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. 2023 Jul 14;79(Pt 8):722–725. doi: 10.1107/S2056989023006059

Table 2. Experimental details.

Crystal data
Chemical formula [Ni(C12H14O4)(C16H18N4)]
M r 547.28
Crystal system, space group Monoclinic, C2/m
Temperature (K) 293
a, b, c (Å) 14.489 (3), 20.198 (4), 10.741 (2)
β (°) 127.46 (3)
V3) 2495.2 (12)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.82
Crystal size (mm) 0.60 × 0.20 × 0.10
 
Data collection
Diffractometer Rigaku Mercury CCD
Absorption correction Multi-scan (Jacobson, 1998)
T min, T max 0.639, 0.922
No. of measured, independent and observed [I > 2σ(I)] reflections 12149, 2343, 1975
R int 0.060
(sin θ/λ)max−1) 0.602
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.065, 0.148, 1.15
No. of reflections 2343
No. of parameters 174
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.39, −0.42

Computer programs: CrysAlis PRO (Rigaku OD, 2021), OLEX2.solve (Bourhis et al., 2015), SHELXL (Sheldrick, 2015) and OLEX2 (Dolomanov et al., 2009).