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. 2023 Apr 14;79(Pt 5):458–464. doi: 10.1107/S2056989023003158

Table 7. Experimental details.

  1 2
Crystal data
Chemical formula C16H20O4Si C16H20GeO4
M r 304.41 348.91
Crystal system, space group Monoclinic, P21/n Monoclinic, P21/n
Temperature (K) 100 100
a, b, c (Å) 14.2044 (7), 14.2458 (7), 15.4851 (8) 14.3828 (5), 14.2069 (5), 15.3594 (6)
β (°) 102.605 (2) 101.159 (1)
V3) 3057.9 (3) 3079.13 (19)
Z 8 8
Radiation type Mo Kα Mo Kα
μ (mm−1) 0.17 2.00
Crystal size (mm) 0.68 × 0.54 × 0.48 0.19 × 0.16 × 0.08
 
Data collection
Diffractometer Bruker D8 VENTURE Bruker D8 VENTURE
Absorption correction Multi-scan (SADABS; Krause et al., 2015) Multi-scan (SADABS; Krause et al., 2015)
T min, T max 0.532, 0.570 0.496, 0.568
No. of measured, independent and observed [I > 2σ(I)] reflections 371220, 9331, 8779 71639, 13541, 10143
R int 0.036 0.046
(sin θ/λ)max−1) 0.714 0.807
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.037, 0.103, 1.03 0.032, 0.077, 1.02
No. of reflections 9331 13541
No. of parameters 419 539
H-atom treatment H atoms treated by a mixture of independent and constrained refinement All H-atom parameters refined
Δρmax, Δρmin (e Å−3) 0.89, −0.38 0.67, −0.56

Computer programs: APEX2 and SAINT (Bruker, 2018), SHELXS (Sheldrick, 2008), SHELXT (Sheldrick, 2015a ), SHELXL2019/2 (Sheldrick, 2015b ), OLEX2 (Dolomanov et al., 2009), CrystalExplorer21 (Spackman et al., 2021), Mercury (Macrae et al., 2020) and publCIF (Westrip, 2010).