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. 2021 May 17;60(11):8315–8321. doi: 10.1021/acs.inorgchem.1c00986

Table 1. Crystallographic Data for {Re[TpCH3PC]}2.

chemical formula C82H62N8Cl4Re2
formula mass 1673.59
crystal system orthorhombic
crystal size (mm3) 0.520 × 0.060 × 0.030
space group Pbcn
λ (Å) 0.7749
a (Å) 14.9614(9)
b (Å) 20.5775(13)
c (Å) 21.8546(13)
α (deg) 90
β (deg) 90
γ (deg) 90
Z 4
V3) 6728.3(7)
temperature (K) 100(2)
density (g/cm3) 1.652
no. of measured reflns. 368715
no. of unique reflns. 8721
no. of parameters 436
no. of restraints 0
Rint 0.0772
θ range (deg) 2.032–31.617
R1, wR2 all data 0.1094, 0.2288
S (GOF) all data 1.077
max/min residual density (e/Å3) 3.026/–2.096