| Crystal data |
| Chemical formula |
[Co(NCS)2(C6H12N4)2(C2H6O)2]1.2·[Co(NCS)2(C6H12N4)2(H2O)2]0.8·1.6C2H6O·4C6H12N4
|
[Co(NCS)2(C6H12N4)(C2H6O)3] |
|
M
r
|
1684.84 |
453.49 |
| Crystal system, space group |
Triclinic, P
|
Monoclinic, P21/n
|
| Temperature (K) |
100 |
100 |
|
a, b, c (Å) |
12.1536 (2), 12.9256 (3), 12.9374 (3) |
11.1463 (1), 15.7705 (1), 12.1824 (1) |
| α, β, γ (°) |
76.629 (2), 80.395 (2), 80.578 (2) |
90, 103.886 (1), 90 |
|
V (Å3) |
1932.91 (7) |
2078.87 (3) |
|
Z
|
1 |
4 |
| Radiation type |
Cu Kα |
Cu Kα |
| μ (mm−1) |
4.97 |
8.58 |
| Crystal size (mm) |
0.16 × 0.12 × 0.08 |
0.2 × 0.18 × 0.03 |
| |
| Data collection |
| Diffractometer |
XtaLAB Synergy, Dualflex, HyPix |
XtaLAB Synergy, Dualflex, HyPix |
| Absorption correction |
Multi-scan (CrysAlis PRO; Rigaku OD, 2021 ▸) |
Multi-scan (CrysAlis PRO; Rigaku OD, 2021 ▸) |
|
T
min, T
max
|
0.693, 1.000 |
0.427, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
25821, 8226, 7777 |
29441, 4431, 4373 |
|
R
int
|
0.024 |
0.027 |
| (sin θ/λ)max (Å−1) |
0.639 |
0.635 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.040, 0.103, 1.09 |
0.025, 0.068, 1.08 |
| No. of reflections |
8226 |
4431 |
| No. of parameters |
545 |
242 |
| No. of restraints |
10 |
1 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
0.82, −0.69 |
0.32, −0.31 |
