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Table 1 Crystal data and structure refinement for compounds 15 and 18

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 8.1060(1) 7.3050(1)
b 10.241(3) 8.6650(1)
c 12.952(4) 23.568(3)
α 90 90
β 90 90
γ 90 90
U3 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/eÅ-3 0.185, -0.172 0.353, -0.268