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. 2021 Mar 19;77(Pt 4):412–415. doi: 10.1107/S2056989021002802

Table 3. Experimental details.

Crystal data
Chemical formula [Cu(C7H4NO4)2(C6H16N2)]
M r 511.97
Crystal system, space group Monoclinic, C2/c
Temperature (K) 100
a, b, c (Å) 12.7286 (3), 7.4918 (2), 22.8967 (6)
β (°) 98.395 (1)
V3) 2160.04 (10)
Z 4
Radiation type Mo Kα
μ (mm−1) 1.07
Crystal size (mm) 0.22 × 0.20 × 0.12
 
Data collection
Diffractometer Bruker D8 Quest withPhoton II CPADs detector
Absorption correction Multi-scan (SADABS; Bruker, 2017)
T min, T max 0.77, 0.88
No. of measured, independent and observed [I > 2σ(I)] reflections 23494, 4737, 3573
R int 0.056
(sin θ/λ)max−1) 0.808
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.042, 0.092, 1.03
No. of reflections 4737
No. of parameters 152
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.55, −0.63

Computer programs: APEX3 and SAINT (Bruker, 2017), SHELXT2014/5 (Sheldrick, 2015a ) and SHELXL2017/1 (Sheldrick, 2015b ).