Table 1.
Conditions dataframe, the tool used to determine the starting groups on which BLEND was executed. BC stands for base conditions in which the crystal was grown, CC for cryogenic conditions, DH for the type of dehydration procedure used, CO is a yes-no flag stating whether the heavy atom derivative comes from a co-crystallisation, and HA is the type of heavy atom. The dataframe also includes a column to assign a serial number (SN) to the specific group, and a column (NC) indicating the number of datasets for that specific group.
| BC | CC | DH | CO | HA | NC | SN |
|---|---|---|---|---|---|---|
| bc1 | cry2 | no | no | no | 13 | 1 |
| bc1 | cry1 | no | no | no | 14 | 2 |
| bc2 | cry1 | no | no | no | 5 | 3 |
| bc1 | cry1 | dh1 | no | no | 7 | 4 |
| bc1 | cry1 | dh1 | no | KlCl6 | 6 | 5 |
| bc1 | cry1 | dh1 | no | Tantalum | 1 | 6 |
| bc1 | cry1 | dh1 | no | Hg(Thi) | 3 | 7 |
| bc1 | cry1 | dh1 | no | Pt(PIP) | 1 | 8 |
| bc1 | cry1 | dh1 | yes | Pt(PIP) | 1 | 9 |
| bc1 | cry1 | dh1 | no | KAu(CN)2 | 3 | 10 |
| bc1 | cry1 | dh1 | yes | KAu(CN)2 | 1 | 11 |
| bc1 | cry1 | dh1 | no | Hg(Ace) | 1 | 12 |
| bc1 | cry1 | dh1 | no | K2PtCl4 | 59 | 13 |
| bc3 | cry1 | dh1 | no | K2PtCl4 | 23 | 14 |
| bc1 | cry1 | dh2 | no | K2PtCl4 | 4 | 15 |
| bc1 | cry3 | dh2 | no | K2PtCl4 | 24 | 16 |
| bc1 | cry1 | dh1 | yes | K2PtCl4 | 4 | 17 |
| bc1 | cry1 | dh1 | no | Hg(PMA) | 1 | 18 |
| bc1 | cry1 | dh1 | no | K2PtI6 | 1 | 19 |
| bc1 | cry1 | dh1 | yes | OsCl3 | 1 | 20 |
| bc1 | cry1 | dh1 | yes | AgN | 1 | 21 |
| bc1 | cry1 | dh1 | yes | I3C(magic triangle) | 1 | 22 |
| bc1 | cry1 | dh1 | yes | GdCl3 | 9 | 23 |
| bc1 | cry1 | dh1 | no | Os | 5 | 24 |
| bc3 | cry1 | dh1 | no | Os | 28 | 25 |
| bc1 | cry1 | dh2 | no | Os | 11 | 26 |
| bc3 | cry1 | dh2 | no | Os | 42 | 27 |