| Crystal data |
| Chemical formula |
[CdBr2(C5H9NO2)]H2O |
|
M
r
|
405.37 |
| Crystal system, space group |
Orthorhombic, P212121
|
| Temperature (K) |
296 |
|
a, b, c () |
10.1891(8), 13.4961(11), 7.4491(5) |
|
V (3) |
1024.35(13) |
|
Z
|
4 |
| Radiation type |
Mo K
|
| (mm1) |
9.90 |
| Crystal size (mm) |
0.35 0.30 0.30 |
| |
| Data collection |
| Diffractometer |
Bruker SMART CCD area detector |
| Absorption correction |
Multi-scan (SADABS; Bruker, 2008 ▸) |
|
T
min, T
max
|
0.129, 0.155 |
| No. of measured, independent and observed [I > 2(I)] reflections |
8264, 2481, 1964 |
|
R
int
|
0.068 |
| (sin /)max (1) |
0.666 |
| |
| Refinement |
|
R[F
2 > 2(F
2)], wR(F
2), S
|
0.041, 0.089, 1.06 |
| No. of reflections |
2481 |
| No. of parameters |
115 |
| No. of restraints |
3 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
|
max, min (e 3) |
1.02, 1.07 |
| Absolute structure |
Flack x determined using 705 quotients [(I
+)(I
)]/[(I
+)+(I
)] (Parsons et al., 2013 ▸) |
| Absolute structure parameter |
0.035(15) |
