Å3 3765.6(5) 3856.8(3) 7425.5(4) V, 4 4 8 Z Mg 1.549 1.477 1.642 Dcalcd, m−3 3.669 3.513 3.794 μ, mm−1 Bruker SMART Enraf–Nonius Bruker SMART Diffractometer 5000 CCD Kappa CCD 5000 CCD Radiation and λ(Mo Kα), λ(Mo Kα), λ(Mo Kα), wavelength 0.71073 Å 0.71073 Å 0.71073 Å monochromator Graphite graphite Graphite Scan type ω Ω ω − ϕ 2θ range for 4.04 to 52.04 5.36 to 55.02 2.74–46.52° collection, (°) (K) 293(2) 293(2) 293(2) K T 13; 18; 18, −15 ≤ h ≤ −24 ≤ h ≤ −13 ≤ h ≤ Index ranges 23; 13; 22, k k k −23 ≤ ≤ −14 ≤ ≤ −22 ≤ ≤ 20 25 24 l l l −20 ≤ ≤ −23 ≤ ≤ −24 ≤ ≤ Reflections collected 24420 18038 71182 Independent 7395 7808 10489 reflections (Rint = 0.0320) (Rint = 0.0435) (Rint = 0.0677) Observed reflections 5787 (F > 4σ(F)) 4942 (F > 4σ(F)) 8423 (F > 4σ(F)) Parameters/restraints 450/0 509/89 975/0 final; all data 0.0334, 0.0498 0.0489, 0.1005 0.0324, 0.0472 R R final, all data 0.0851, 0.0929 0.0769, 0.0897 0.0730, 0.0781 Rw Rw GOF (all data) 1.092 1.037 1.039 Max, min peaks 1.267, −0.812 1.392, −0.654 1.696, −0.964 (e Å−3) a where . Figure 1 Figure 2
V, Å3 3765.6(5) 3856.8(3) 7425.5(4) Z 4 4 8 Dcalcd, Mg m−3 1.549 1.477 1.642 μ, mm−1 3.669 3.513 3.794 Diffractometer Bruker SMART 5000 CCD Enraf–Nonius Kappa CCD Bruker SMART 5000 CCD Radiation and wavelength λ(Mo Kα), 0.71073 Å λ(Mo Kα), 0.71073 Å λ(Mo Kα), 0.71073 Å monochromator Graphite graphite Graphite Scan type ω ω − ϕ Ω 2θ range for collection, (°) 4.04 to 52.04 5.36 to 55.02 2.74–46.52° T (K) 293(2) 293(2) 293(2) K Index ranges −15 ≤ h ≤ 13; −23 ≤ k ≤ 23; −20 ≤ l ≤ 20 −24 ≤ h ≤ 18; −14 ≤ k ≤ 13; −23 ≤ l ≤ 25 −13 ≤ h ≤ 18, −22 ≤ k ≤ 22, −24 ≤ l ≤ 24 Reflections collected 24420 18038 71182 Independent reflections 7395 (Rint = 0.0320) 7808 (Rint = 0.0435) 10489 (Rint = 0.0677) Observed reflections 5787 (F > 4σ(F)) 4942 (F > 4σ(F)) 8423 (F > 4σ(F)) Parameters/restraints 450/0 509/89 975/0 R final; R all data 0.0334, 0.0498 0.0489, 0.1005 0.0324, 0.0472 Rw final, Rw all data 0.0851, 0.0929 0.0769, 0.0897 0.0730, 0.0781 GOF (all data) 1.092 1.037 1.039 Max, min peaks (e Å−3) 1.267, −0.812 1.392, −0.654 1.696, −0.964 a where . Figure 1 Figure 2