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. 2021 Mar 19;6(12):8226–8238. doi: 10.1021/acsomega.0c06265

Table 1. Crystal Data and Details of the Structure Determination for Complex C3.

empirical formula C18H24Cl2N4ORuS
formula mass 516.45
crystal system orthorhombic
space group P212121
a (Å) 7.5864(4)
b (Å) 12.9878(7)
c (Å) 21.6163(12)
V (Å3) 2129.9(2)
Z 4
Dcalcd (g/cm3) 1.611
F(000) 1048
crystal size (mm) 0.16 × 0.18 × 0.24
T (K) 296
μ (mm–1) 1.101
R1a 0.0452
wR2b 0.1175
GOFc 1.03
a

R1 = Σ||Fo| – |Fc||/Σ|Fo|.

b

wR2 = [Σ[w(Fo2Fc2)2]/Σ[w(Fo2)2]]1/2.

c

GOF = [Σ[w(Fo2Fc2)2]/(MN)]1/2, where M is the number of reflections and N is the number of parameters refined.