Table 2. Diffraction dataa.
Dataset | dmin (Å) | Space Group |
Redundancy | Completeness | Rmergeb | <I>/δ | λ (Å) |
---|---|---|---|---|---|---|---|
SeZ2-bis
λ1 |
1.70 | C2221 | 4.6 | 98.2 (93.5) | 4.8 (25.7) | 31.9 (4.8) | 0.97903 |
SeZ2-bis
λ2 |
1.70 | C2221 | 8.9 | 98.9 (93.2) | 5.1 (33.5) | 29.6 (3.8) | 0.97936 |
SeZ2-bis
λ3 |
1.70 | C2221 | 9.0 | 99.4 (95.8) | 6.2 (63.0) | 25.0 (2.2) | 0.97174 |
SeZ2-cac | 1.75 | C2221 | 2.1 | 100 (99.8) | 9.4 (30.1) | 19.9 (6.6) | 0.96784 |
Z2-bis | 2.00 | P21 | 3.8 | 99.8 (98.5) | 6.5 (25.1) | 21.4 (5.9) | 0.97157 |
Z3 | 3.00 | P65 | 2.2 | 99.5(99.4) | 8.0 (43.1) | 15.9 (3.0) | 0.96788 |
SeZ6 λ1 | 2.30 | P3121 | 13.3 | 100 (100) | 6.8 (22.5) | 28.6 (8.3) | 0.97927 |
SeZ6 λ1 | 2.30 | P3121 | 13.2 | 100 (100) | 7.3 (28.5) | 26.4 (6.8) | 0.97937 |
SeZ6 λ1 | 2.30 | P3121 | 13.3 | 100 (100) | 9.3 (48.2) | 21.0 (3.9) | 0.96789 |
SeZ8-PO4
λ1 |
2.00 | P212121 | 11.9 | 99.6 (99.3) | 10.2 (44.5) | 18.6 (4.4) | 0.97924 |
SeZ8-PO4
λ2 |
2.00 | P212121 | 11.9 | 99.6 (98.9) | 11.0 (48.2) | 17.9 (4.2) | 0.97929 |
SeZ8-PO4
λ3 |
2.00 | P212121 | 11.2 | 99.0 (96.5) | 19.1 (77.9) | 12.0 (2.7) | 0.96784 |
Z8-PO4 | 1.76 | P212121 | 3.7 | 99.0 (95.7) | 5.4 (25.6) | 33.5 (6.5) | 0.97921 |
Z8-apo | 2.60 | P21212 | 2.3 | 97.7 (95.9) | 7.7 (35.5) | 15.8 (3.6) | 0.97921 |
SeZ16 λ1 | 2.70 | P4332 | 24.0 | 100 (100) | 6.5 (35.2) | 43.2 (8.4) | 0.97918 |
SeZ16 λ2 | 2.70 | P4332 | 24.0 | 100 (100) | 6.5 (38.2) | 44.8 (7.9) | 0.97935 |
SeZ16 λ3 | 2.70 | P4332 | 24.0 | 100 (100) | 8.5 (59.5) | 34.3 (4.9) | 0.96788 |
Values in the outermost shell are given in parentheses.
Rmerge = (Σ |li − < li > |) / Σ |li|, where li is the integrated intensity of a given reflection.