| Crystal data |
| Chemical formula |
K+·C18H14N5O2S3
−·C3H7NO·0.5H2O |
|
M
r
|
549.72 |
| Crystal system, space group |
Triclinic, P
|
| Temperature (K) |
100 |
|
a, b, c (Å) |
11.8407 (2), 12.6001 (4), 18.8671 (5) |
| α, β, γ (°) |
90.160 (2), 102.361 (2), 117.933 (3) |
|
V (Å3) |
2411.88 (13) |
|
Z
|
4 |
| Radiation type |
Mo Kα |
| μ (mm−1) |
0.52 |
| Crystal size (mm) |
0.35 × 0.25 × 0.25 |
| |
| Data collection |
| Diffractometer |
Oxford Diffraction Xcalibur Eos |
| Absorption correction |
Multi-scan (CrysAlis PRO; Rigaku OD, 2015 ▸) |
|
T
min, T
max
|
0.994, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
256622, 13912, 11954 |
|
R
int
|
0.047 |
| (sin θ/λ)max (Å−1) |
0.704 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.030, 0.077, 1.05 |
| No. of reflections |
13912 |
| No. of parameters |
652 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.49, −0.40 |
