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. 2022 Apr 20;78(Pt 5):299–304. doi: 10.1107/S2053229622003369

Table 2. Experimental details.

Crystal data
Chemical formula Na4[Mo2O2(OH)4(C6H4NO2)2]2[Mo120Ce6O366H12(OH)2(H2O)76]∼200H2O
M r 24391.76
Crystal system, space group Monoclinic, C2/c
Temperature (K) 200
a, b, c (Å) 54.272 (10), 38.896 (7), 31.734 (6)
β (°) 112.145 (4)
V3) 62047 (19)
Z 4
Radiation type Mo Kα
μ (mm−1) 2.97
Crystal size (mm) 0.18 × 0.15 × 0.08
 
Data collection
Diffractometer Bruker APEXII CCD
Absorption correction Multi-scan (SADABS; Bruker, 2016)
T min, T max 0.583, 0.745
No. of measured, independent and observed [I > 2σ(I)] reflections 373860, 32484, 23243
R int 0.101
θmax (°) 20.9
(sin θ/λ)max−1) 0.502
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.083, 0.234, 1.07
No. of reflections 32484
No. of parameters 2814
No. of restraints 239
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 3.03, −2.19

Computer programs: APEX2 (Bruker, 2016), SAINT (Bruker, 2016), SHELXT2018 (Sheldrick, 2015a ), PLATON (Spek, 2020), SHELXL2018 (Sheldrick, 2015b ), OLEX2 (Dolomanov et al., 2009), DIAMOND (Brandenburg, 2006) and shelXle (Hübschle et al., 2011).