| Crystal data |
|
M
r
|
244.71 |
422.01 |
| Crystal system, space group |
Monoclinic, P21
|
Orthorhombic, P212121
|
| Temperature (K) |
293 |
150 |
|
a, b, c (Å) |
5.6763 (2), 8.5159 (4), 13.7606 (6) |
10.2429 (9), 11.4188 (14), 12.9466 (17) |
| α, β, γ (°) |
90, 89.226 (4), 90 |
90, 90, 90 |
|
V (Å3) |
665.11 (5) |
1514.3 (3) |
|
Z
|
2 |
4 |
| Radiation type |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.27 |
1.74 |
| Crystal size (mm) |
0.7 × 0.59 × 0.08 |
0.62 × 0.24 × 0.12 |
| |
| Data collection |
| Diffractometer |
Xcalibur, Atlas, Gemini |
Xcalibur, Atlas, Gemini |
| Absorption correction |
Gaussian [CrysAlis PRO (Rigaku OD, 2015 ▸) using a multifaceted crystal model based on expressions derived by Clark & Reid (1995 ▸)] |
Analytical [CrysAlis PRO (Rigaku OD, 2015 ▸) using a multifaceted crystal model based on expressions derived by Clark & Reid (1995 ▸)] |
|
Tmin, Tmax
|
0.923, 0.989 |
0.870, 0.966 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
41587, 3728, 2109 |
16724, 3328, 2665 |
|
R
int
|
0.050 |
0.064 |
| (sin θ/λ)max (Å−1) |
0.694 |
0.641 |
| |
| Refinement |
|
R[F2 > 2σ(F2)], wR(F2), S
|
0.043, 0.123, 1.01 |
0.046, 0.092, 1.07 |
| No. of reflections |
3728 |
3328 |
| No. of parameters |
155 |
182 |
| No. of restraints |
1 |
0 |
| H-atom treatment |
H-atom parameters constrained |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
0.15, −0.19 |
1.38, −0.67 |
| Absolute structure |
Flack x determined using 770 quotients [(I+)−(I−)]/[(I+)+(I−)] (Parsons et al., 2013 ▸) |
Flack x determined using 1011 quotients [(I+)−(I−)]/[(I+)+(I−)] (Parsons et al., 2013 ▸) |
| Absolute structure parameter |
−0.03 (3) |
−0.06 (3) |
