Table 1.
| 1 | 2 | 3 | 4 | |
|---|---|---|---|---|
| Empirical formula | C13H8BrN2O3Mn | C15H8BrN2O3Mn | C14H6BrN2O4Mn | C17H8BrN4O3Mn |
| Formula weight | 375.06 | 399.08 | 401.06 | 451.12 |
| T(K) | 296 | 296 | 296 | 296 |
| λ (Å) | 0.71073 | 0.71073 | 0.71073 | 0.71073 |
| Crystal system | Triclinic | Monoclinic | Monoclinic | Monoclinic |
| Space group | P-1 | I2/m | P2(1)/n | C2/m |
| a (Å) | 11.034(5) | 7.9775(6) | 6.590(2) | 15.6792(14) |
| b (Å) | 11.084(5) | 12.1132(9) | 16.661(5) | 11.2997(10) |
| c (Å) | 11.679(5) | 15.1968(10) | 13.278(4) | 9.2793(8) |
| α | 85.295(5) | 90 | 90 | 90 |
| β (°) | 85.749(5) | 101.458(3) | 100.983(4) | 95.5910(10) |
| γ (°) | 77.867(6) | 90 | 90 | 90 |
| V (Å3) | 1389.4(11) | 1439.25(18) | 1431.1(7) | 1636.2(2) |
| Z | 2 | 4 | 4 | 8 |
| Dcalc (Mg m−3) | 1.793 | 1.842 | 1.861 | 1.831 |
| Absorption Coeff (mm−1) | 3.832 | 3.706 | 3.732 | 3.275 |
| No. of unique reflections | 4772 | 1204 | 2317 | 1366 |
| Goodness-of-fit[a] on F2 | 1.026 | 1.081 | 1.041 | 1.133 |
| R1[b] | 0.0312 | 0.0240 | 0.0562 | 0.0287 |
| wR2[c] | 0.0713 | 0.0660 | 0.1349 | 0.0755 |
[a]
GOF = [Σ[w(Fo2-Fc2)2]/(No-Nv)]1/2 (No = number of observations, Nv = number of variables).
[b]
R1 = Σ||Fo|-|Fc||/Σ|Fo|.
[c]
wR2 = [(Σw(Fo2-Fc2)2/Σ|Fo|2)]1/2