From: A cobalt complex of a microbial arene oxidation product
Compound | 15 | 18 |
---|---|---|
CCDC Number | 838051 | 838052 |
Empirical formula | C10H14O5 | C16H19CoO4 |
Formula weight | 214.21 | 334.24 |
Crystal system | Orthorhombic | Orthorhombic |
Space group | P212121 | P212121 |
a/Ã… | 8.1060(1) | 7.3050(1) |
b/Ã… | 10.241(3) | 8.6650(1) |
c/Ã… | 12.952(4) | 23.568(3) |
α/° | 90 | 90 |
β/° | 90 | 90 |
γ/° | 90 | 90 |
U/Ã…3 | 1075.19(5) | 1491.80(3) |
Z | 4 | 4 |
D c /gcm-3 | 1.323 | 1.488 |
μ/mm-1 | 0.106 | 1.163 |
F(000) | 456 | 696 |
Crystal size/mm | 0.20 × 0.15 × 0.10 | 0.24 × 0.20 × 0.12 |
Theta min., max for data collection | 3.98, 30.51 | 7.88, 30.53 |
Index ranges | -9 ≤ h ≤ 11; -14 ≤ k ≤ 14; -18 ≤ l ≤ 18 | -10 ≤ h ≤ 10; -12 ≤ k ≤ 12; -31 ≤ l ≤ 33 |
Reflections collected | 19801 | 27485 |
Independent reflections, Rint | 3116, 0.0380 | 4488, 0.0474 |
Completeness | θ = 30.51°, 96.4% | θ = 30.53°, 97.5% |
Max., min. transmission | 0.9894, 0.9790 | 0.8731, 0.7678 |
Data/restraints/parameters | 3116/0/151 | 4488/0/267 |
Goodness-of-fit on F2 | 1.031 | 1.203 |
Final R1, wR2 [I > 2σ(I)] | 0.0322, 0.0712 | 0.0299, 0.0654 |
Final R1, wR2 (all data) | 0.0419, 0.0754 | 0.0333, 0.0663 |
Absolute structure parameter [50] | 0.1(7) | -0.007(12) |
Largest diff. peak, hole/eÃ…-3 | 0.185, -0.172 | 0.353, -0.268 |