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. 2024 May 31;80(Pt 6):677–681. doi: 10.1107/S2056989024004997

Table 3. Experimental details.

Crystal data
Chemical formula [Co(NCS)2(C6H7N)4]
M r 547.59
Crystal system, space group Monoclinic, P21/c
Temperature (K) 200
a, b, c (Å) 19.0089 (7), 9.7403 (3), 16.7516 (6)
β (°) 113.370 (3)
V3) 2847.15 (18)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.77
Crystal size (mm) 0.14 × 0.10 × 0.06
 
Data collection
Diffractometer Stoe IPDS2
Absorption correction Numerical (X-RED and X-SHAPE; Stoe, 2008)
T min, T max 0.735, 0.942
No. of measured, independent and observed [I > 2σ(I)] reflections 22646, 5557, 4740
R int 0.075
(sin θ/λ)max−1) 0.617
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.058, 0.164, 1.10
No. of reflections 5557
No. of parameters 321
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.37, −0.34

Computer programs: X-AREA (Stoe, 2008), SHELXT2014/4 (Sheldrick, 2015a ), SHELXL2016/6 (Sheldrick, 2015b ), DIAMOND (Brandenburg & Putz, 1999), XP in SHELXTL-PC (Sheldrick, 2008) and publCIF (Westrip, 2010).