Refinement indicators using IAM and HAR. More details are given in the ESI, Table S1.
| Selected parameters | (C6H6O2) (CO2)0.854 | C10H10N4F2 | CaF2 | (NH4)2(B6H6) | OsH6(PC12H19)2 |
|---|---|---|---|---|---|
| Space group | R3̄ (trigonal) | P21/n (monoclinic) | Fm3̄m (cubic) | Fm3̄m (cubic) | P21/n (monoclinic) |
| No. of unique reflections | 857 | 2975 | 96 | 364 | 13 109 |
| d min/Å (radiation source) | 0.58 (Mo) | 0.70 (Mo) | 0.40 (Ag) | 0.40 (Mo) | 0.58 (Mo) |
| # param's (const/rest), IAM vs. HAR | 51(3/0) vs. 70(1/0) | 204(7/0) vs. 258(1/4) | 3(0/0) vs. 3(0/0) | 11(0/0) vs. 11(0/0) | 421(0/0) vs. 636(0/6) |
| Level of theory | PBE/def2-TZVPP | PBE/def2-TZVPP | PBE/def2-TZVPP | PBE/def2-TZVPP | PBE-DKH2/x2c-TZVPP |
| Charge/multiplicity | 0/1 | 0/1 | +18/1 | +6/1 | 0/1 |
| R int/% | 1.73 | 5.36 | 6.73 | 2.41 | 5.82 |
| R1 (IAM)/% | 3.26 | 3.89 | 1.31 | 1.84 | 2.11 |
| R1 (HAR)/% | 1.45 | 2.14 | 1.14 | 0.95 | 1.92 |
| Δρ (IAM)/eÅ−3 | 0.581/−0.179 | 0.402/−0.313 | 0.690/−0.476 | 0.179/−0.216 | 1.128/−1.093 |
| Δρ (HAR)/eÅ−3 | 0.227/−0.254 | 0.175/−0.216 | 0.686/−0.415 | 0.119/−0.066 | 1.167/−0.938 |