| Crystal data |
| Chemical formula |
[NiCl2(C12H9N3)2]·H2O |
|
M
r
|
538.07 |
| Crystal system, space group |
Monoclinic, I2/a
|
| Temperature (K) |
100 |
|
a, b, c (Å) |
15.9019 (6), 14.7008 (7), 20.0039 (7) |
| β (°) |
95.924 (4) |
|
V (Å3) |
4651.4 (3) |
|
Z
|
8 |
| Radiation type |
Mo Kα |
| μ (mm−1) |
1.10 |
| Crystal size (mm) |
0.21 × 0.15 × 0.1 |
| |
| Data collection |
| Diffractometer |
Rigaku Oxford Diffraction SuperNova, Dual, Cu at zero, Pilatus 200/300K |
| Absorption correction |
Multi-scan (CrysAlis PRO; Rigaku OD, 2015 ▸) |
|
T
min, T
max
|
0.785, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
29773, 6268, 5296 |
|
R
int
|
0.046 |
| (sin θ/λ)max (Å−1) |
0.734 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.043, 0.113, 1.06 |
| No. of reflections |
6268 |
| No. of parameters |
322 |
| H-atom treatment |
H-atom parameters constrained |
| |
|
| Δρmax, Δρmin (e Å−3) |
1.16, −0.64 |
