| Crystal data |
| Chemical formula |
C5H5Br2NSe |
C10H12NSe+·Br−
|
|
M
r
|
317.86 |
305.07 |
| Crystal system, space group |
Monoclinic, P21/c
|
Triclinic, P
|
| Temperature (K) |
120 |
120 |
|
a, b, c (Å) |
8.0971 (6), 12.6116 (10), 8.7325 (7) |
6.3333 (5), 9.0515 (7), 9.5807 (7) |
| α, β, γ (°) |
90, 114.975 (1), 90 |
111.350 (1), 93.657 (2), 93.543 (1) |
|
V (Å3) |
808.36 (11) |
508.35 (7) |
|
Z
|
4 |
2 |
| Radiation type |
Mo Kα |
Mo Kα |
| μ (mm−1) |
14.44 |
7.57 |
| Crystal size (mm) |
0.20 × 0.20 × 0.15 |
0.30 × 0.20 × 0.20 |
| |
| Data collection |
| Diffractometer |
Bruker APEXII CCD |
Bruker APEXII CCD |
| Absorption correction |
Multi-scan (SADABS; Sheldrick, 2003 ▸) |
Multi-scan (SADABS; Sheldrick, 2003 ▸) |
|
T
min, T
max
|
0.063, 0.104 |
0.115, 0.154 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
12425, 2959, 2426 |
7982, 3711, 3156 |
|
R
int
|
0.051 |
0.029 |
| (sin θ/λ)max (Å−1) |
0.759 |
0.760 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.032, 0.074, 1.03 |
0.030, 0.080, 1.06 |
| No. of reflections |
2959 |
3711 |
| No. of parameters |
85 |
118 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
1.37, −1.06 |
0.64, −1.05 |
