| Crystal data |
| Chemical formula |
[CaCu(C8H8NO2)2(NCS)2(H2O)] |
|
M
r
|
538.10 |
| Crystal system, space group |
Monoclinic, P21/n
|
| Temperature (K) |
298 |
|
a, b, c (Å) |
8.5623 (3), 10.5377 (3), 24.4439 (7) |
| β (°) |
90.768 (3) |
|
V (Å3) |
2205.30 (13) |
|
Z
|
4 |
| Radiation type |
Mo Kα |
| μ (mm−1) |
1.45 |
| Crystal size (mm) |
0.40 × 0.20 × 0.04 |
| |
| Data collection |
| Diffractometer |
Oxford Diffraction Xcalibur, Sapphire3 |
| Absorption correction |
Multi-scan (CrysAlis PRO; Oxford Diffraction, 2007 ▸) |
|
T
min, T
max
|
0.671, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
15599, 5844, 3849 |
|
R
int
|
0.037 |
| (sin θ/λ)max (Å−1) |
0.712 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.044, 0.103, 1.02 |
| No. of reflections |
5844 |
| No. of parameters |
298 |
| No. of restraints |
4 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.55, −0.53 |
