| Crystal data |
| Chemical formula |
[Mn(C44H28N4)(H2O)](CF3O3S) |
|
M
r
|
834.76 |
| Crystal system, space group |
Triclinic, P
|
| Temperature (K) |
296 |
|
a, b, c (Å) |
11.0909 (1), 12.9169 (1), 13.7931 (1) |
| α, β, γ (°) |
78.333 (3), 81.162 (4), 74.179 (3) |
|
V (Å3) |
1851.66 (5) |
|
Z
|
2 |
| Radiation type |
Mo Kα |
| μ (mm−1) |
0.48 |
| Crystal size (mm) |
0.48 × 0.38 × 0.16 |
| |
| Data collection |
| Diffractometer |
Bruker APEXII CCD |
| Absorption correction |
Multi-scan (SADABS; Bruker, 2008 ▸) |
|
T
min, T
max
|
0.835, 0.862 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
44659, 6753, 5533 |
|
R
int
|
0.059 |
| (sin θ/λ)max (Å−1) |
0.602 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.036, 0.086, 1.05 |
| No. of reflections |
6753 |
| No. of parameters |
523 |
| H-atom treatment |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
0.26, −0.41 |
