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, mm1

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]