Table 2. Information for quality control of the multipole models for each dataset.
Values with both an I > 3σ and no I/σ cutoff are included, separated by a slash. Numbers in parenthesis are associated with the refinement using I > 3σ and data up to 1.17 Å−1 for comparison, while all other values in this table are given for the full resolution range [max sinθ/λ (Å−1)]. N ref/N v is the number of reflections used in the refinement, N ref, divided by the number of parameters refined in the model, N v. N rejected is the number of reflections omitted due to the I > 3σ criterion.
| SPring-8 | Stadivari | Supernova | Synergy_Ag | Synergy_Mo | |
|---|---|---|---|---|---|
| Max sinθ/λ (Å−1) | 1.45 (1.17) | 1.17/1.17 | 1.17/1.17 | 1.25/1.25 (1.17) | 1.25/1.25 (1.17) |
| R(F) (%) | 1.36 (0.96) | 1.37/3.14 | 2.92/8.16 | 1.46/2.56 (1.33) | 1.33/2.05 (1.26) |
| R(F 2) (%) | 1.64 (1.38) | 1.65/1.89 | 3.37/4.22 | 1.60/1.69 (1.52) | 1.65/1.71 (1.59) |
| GOF | 1.087 (1.148) | 1.183/1.082 | 0.990/0.917 | 1.016/0.955 (1.013) | 1.023/0.972 (1.012) |
| N ref | 11027 (6498) | 4961/6337 | 4327/7052 | 6351/7930 (5646) | 6299/7536 (5612) |
| N rejected | 2132 (628) | 1376/0 | 2648/0 | 1579/0 (1185) | 1237/0 (1004) |
| N ref/N v | 33.42 (19.69) | 15.03/19.20 | 13.11/21.37 | 19.25/24.03 (17.11) | 19.09/22.84 (17.01) |
| Gross residual (e Å−3) | 0.028 (0.020) | 0.025/0.042 | 0.057/0.097 | 0.027/0.037 (0.024) | 0.025/0.032 (0.024) |
| Min residual (e Å−3) | −0.12 (−0.09) | −0.10/−0.21 | −0.25/−0.40 | −0.13/−0.15 (−0.11) | −0.12/−0.14 (−0.11) |
| Max residual (e Å−3) | 0.21 (0.14) | 0.11/0.18 | 0.25/0.39 | 0.10/0.14 (0.09) | 0.09/0.12 (0.09) |
| Correlation coefficient | 0.77: κ(C)/M1 on C2 | 0.70: κ(C)/M1 on C1 and C3 | 0.77: M1 on N1 and C1 | 0.77: M1 on C2 and C3 | 0.72: κ(C)/M1 on C1, C2 and C3 |