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. 2020 Nov 17;76(Pt 12):1841–1845. doi: 10.1107/S2056989020015121

Table 3. Experimental details.

Crystal data
Chemical formula [Ni(NCS)2(C5H12N2S)2]
M r 439.32
Crystal system, space group Monoclinic, P2/c
Temperature (K) 200
a, b, c (Å) 10.7245 (3), 6.2050 (3), 15.1579 (5)
β (°) 103.140 (3)
V3) 982.28 (6)
Z 2
Radiation type Mo Kα
μ (mm−1) 1.42
Crystal size (mm) 0.12 × 0.09 × 0.07
 
Data collection
Diffractometer Stoe IPDS2
Absorption correction Numerical (X-RED and X-SHAPE; Stoe & Cie, 2002)
T min, T max 0.716, 0.874
No. of measured, independent and observed [I > 2σ(I)] reflections 9982, 1945, 1607
R int 0.070
(sin θ/λ)max−1) 0.617
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.038, 0.098, 1.05
No. of reflections 1945
No. of parameters 109
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.39, −0.36

Computer programs: X-AREA (Stoe & Cie, 2002), SHELXS97 (Sheldrick, 2008), SHELXL2018/3 (Sheldrick, 2015), XP (Sheldrick, 2008), DIAMOND (Brandenburg & Putz, 1999) and publCIF (Westrip, 2010).