This dataset covers additional analytical data and supplementary 3D printer files of a publication describing an NMR-based screening approach to monitor the formation of complexes. Changes within reaction mixtures containing metals and ligands were recorded on a small scale via a simple but reliable protocol. Based on the obtained data, we could draw conclusions on the formation of 2-(1', 2', 3'-triazol-1'yl)quinoxaline-based transition metal complexes. The NMR screening results obtained were confirmed by the repetition of selected experiments on a large scale (reported in the repository Chemotion) and wherever possible, the type of complex obtained was evaluated by crystal structure elucidation (reported in the CCDC). We could show the versatile complexation of the selected ligands with copper, gold, and silver in a bridging, chelating, or monodentate manner. The calculated theoretical properties supported the experimental results and enabled initial in silico predictions of similar compounds before conducting the complexation experiments and structural analyses. Links to further data in the Chemotion repository: https://dx.doi.org/10.14272/collection/cbu_2022-01-18; https://dx.doi.org/10.14272/collection/LSH_2023-12-07_2. Links to further data in the CCDC can be obtained with the following submission numbers: CCDC-2336030 to CCDC-2336038.