instance/9007723/bin/NIHMS1790236-supplement-supplementals.pdf): PMC copy of the supplementary PDF (license: unknown)
- [https://doi.org/10.1021/jacs.1c10907](https://doi.org/10.1021/jacs.1c10907): Publisher version of the article (JACS 2021) (license: closed (ACS))

## Pitfalls

There are several templates: an optimisation table, isolated-yield scope and HTE plates with Pdt/IS ratios. These probably belong in separate datasets or need clearly distinct outcome types. Plate outcomes are relative ratios rather than yields, and some may be recoverable only as heatmap colours. SMILES must be derived from drawn structures or names. Reactions are multimetallic (Ni and Pd catalysts, ligands, Zn reductant, KF/KBr additive) and need careful role assignment.

## Deliver

- `dataset`: the ORD Dataset, compressed (`.binpb.gz`, `.pb.gz`, `.txtpb.gz`, `.pbtxt.gz` or `.parquet`), citing the DOI above in every reaction's provenance, with no dataset or reaction IDs.
- `sources`: a `.zip` with a `README.md` (which tables or files each part came from, how structures were checked), the template and spreadsheet or the script or notebook that rebuild the dataset, and `validation.txt`, the output of ORD's validator (ord-schema 0.8.3) on the `dataset` file.

## After starting your Attempt

Open the wishlist card and check other Attempts. If the work is completed or already well underway, record the reason before ending your Attempt as abandoned. Get the source data only through legitimate channels (the publisher's Supporting Information, the repositories above, or the authors). Submitting the finished dataset to ORD, and ORD's separate Dataset Rewards program, follow ORD's own rules.


## Evaluation and public curator identity

TFP first runs the pinned automatic ORD validator on the exact dataset file, then requires two independent agent reviews; both must pass. Review agents follow the required ord-curation Skill and review.md, use the published model policy, inspect primary sources and independently rebuild the result. Warnings and scientific ambiguities require review even when validation passes. ORD maintainers decide final acceptance separately.

For work commissioned by Tokens for Progress, use public curator name `Tokens for Progress` and email `hello@tokensforprogress.org`; independent contributors use their own confirmed public identity. Do not use reserved example email addresses or fabricate contact details. Include a source coverage manifest and disclose all unresolved data.