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. 2023 Feb 23;79(Pt 3):226–230. doi: 10.1107/S2056989023001470

Table 2. Experimental details.

Crystal data
Chemical formula [Ni(C6H14N2O)2(H2O)2]Cl2
M r 426.02
Crystal system, space group Monoclinic, P21/n
Temperature (K) 298
a, b, c (Å) 8.6495 (4), 8.6593 (4), 13.1882 (6)
β (°) 107.415 (1)
V3) 942.50 (8)
Z 2
Radiation type Cu Kα
μ (mm−1) 4.30
Crystal size (mm) 0.18 × 0.15 × 0.10
 
Data collection
Diffractometer Bruker D8 VENTURE diffractometer with PHOTON II detector
Absorption correction Multi-scan (SADABS; Bruker, 2016)
T min, T max 0.453, 0.622
No. of measured, independent and observed [I > 2σ(I)] reflections 15220, 1632, 1564
R int 0.043
(sin θ/λ)max−1) 0.592
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.059, 0.165, 1.08
No. of reflections 1632
No. of parameters 143
No. of restraints 113
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.70, −0.39

Computer programs: APEX3, SAINT and XPREP (Bruker, 2016), SHELXT2018/2 (Sheldrick, 2015a ), SHELXL2018/3 (Sheldrick, 2015b ) and PLATON (Spek, 2020).