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. 2023 Sep 8;79(Pt 10):872–876. doi: 10.1107/S2056989023007065

Table 3. Experimental details.

Crystal data
Chemical formula [CoCl2(C4H4N2)]
M r 209.92
Crystal system, space group Orthorhombic, I m m a
Temperature (K) 100
a, b, c (Å) 6.6935 (1), 7.2024 (1), 12.7978 (2)
V3) 616.97 (2)
Z 4
Radiation type Cu Kα
μ (mm−1) 28.91
Crystal size (mm) 0.1 × 0.08 × 0.08
 
Data collection
Diffractometer XtaLAB Synergy, Dualflex, HyPix
Absorption correction Multi-scan (CrysAlis PRO; Rigaku OD, 2022)
T min, T max 0.316, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections 3164, 395, 386
R int 0.027
(sin θ/λ)max−1) 0.639
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.020, 0.058, 1.07
No. of reflections 395
No. of parameters 30
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.64, −0.34

Computer programs: CrysAlis PRO (Rigaku OD, 2022), SHELXT2014 (Sheldrick, 2015a ), SHELXL2016 (Sheldrick, 2015b ), DIAMOND (Brandenburg, 1999) and publCIF (Westrip, 2010).