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. 2024 Aug 30;9(Pt 8):x240810. doi: 10.1107/S2414314624008101

Table 2. Experimental details.

Crystal data
Chemical formula [Ni2(C8H6N3)2(C2H3O2)2(C5H8N2)2]
M r 716.09
Crystal system, space group Monoclinic, P21/n
Temperature (K) 100
a, b, c (Å) 11.1045 (7), 9.1489 (6), 15.8088 (11)
β (°) 92.210 (1)
V3) 1604.88 (18)
Z 2
Radiation type Mo Kα
μ (mm−1) 1.23
Crystal size (mm) 0.12 × 0.10 × 0.10
 
Data collection
Diffractometer Bruker APEX
Absorption correction Multi-scan (SADABS; Krause et al., 2015
Tmin, Tmax 0.875, 0.905
No. of measured, independent and observed [I > 2σ(I)] reflections 10468, 3946, 3617
R int 0.025
(sin θ/λ)max−1) 0.667
 
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.030, 0.079, 1.04
No. of reflections 3946
No. of parameters 214
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.44, −0.27

Computer programs: SMART and SAINT (Bruker, 2012), SHELXT (Sheldrick, 2015a), SHELXL2019/2 (Sheldrick, 2015b), ORTEP-3 for Windows (Farrugia, 2012), DIAMOND (Brandenburg et al., 2014) and publCIF (Westrip, 2010).