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. 2023 May 24;8(22):19816–19821. doi: 10.1021/acsomega.3c01706

Table 1. Crystallographic Data and Data Collection Parameters for 1a.

empirical formula C12H30N6W
formula weight 442.27
temperature [K] 100(1)
wavelength [Å] 0.71073
crystal system tetragonal
space group I41/acd
a [Å] 16.7170(8)
b [Å] 16.7170(8)
c [Å] 23.5109(16)
α [°] 90
β [°] 90
γ [°] 90
volume [Å3] 6570.3(8)
Z 16
density (calculated) [Mg/m3] 1.788
absorption coefficient [mm–1] 7.031
F(000) 3488
crystal size [mm3] 0.140 × 0.100 × 0.100
theta range for data collection [°] 2.437 to 25.991
index ranges –20 ≤ h ≤ 20, −20 ≤ k ≤ 20, –28 ≤ l ≤ 28
reflections collected 46,129
independent reflections [R(int)] 1562 [0.0305]
completeness to theta = 25.242° [%] 96.3
max. and min. transmission 0.54 and 0.42
data/restraints/parameters 1562/0/91
goodness-of-fit on F2 1.205
final R indices [I > 2sigma(I)] R1 = 0.0130, wR2 = 0.0297
R indices (all data) R1 = 0.0145, wR2 = 0.0303
a

R1 = Σ(||Fo| – |Fc||)/Σ|Fo|. wR2 = Σ{w(Fo2Fc2)2/Σ[w(Fo2)2]}1/2.