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. 2022 Dec 30;24(1):689. doi: 10.3390/ijms24010689

Table 1.

Crystal data and structure refinement details of 2·2MeOH.

Empirical formula C32H46Cl3F6N2O2PRu
Formula weight [g mol−1] 944.17
Temperature [K] 100
Crystal System monoclinic
Space group I2/a
Radiation/Wavelength [Å] Mo Ka/0.71073
Unit cell dimension [Å, deg] a = 21.3209(5), α = 90°
b = 10.5848(2), β = 99.702(2)°
c = 33.3109(8), γ = 90
Volume 7410.0(3) Å3
Calculated density 1.691 Mg m−3
Z 8
Θ range [deg] 3.116–29.015
Reflections
Measured: 41,874
Independent: 8907
Observed [I > 2s(I)]: 7696
Rint 0.0411
R1 [I > 2s(I)], R1 (all) 0.0354, 0.0442
wR2 [I > 2s(I)], wR2 (all) 0.0827, 0.0883
Goodness-of-fit on F2 1.037
Largest diff. peak/hole (e Å−3) 1.032/−0.720
CCDC no. 2217194