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. 2017 Jun 7;73(Pt 7):963–966. doi: 10.1107/S2056989017007745

Table 2. Experimental details.

Crystal data
Chemical formula [Co(C57H52N6O6)]
M r 975.97
Crystal system, space group Monoclinic, P21/n
Temperature (K) 100
a, b, c (Å) 17.2445 (6), 14.1398 (5), 19.6452 (7)
β (°) 93.3307 (12)
V3) 4782.1 (3)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.42
Crystal size (mm) 0.37 × 0.20 × 0.06
 
Data collection
Diffractometer Bruker D8 QUEST System
Absorption correction Multi-scan (SADABS; Bruker, 2013)
T min, T max 0.904, 0.975
No. of measured, independent and observed [I > 2σ(I)] reflections 70434, 10590, 8774
R int 0.062
(sin θ/λ)max−1) 0.643
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.043, 0.106, 1.06
No. of reflections 10590
No. of parameters 667
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.69, −0.43

Computer programs: APEX2 (Bruker, 2013),SAINT and XPREP (Bruker, 2013), SHELXT (Sheldrick, 2015a ), SHELXL2014 and SHELXCIF2014 (Sheldrick, 2015b ), XP (Sheldrick, 2008) and enCIFer (Allen et al., 2004).