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. 2018 Jul 6;74(Pt 8):1042–1048. doi: 10.1107/S2056989018009301

Table 5. Experimental details.

Crystal data
Chemical formula [Ni(C7H9NO)2(H2O)2](NO3)2
M r 465.05
Crystal system, space group Triclinic, P Inline graphic
Temperature (K) 293
a, b, c (Å) 7.782 (5), 8.185 (5), 8.811 (5)
α, β, γ (°) 96.785 (5), 113.856 (5), 109.140 (5)
V3) 464.0 (5)
Z 1
Radiation type Mo Kα
μ (mm−1) 1.11
Crystal size (mm) 0.18 × 0.11 × 0.08
 
Data collection
Diffractometer Bruker APEXII
No. of measured, independent and observed [I > 2σ(I)] reflections 2478, 2478, 2471
R int 0.019
(sin θ/λ)max−1) 0.685
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.018, 0.051, 1.08
No. of reflections 2478
No. of parameters 133
No. of restraints 4
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.42, −0.29

Computer programs: APEX2 and SAINT (Bruker, 2006), SIR2002 (Burla et al., 2003), SHELXL (Sheldrick, 2015), ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows and WinGX (Farrugia, 2012), PLATON (Spek, 2009) and Mercury (Macrae et al., 2006).