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All refinements were performed iteratively until convergence was achieved.
| Model | R1gt (%) | R1all (%) | wR2gt(%) | wR2all (%) | Peak/hole (e Å−3) |
|---|---|---|---|---|---|
| IAM | 3.35 | 4.00 | 9.06 | 9.56 | 0.40/−0.20 |
| IAM–TAAM (neutral) | 2.62 | 3.27 | 6.59 | 6.94 | 0.26/−0.27 |
| IAM–TAAM (charge) | 2.64 | 3.29 | 6.71 | 7.05 | 0.27/−0.28 |
| HAR–TAAM (charge) | 2.64 | 3.29 | 6.69 | 7.05 | 0.27/−0.28 |
