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. 2024 Feb 20;80(Pt 3):330–334. doi: 10.1107/S2056989024001336

Table 2. Experimental details.

Crystal data
Chemical formula [Cu(C7H4NO2)2(H2O)]·H2O
M r 371.83
Crystal system, space group Monoclinic, P2/c
Temperature (K) 100
a, b, c (Å) 6.9143 (14), 6.2111 (12), 17.169 (3)
β (°) 90.05 (3)
V3) 737.3 (3)
Z 2
Radiation type Mo Kα
μ (mm−1) 1.52
Crystal size (mm) 0.3 × 0.2 × 0.2
 
Data collection
Diffractometer Bruker SMART APEXII
Absorption correction Multi-scan (SADABS; Krause et al., 2015)
T min, T max 0.618, 0.745
No. of measured, independent and observed [I > 2σ(I)] reflections 8617, 1477, 1311
R int 0.027
(sin θ/λ)max−1) 0.642
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.033, 0.087, 1.09
No. of reflections 1477
No. of parameters 131
No. of restraints 4
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.37, −0.29

Computer programs: APEX2 (Bruker, 2019), SAINT-Plus (Bruker, 2020), SHELXT (Sheldrick, 2015a ), SHELXL (Sheldrick, 2015b ), and OLEX2 (Dolomanov et al., 2009).