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. 2020 Jan 1;76(Pt 1):91–94. doi: 10.1107/S2056989019016852

Table 3. Experimental details.

Crystal data
Chemical formula C28H22N4O9
M r 558.49
Crystal system, space group Monoclinic, C2/c
Temperature (K) 100
a, b, c (Å) 15.954 (4), 5.4599 (12), 28.397 (6)
β (°) 92.299 (5)
V3) 2471.7 (10)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.11
Crystal size (mm) 0.38 × 0.24 × 0.14
 
Data collection
Diffractometer Bruker APEX DUO CCD area detector
Absorption correction Multi-scan (SADABS; Bruker, 2012)
T min, T max 0.879, 0.956
No. of measured, independent and observed [I > 2σ(I)] reflections 35811, 2830, 2591
R int 0.038
(sin θ/λ)max−1) 0.650
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.100, 0.353, 1.15
No. of reflections 2830
No. of parameters 192
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.31, −0.31

Computer programs: APEX2 and SAINT (Bruker, 2012), SHELXS97 (Sheldrick, 2008), SHELXL2013 (Sheldrick, 2015), Mercury (Macrae et al., 2006) and PLATON (Spek, 2009).