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. 2019 Jun 14;75(Pt 7):991–996. doi: 10.1107/S205698901900820X

Table 3. Experimental details.

  (I) (II)
Crystal data
Chemical formula C36H34N2O4P2 C14H30N2O8P2
M r 620.59 416.34
Crystal system, space group Monoclinic, C2/c Orthorhombic, P b c a
Temperature (K) 173 173
a, b, c (Å) 13.0352 (2), 14.1348 (4), 17.0471 (4) 8.9401 (1), 15.0535 (2), 15.7314 (3)
α, β, γ (°) 90, 90.217 (2), 90 90, 90, 90
V3) 3140.90 (13) 2117.13 (5)
Z 4 4
Radiation type Cu Kα Cu Kα
μ (mm−1) 1.60 2.23
Crystal size (mm) 0.38 × 0.11 × 0.08 0.34 × 0.23 × 0.06
 
Data collection
Diffractometer Bruker APEXII CCD Bruker APEXII CCD
Absorption correction Multi-scan (SADABS; Bruker, 2013) Multi-scan (SADABS; Bruker, 2013)
T min, T max 0.617, 0.754 0.612, 0.754
No. of measured, independent and observed [I > 2σ(I)] reflections 16825, 3022, 2543 10282, 2057, 1839
R int 0.050 0.028
(sin θ/λ)max−1) 0.617 0.617
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.041, 0.117, 1.03 0.035, 0.093, 1.05
No. of reflections 3022 2057
No. of parameters 204 154
No. of restraints 0 20
H-atom treatment H atoms treated by a mixture of independent and constrained refinement H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.33, −0.27 0.21, −0.27

Computer programs: APEX2 and SAINT (Bruker, 2013), SHELXS (Sheldrick, 2008), olex2.solve (Bourhis et al., 2015), SHELXL (Sheldrick, 2015), OLEX2 (Dolomanov et al., 2009) and CrystalMaker (Palmer, 2007).