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. 2022 Jan 14;7(Pt 1):x220046. doi: 10.1107/S2414314622000463

Table 2. Experimental details.

Crystal data
Chemical formula [Cu(C9H6N3O2)2(C2H7N)2]
M r 530.06
Crystal system, space group Triclinic, P Inline graphic
Temperature (K) 293
a, b, c (Å) 6.3657 (5), 8.1428 (7), 12.1896 (11)
α, β, γ (°) 72.595 (2), 89.376 (2), 87.805 (2)
V3) 602.47 (9)
Z 1
Radiation type Mo Kα
μ (mm−1) 0.95
Crystal size (mm) 0.36 × 0.32 × 0.27
 
Data collection
Diffractometer Bruker SMART CCD
Absorption correction Multi-scan (SADABS; Bruker, 2002)
T min, T max 0.727, 0.785
No. of measured, independent and observed [I > 2σ(I)] reflections 3971, 2727, 2345
R int 0.017
(sin θ/λ)max−1) 0.650
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.038, 0.093, 1.03
No. of reflections 2727
No. of parameters 160
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.28, −0.20

Computer programs: SMART and SAINT (Bruker, 2002), SHELXS97 (Sheldrick, 2008), SHELXL (Sheldrick, 2015), Mercury (Macrae et al., 2020) and publCIF (Westrip, 2010).