| Crystal data |
| Chemical formula |
[PdBr(C21H25N3S)]Br |
|
M
r
|
617.72 |
| Crystal system, space group |
Monoclinic, C2 |
| Temperature (K) |
293 |
|
a, b, c (Å) |
25.8993 (7), 6.6206 (2), 13.4938 (3) |
| β (°) |
96.425 (2) |
|
V (Å3) |
2299.23 (12) |
|
Z
|
4 |
| Radiation type |
Cu Kα |
| μ (mm−1) |
11.52 |
| Crystal size (mm) |
0.14 × 0.1 × 0.03 |
| |
| Data collection |
| Diffractometer |
Xcalibur, Eos, Gemini |
| Absorption correction |
Multi-scan (CrysAlis PRO; Rigaku OD, 2023 ▸) |
|
T
min, T
max
|
0.419, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
20069, 3950, 3693 |
|
R
int
|
0.050 |
| (sin θ/λ)max (Å−1) |
0.611 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.030, 0.072, 1.04 |
| No. of reflections |
3950 |
| No. of parameters |
258 |
| No. of restraints |
1 |
| H-atom treatment |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
0.36, −0.38 |
| Absolute structure |
Flack x determined using 1371 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
| Absolute structure parameter |
−0.030 (7) |
