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. 2021 Nov 18;77(Pt 12):1197–1202. doi: 10.1107/S2056989021011907

Table 5. Experimental details.

Crystal data
Chemical formula [TbCu5(C2H4N2O2)5(SO4)(H2O)6.5]2(SO4)·6H2O
M r 2464.44
Crystal system, space group Triclinic, P\overline{1}
Temperature (K) 150
a, b, c (Å) 9.6370 (4), 11.5888 (5), 16.2367 (6)
α, β, γ (°) 99.6716 (13), 91.3031 (12), 105.3123 (12)
V3) 1719.80 (12)
Z 1
Radiation type Cu Kα
μ (mm−1) 15.11
Crystal size (mm) 0.20 × 0.20 × 0.08
 
Data collection
Diffractometer Bruker AXS D8 Quest CMOS diffractometer with PhotonII charge-integrating pixel array detector (CPAD)
Absorption correction Multi-scan (SADABS; Krause et al., 2015
T min, T max 0.454, 0.754
No. of measured, independent and observed [I > 2σ(I)] reflections 16278, 7029, 6786
R int 0.050
(sin θ/λ)max−1) 0.639
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.041, 0.118, 1.10
No. of reflections 7029
No. of parameters 562
No. of restraints 22
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 1.59, −1.34

Computer programs: APEX3 and SAINT (Bruker, 2018), SHELXS97 (Sheldrick, 2008), SHELXL2018/3 (Sheldrick, 2015), shelXle (Hübschle et al., 2011) and publCIF (Westrip, 2010).