| Crystal data |
| Chemical formula |
[Mn4(C2H3O2)8(C5H5NO)2(H2O)2] |
[Mn4(C2H3O2)8(C6H7NO)2(H2O)2] |
[Mn(C2H3O2)2(C6H7NO)]·H2O |
|
M
r
|
918.34 |
946.40 |
300.17 |
| Crystal system, space group |
Monoclinic, C2/c
|
Triclinic, P
|
Monoclinic, P21/n
|
| Temperature (K) |
173 |
173 |
173 |
|
a, b, c (Å) |
19.936 (7), 10.603 (4), 18.692 (7) |
9.7704 (3), 10.5882 (7), 11.4720 (2) |
11.100 (3), 7.334 (3), 15.9808 (4) |
| α, β, γ (°) |
90, 105.925 (4), 90 |
65.76 (2), 83.84 (2), 65.512 (15) |
90, 96.500 (11), 90 |
|
V (Å3) |
3800 (2) |
982.0 (2) |
1292.6 (6) |
|
Z
|
4 |
1 |
4 |
| Radiation type |
Mo Kα |
Mo Kα |
Mo Kα |
| μ (mm−1) |
1.38 |
1.34 |
1.04 |
| Crystal size (mm) |
0.4 × 0.4 × 0.2 |
0.3 × 0.3 × 0.2 |
0.2 × 0.05 × 0.05 |
| |
| Data collection |
| Diffractometer |
Rigaku XtaLAB mini |
Rigaku XtaLAB mini |
Rigaku XtaLAB mini |
| Absorption correction |
Multi-scan (REQAB; Rigaku, 1998 ▸) |
Multi-scan (REQAB; Rigaku, 1998 ▸) |
Multi-scan (REQAB; Rigaku, 1998 ▸) |
|
T
min, T
max
|
0.885, 1.00 |
0.842, 1.00 |
0.850, 1.00 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
19620, 4332, 3855 |
10542, 4503, 3551 |
13236, 2957, 2224 |
|
R
int
|
0.046 |
0.058 |
0.074 |
| (sin θ/λ)max (Å−1) |
0.649 |
0.650 |
0.651 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.032, 0.083, 1.08 |
0.041, 0.101, 1.06 |
0.045, 0.105, 1.07 |
| No. of reflections |
4332 |
4503 |
2957 |
| No. of parameters |
249 |
259 |
173 |
| No. of restraints |
2 |
2 |
2 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
H atoms treated by a mixture of independent and constrained refinement |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.31, −0.36 |
0.62, −0.46 |
0.35, −0.40 |
