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. 2023 Jul 11;79(Pt 8):714–717. doi: 10.1107/S2056989023005935

Table 2. Experimental details.

Crystal data
Chemical formula [Ni(C14H21N2S3)2]
M r 685.72
Crystal system, space group Monoclinic, P21/c
Temperature (K) 173
a, b, c (Å) 15.5444 (6), 5.5388 (3), 20.1592 (8)
β (°) 103.675 (7)
V3) 1686.44 (13)
Z 2
Radiation type Mo Kα
μ (mm−1) 0.97
Crystal size (mm) 0.08 × 0.02 × 0.01
 
Data collection
Diffractometer Rigaku R-AXIS RAPID
Absorption correction Multi-scan (ABSCOR; Rigaku, 1995)
T min, T max 0.815, 0.990
No. of measured, independent and observed [I > 2σ(I)] reflections 15791, 3850, 2621
R int 0.077
(sin θ/λ)max−1) 0.649
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.045, 0.079, 1.00
No. of reflections 3850
No. of parameters 179
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.44, −0.27

Computer programs: RAPID-AUTO (Rigaku, 2018), SHELXT (Sheldrick, 2015a ), SHELXL2019/2 (Sheldrick, 2015b ), DIAMOND (Brandenburg, 1999) and WinGX (Farrugia, 2012).