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. 2021 Mar 26;77(Pt 4):428–432. doi: 10.1107/S2056989021003005

Table 3. Experimental details.

Crystal data
Chemical formula [Co(NCS)2(C6H8N2)2]
M r 391.38
Crystal system, space group Monoclinic, P21/n
Temperature (K) 200
a, b, c (Å) 8.2442 (4), 11.9186 (4), 8.9204 (4)
β (°) 100.807 (4)
V3) 860.97 (6)
Z 2
Radiation type Mo Kα
μ (mm−1) 1.25
Crystal size (mm) 0.20 × 0.15 × 0.12
 
Data collection
Diffractometer STOE IPDS2
Absorption correction Numerical (X-AREA; Stoe & Cie, 2002)
T min, T max 0.709, 0.886
No. of measured, independent and observed [I > 2σ(I)] reflections 13295, 1871, 1702
R int 0.029
(sin θ/λ)max−1) 0.638
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.029, 0.071, 1.15
No. of reflections 1871
No. of parameters 106
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.30, −0.23

Computer programs: X-AREA (Stoe & Cie, 2002), SHELXS97 (Sheldrick, 2008), SHELXL2016/6 (Sheldrick, 2015), DIAMOND (Brandenburg & Putz, 1999) and publCIF (Westrip, 2010).