| Crystal data |
| Chemical formula |
[Zn(C5H10NO2S2)2(C10H8N2)]·2H2O |
[Zn(C6H12NOS2)2(C10H8N2)] |
|
M
r
|
618.10 |
578.12 |
| Crystal system, space group |
Orthorhombic, P
c
c
n
|
Monoclinic, C2/c
|
| Temperature (K) |
100 |
100 |
|
a, b, c (Å) |
6.7730 (3), 23.1063 (11), 16.9483 (8) |
19.4997 (11), 9.0027 (5), 15.5352 (8) |
| α, β, γ (°) |
90, 90, 90 |
90, 98.031 (5), 90 |
|
V (Å3) |
2652.4 (2) |
2700.5 (3) |
|
Z
|
4 |
4 |
| Radiation type |
Mo Kα |
Mo Kα |
| μ (mm−1) |
1.28 |
1.25 |
| Crystal size (mm) |
0.40 × 0.30 × 0.20 |
0.25 × 0.25 × 0.15 |
| |
| Data collection |
| Diffractometer |
Agilent SuperNova Dual diffractometer with an Atlas detector |
Agilent SuperNova Dual diffractometer with Atlas detector |
| Absorption correction |
Multi-scan (CrysAlis PRO; Agilent, 2012 ▸) |
Multi-scan (CrysAlis PRO; Agilent, 2012 ▸) |
|
T
min, T
max
|
0.778, 1.000 |
0.737, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
21039, 3047, 2607 |
11190, 3095, 2657 |
|
R
int
|
0.049 |
0.048 |
| (sin θ/λ)max (Å−1) |
0.650 |
0.650 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.027, 0.066, 1.02 |
0.030, 0.073, 1.03 |
| No. of reflections |
3047 |
3095 |
| No. of parameters |
171 |
155 |
| No. of restraints |
4 |
1 |
| Δρmax, Δρmin (e Å−3) |
0.39, −0.34 |
0.38, −0.35 |
