| Crystal data |
| Chemical formula |
[Ni(C12H18N3S)]Cl |
[Ni(C13H18N3S)]PF6·CH2Cl2
|
|
M
r
|
330.51 |
536.97 |
| Crystal system, space group |
Monoclinic, P21/n
|
Triclinic, P
|
| Temperature (K) |
153 |
153 |
|
a, b, c (Å) |
7.8601 (14), 9.8884 (17), 18.190 (3) |
8.725 (3), 10.507 (4), 11.316 (4) |
| α, β, γ (°) |
90, 98.677 (3), 90 |
98.065 (4), 101.274 (6), 96.150 (5) |
|
V (Å3) |
1397.6 (4) |
997.6 (6) |
|
Z
|
4 |
2 |
| Radiation type |
Mo Kα |
Mo Kα |
| μ (mm−1) |
1.71 |
1.49 |
| Crystal size (mm) |
0.11 × 0.06 × 0.04 |
0.17 × 0.11 × 0.08 |
| |
| Data collection |
| Diffractometer |
Rigaku AFC11 with Saturn 724+ CCD |
Rigaku AFC11 with Saturn 724+ CCD |
| Absorption correction |
Multi-scan (REQAB; Rigaku, 1998 ▸) |
Multi-scan (REQAB; Rigaku, 1998 ▸) |
|
T
min, T
max
|
0.904, 1.000 |
0.828, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
11199, 3129, 2665 |
8155, 4392, 3240 |
|
R
int
|
0.024 |
0.041 |
| (sin θ/λ)max (Å−1) |
0.649 |
0.649 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.024, 0.057, 1.05 |
0.037, 0.087, 0.93 |
| No. of reflections |
3129 |
4392 |
| No. of parameters |
263 |
333 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
All H-atom parameters refined |
| Δρmax, Δρmin (e Å−3) |
0.43, −0.24 |
0.79, −0.52 |
