System, sp. gr., Z | Orthorhombic, Pbcn, 4 |
a, b, c Å | 17.3174(15), 12.9891(11), 19.3379(17) |
α, β, γ deg | 90, 90, 90 |
V, Å3 | 4349.8(7) |
Dx g・cm−3 | 1.304 |
Radiation, λ, Å | CuKα, 0.71073 |
µ, mm−1 | 1.001 |
T, K | 293(2) |
Sample size, mm | 0.2 × 0.2 × 0.2 |
Diffractometer | Apex II |
Scan mode | ω/φ |
Absorption correction, Tmin, Tmax | Multi-scan, 0.819, 0.819 |
θmax, deg | 28.08 |
h, k, l ranges | −22 ≤ h ≤ 22, −16 ≤ k ≤ 6, −25 ≤ l ≤ 24 |
Number of reflections: measured/unique (N1), Rint/with I > 2σ(I) (N2) | 24759/5200, 0.0434/2982 |
Refinement method | Full-matrix least-squares on F2 |
Number of refined parameters | 260 |
R1/wR2 relative to N1 R1/wR2 relative to N2 | 0.0434/0.1091 0.0771/0.1189 |
S | 0.89 |
∆ρmax/∆ρmin, e/Å3 | 0.624/−0.498 |
Program package | Sadabs [10] , SHELXTL [11] |