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. 2017 Mar 31;73(Pt 4):637–639. doi: 10.1107/S2056989017004613

Table 2. Experimental details.

Crystal data
Chemical formula [Ni(C20H14ClN3O)]
M r 406.50
Crystal system, space group Monoclinic, P21/c
Temperature (K) 100
a, b, c (Å) 7.5510 (4), 17.8689 (9), 12.6834 (6)
β (°) 109.9504 (14)
V3) 1608.64 (14)
Z 4
Radiation type Mo Kα
μ (mm−1) 1.39
Crystal size (mm) 0.46 × 0.27 × 0.25
 
Data collection
Diffractometer Rigaku R-AXIS RAPID
Absorption correction Multi-scan (ABSCOR; Higashi, 1995)
T min, T max 0.476, 0.712
No. of measured, independent and observed [F 2 > 2.0σ(F 2)] reflections 15243, 3638, 3177
R int 0.039
(sin θ/λ)max−1) 0.647
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.042, 0.103, 1.04
No. of reflections 3638
No. of parameters 238
No. of restraints 1
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 1.35, −0.37

Computer programs: RAPID-AUTO (Rigaku, 1995), SHELXS2013 (Sheldrick, 2008), SHELXL2016 (Sheldrick, 2015) and CrystalStructure (Rigaku, 2014).