Skip to main content
. 2022 Mar 22;7(Pt 3):x220295. doi: 10.1107/S2414314622002954

Table 3. Experimental details.

Crystal data
Chemical formula [Ni(C16H13ClN2O3)(C3H4N2)]
M r 443.52
Crystal system, space group Tetragonal, I41/a
Temperature (K) 295
a, c (Å) 30.879 (4), 8.0750 (16)
V3) 7700 (3)
Z 16
Radiation type Mo Kα
μ (mm−1) 1.18
Crystal size (mm) 0.35 × 0.25 × 0.16
 
Data collection
Diffractometer Bruker APEXII CCD area detector
Absorption correction Multi-scan (SADABS; Bruker, 2003)
T min, T max 0.735, 0.860
No. of measured, independent and observed [I > 2σ(I)] reflections 23938, 4924, 3431
R int 0.038
(sin θ/λ)max−1) 0.678
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.038, 0.106, 1.00
No. of reflections 4924
No. of parameters 259
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.79, −0.21

Computer programs: APEX2 and SAINT (Bruker, 2003), SHELXT (Sheldrick, 2015a ), SHELXL (Sheldrick, 2015b ) and OLEX2 (Dolomanov et al., 2009).