System, sp. gr., Z

Triclinic, P-1, 2

a, b, c, Å

11.200(5), 12.056(9), 20.511(7)

α, β, γ deg

73.40(4), 84.67(3), 63.51(5)

V, ų

2373.58(1)

D_x, g∙cm⁻³

2.01

Radiation, λ, Å

MoK_α, 0.71073

μ, mm⁻¹

1.976

T, K

298(2)

Sample size, mm

0.25 × 0.19 × 0.15

Diffractometer

ENRAF-NONIUS CAD4

Scan mode

ω/2θ

Absorption correction

Psi-scan

T_min, T_max

0.8027,0.9979

θ_max, deg

26.984

h, k, l ranges

–14 ≤ h ≤ 1, –15 ≤ k ≤ 14, –26 ≤ l ≤ 26

Number of reflections: measured/unique

R_int

Number of reflections with I > 2σ (I)

11024/10252 (N1)

0.029

5525 (N2)

Number of refined parameters

662

R1/wR2 relative to N1

0.084/0.181

R1/wR2 relative to N2

0.059/0.162

S

1.021

∆ρ_max/∆ρ_min, e∙Å⁻³

1.325/-0.923

Programs

SHELXS-97 [25] , SHELXL-2014 [26] , DIAMOND [27]