| Crystal data |
| Chemical formula |
[Ni(NCS)2(C6H7N)4]·2C2H6O |
[Ni(NCS)2(C6H7N)4]·2C2H3N |
[Ni(NCS)2(C6H7N)4]·C4H10O |
|
M
r
|
639.51 |
629.48 |
621.49 |
| Crystal system, space group |
Monoclinic, C2/c
|
Monoclinic, C2/c
|
Monoclinic, P21/n
|
| Temperature (K) |
100 |
100 |
100 |
|
a, b, c (Å) |
18.5763 (1), 11.6179 (1), 15.8998 (1) |
18.7990 (1), 11.3033 (1), 15.8639 (1) |
10.2275 (10), 25.0468 (1), 12.7180 (1) |
| β (°) |
97.448 (1) |
96.825 (1) |
94.600 (1) |
|
V (Å3) |
3402.51 (4) |
3347.04 (4) |
3247.4 (3) |
|
Z
|
4 |
4 |
4 |
| Radiation type |
Cu Kα |
Cu Kα |
Cu Kα |
| μ (mm−1) |
2.24 |
2.25 |
2.31 |
| Crystal size (mm) |
0.2 × 0.1 × 0.05 |
0.25 × 0.15 × 0.05 |
0.2 × 0.2 × 0.15 |
| |
| Data collection |
| Diffractometer |
XtaLAB Synergy, Dualflex, HyPix |
XtaLAB Synergy, Dualflex, HyPix |
XtaLAB Synergy, Dualflex, HyPix |
| Absorption correction |
Multi-scan (CrysAlis PRO; Rigaku OD, 2021 ▸) |
Multi-scan (CrysAlis PRO; Rigaku OD, 2021 ▸) |
Multi-scan (CrysAlis PRO; Rigaku OD, 2021 ▸) |
|
T
min, T
max
|
0.857, 1.000 |
0.746, 1.000 |
0.933, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
36997, 3672, 3589 |
35196, 3605, 3462 |
56224, 6974, 6907 |
|
R
int
|
0.018 |
0.021 |
0.020 |
| (sin θ/λ)max (Å−1) |
0.638 |
0.638 |
0.638 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.036, 0.098, 1.09 |
0.046, 0.153, 1.07 |
0.029, 0.076, 1.03 |
| No. of reflections |
3672 |
3605 |
6974 |
| No. of parameters |
213 |
264 |
368 |
| No. of restraints |
1 |
82 |
0 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
H-atom parameters constrained |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
0.44, −0.38 |
0.80, −0.46 |
0.54, −0.32 |
