Skip to main content
. 2021 Apr 30;77(Pt 5):579–582. doi: 10.1107/S2056989021004424

Table 2. Experimental details.

Crystal data
Chemical formula [Sm(NO3)3(C30H28N2O4)]
M r 816.92
Crystal system, space group Monoclinic, C2
Temperature (K) 173
a, b, c (Å) 18.9105 (6), 15.7993 (5), 21.5738 (7)
β (°) 98.727 (1)
V3) 6371.0 (4)
Z 8
Radiation type Mo Kα
μ (mm−1) 1.92
Crystal size (mm) 0.59 × 0.30 × 0.10
 
Data collection
Diffractometer Bruker APEXIII CCD
Absorption correction Multi-scan
T min, T max 0.40, 0.83
No. of measured, independent and observed [I > 2σ(I)] reflections 40695, 15028, 12523
R int 0.042
(sin θ/λ)max−1) 0.732
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.033, 0.116, 0.83
No. of reflections 15028
No. of parameters 881
No. of restraints 49
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.84, −1.58
Absolute structure Flack x determined using 4865 quotients [(I +)−(I )]/[(I +)+(I )] (Parsons et al., 2013)
Absolute structure parameter 0.009 (9)

Computer programs: APEX3 and SAINT (Bruker, 2017), SHELXT2014/5 (Sheldrick, 2015a ), SHELXL2016/6 (Sheldrick, 2015b ), shelXle (Hübschle et al., 2011) and SHELXTL (Sheldrick, 2008).