| Crystal data |
| Chemical formula |
(C16H36N)2[Mo(C4F6S2)2(C2O4)]·C2H2O4·CHCl3
|
(C16H36N)[Mo2(C4F6S2)4(C2O4)] |
|
M
r
|
1330.60 |
1669.45 |
| Crystal system, space group |
Orthorhombic, P212121
|
Monoclinic, P21/n
|
| Temperature (K) |
150 |
150 |
|
a, b, c (Å) |
15.3879 (2), 17.8733 (5), 22.2895 (6) |
14.2347 (15), 19.4940 (19), 14.4056 (14) |
| α, β, γ (°) |
90, 90, 90 |
90, 103.159 (5), 90 |
|
V (Å3) |
6130.3 (3) |
3892.5 (7) |
|
Z
|
4 |
2 |
| Radiation type |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.56 |
0.63 |
| Crystal size (mm) |
0.15 × 0.12 × 0.10 |
0.18 × 0.18 × 0.06 |
| |
| Data collection |
| Diffractometer |
Nonius KappaCCD |
Nonius KappaCCD |
| Absorption correction |
Multi-scan (SORTAV; Blessing, 1995 ▸) |
Multi-scan (SORTAV; Blessing, 1995 ▸) |
|
T
min, T
max
|
0.759, 0.869 |
0.720, 0.931 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
40314, 13841, 9858 |
18527, 7278, 4243 |
|
R
int
|
0.065 |
0.066 |
| (sin θ/λ)max (Å−1) |
0.650 |
0.613 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.048, 0.105, 1.02 |
0.065, 0.164, 1.01 |
| No. of reflections |
13841 |
7278 |
| No. of parameters |
816 |
560 |
| No. of restraints |
465 |
520 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
0.61, −0.66 |
0.59, −0.65 |
| Absolute structure |
Flack x determined using 3456 quotients [(I
+) − (I
−)]/[(I
+) + (I
−)] (Parsons et al., 2013 ▸) |
– |
| Absolute structure parameter |
−0.036 (18) |
– |
