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. 2017 Feb 28;8(5):3566–3575. doi: 10.1039/c7sc00135e

Table 1. Crystallographic data and refinement parameters for 1Gd and 2Gd.

1Gd 2Gd
Formula C24H44GdNO8Pt2S8 C40H44GdO8PPt2S8
M r 1278.56 1487.70
T/K 122(1) 123(1)
Crystal system Tetragonal
Space group P4/mcc (no. 124) P4/n (no. 85)
a 8.6134(3) 12.6662(5)
c 25.4434(9) 15.1584(6)
V3 1887.66(11) 2431.90(17)
Z 2 2
ρ calc/g cm–3 2.2493 2.0315
μ/mm–1 9.612 7.508
F 000 1214 1422
Crystal size/mm3 0.10 × 0.10 × 0.040 0.12 × 0.12 × 0.080
Radiation Mo Kα (λ = 0.71703 Å)
2θ range/° 4.72–57.4 4.54–57.38
Reflections collected 31 200 48 108
Independent reflections 1263 3157
R int, Rσ 0.0334, 0.0107 0.0510, 0.0199
Param/restraints 91/3 139/0
S (on F2) 1.089 1.054
R 1, wR2(I ≥ 2σ(I)) 0.0164, 0.0522 0.0175, 0.0351
R 1, wR2 (all data) 0.0215, 0.0559 0.0248, 0.0375
Δρmaxρmin/e Å–3 1.43/–0.90 2.46/–0.81