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. 2020 May 29;76(Pt 6):958–961. doi: 10.1107/S2056989020006830

Table 2. Experimental details.

Crystal data
Chemical formula [Cd(SO4)(C10H8N8)0.5(H2O)]
M r 346.60
Crystal system, space group Monoclinic, P21/c
Temperature (K) 296
a, b, c (Å) 9.3000 (3), 7.9798 (2), 13.2586 (4)
β (°) 106.872 (1)
V3) 941.60 (5)
Z 4
Radiation type Mo Kα
μ (mm−1) 2.56
Crystal size (mm) 0.28 × 0.24 × 0.18
 
Data collection
Diffractometer Bruker D8 QUEST CMOS
Absorption correction Multi-scan (SADABS; Bruker, 2016)
T min, T max 0.660, 0.746
No. of measured, independent and observed [I > 2σ(I)] reflections 24280, 2357, 2338
R int 0.020
(sin θ/λ)max−1) 0.668
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.014, 0.037, 1.12
No. of reflections 2357
No. of parameters 167
No. of restraints 11
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.41, −0.37

Computer programs: APEX3 and SAINT (Bruker, 2016), SHELXT (Sheldrick, 2015a ), SHELXL (Sheldrick, 2015b ) and OLEX2 (Dolomanov et al., 2009).