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. 2022 Jun 21;7(26):22221–22231. doi: 10.1021/acsomega.2c00874

Table 1. Crystal Data and Structure Refinement Details for Zn-MOF.

empirical formula C14H14O10S2Zn2
formula weight 537.11
temperature/K 100(2)
crystal system monoclinic
space group Cc
a 10.44615(15)
b 15.5309(2)
c 11.69200(18)
α/° 90
β/° 93.0473(14)
γ/° 90
volume/Å3 1894.21(5)
Z 4
ρcalc g/cm3 1.883
μ/mm–1 2.804
F(000) 1080.0
crystal size/mm3 0.20 × 0.11 × 0.09
radiation MoKα (λ = 0.71073 Å)
2Θ range for data collection/° 4.704 to 52.724
index ranges –13 ≤ h ≤ 13, −19 ≤ k ≤ 19, −14 ≤ l ≤ 14
reflections collected 38929
independent reflections 3869 [Rint = 0.0490, Rsigma = 0.0251]
data/restraints/parameters 3869/26/257
goodness-of-fit on F2 1.053
final R indexes [I ≥2σ (I)] R1 = 0.0236, wR2 = 0.0584
final R indexes [all data] R1 = 0.0241, wR2 = 0.0588
largest diff. peak/hole/e Å–3 0.86/–0.69
flack parameter –0.007(5)