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. 2018 Sep 27;3(9):12122–12131. doi: 10.1021/acsomega.8b01963

Table 1. Crystal Data and Refinement Parameters for 1, 2, and 3.

compound 1 2 3
empirical formula C84H97O50La9 C42H50O25Gd4 C11H18O11Gd2
formula weight 3156.80 1583.82 640.75
crystal system trigonal trigonal triclinic
space group R Pc1 P
a 19.3801(4) 18.2451(6) 7.3427(6)
b 19.3801(4) 18.2451(6) 9.8733(6)
c 25.3246(6) 19.8056(7) 13.2382(10)
α/deg 90 90 68.554(7)
β/deg 90 90 76.790(7)
γ/deg 120 120 74.722(7)
volume/Å3 8237.3(4) 5709.7(3) 852.32(12)
Z 3 4 2
ρcal/g·cm–3 1.909 1.842 2.497
μ/mm–1 3.505 4.661 7.766
F(000) 4542.0 3032 600.0
Refl. collected 12 214 21 758 10 442
unique refl. 3740 3906 3480
Rint 0.0326 0.0361 0.0487
GOF 1.062 1.104 1.075
R1 (I > 2σ(I)) 0.0251 R1 = 0.0219 0.0331
wR2 (I > 2σ(I)) 0.0543 wR2 = 0.046 0.0792
R1 (all data) 0.0320 R1 = 0.0287 0.0427
wR2 (all data) 0.0577 wR2 = 0.0491 0.0877