| Crystal data |
| Chemical formula |
[Cu32Cl32(C3H6NO2S)12]·2.68H1.97O |
|
M
r
|
4643.74 |
| Crystal system, space group |
Monoclinic, C2 |
| Temperature (K) |
100 |
|
a, b, c (Å) |
29.4665 (14), 22.1299 (11), 28.9371 (14) |
| β (°) |
97.3964 (14) |
|
V (Å3) |
18712.6 (16) |
|
Z
|
4 |
| Radiation type |
Mo Kα |
| μ (mm−1) |
4.18 |
| Crystal size (mm) |
0.36 × 0.31 × 0.13 |
| |
| Data collection |
| Diffractometer |
Bruker PHOTON100 |
| Absorption correction |
Multi-scan (SADABS; Sheldrick, 2016 ▸) |
|
T
min, T
max
|
0.487, 0.746 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
189540, 33050, 26149 |
|
R
int
|
0.050 |
| (sin θ/λ)max (Å−1) |
0.595 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.041, 0.114, 1.09 |
| No. of reflections |
33050 |
| No. of parameters |
1568 |
| No. of restraints |
1778 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.56, −0.74 |
| Absolute structure |
Flack x determined using 10959 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
| Absolute structure parameter |
0.030 (4) |
