| Identification code | 3245 |
| Empirical formula | C26H35Fe2NO2Si2 |
| Formula weight | 561.43 |
| Temperature/K | 173.15 |
| Crystal system | monoclinic |
| Space group | P21/n |
| a/Å | 8.3578(5) |
| b/Å | 33.5505(17) |
| c/Å | 9.6944(5) |
| α/° | 90 |
| β/° | 98.012(5) |
| γ/° | 90 |
| Volume/Å3 | 2691.8(3) |
| Z | 4 |
| ρcalcg/cm3 | 1.385 |
| μ/mm‑1 | 1.190 |
| F(000) | 1176.0 |
| Crystal size/mm3 | 0.3 × 0.3 × 0.1 |
| Radiation | MoKα (λ = 0.71073) |
| 2Θ range for data collection/° | 4.414 to 52 |
| Index ranges | -10 ≤ h ≤ 10, -41 ≤ k ≤ 41, -11 ≤ l ≤ 11 |
| Reflections collected | 22659 |
| Independent reflections | 5294 [Rint = 0.0551, Rsigma = 0.0526] |
| Data/restraints/parameters | 5294/0/311 |
| Goodness-of-fit on F2 | 1.043 |
| Final R indexes [I>=2σ (I)] | R1 = 0.0371, wR2 = 0.0722 |
| Final R indexes [all data] | R1 = 0.0573, wR2 = 0.0807 |
| Largest diff. peak/hole / e Å-3 | 0.39/-0.33 |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| Fe1 | 2990.0(5) | 1480.5(2) | 7528.3(4) | 19.53(11) |
| Fe2 | 7793.2(4) | 171.0(2) | 6820.8(4) | 17.87(11) |
| Si1 | 4874.6(8) | 555.7(2) | 8742.6(7) | 16.51(16) |
| Si2 | 2058.4(10) | 2118.6(2) | 10202.7(8) | 25.34(19) |
| O1 | 5983(2) | 510.5(6) | 10268(2) | 23.3(5) |
| O2 | 3614(2) | 191.9(6) | 8389(2) | 22.6(5) |
| N1 | 6250(3) | 1249.2(7) | 11421(2) | 24.8(5) |
| C1 | 3585(3) | 1004.3(7) | 8855(2) | 17.0(6) |
| C2 | 3967(3) | 1381.0(7) | 9547(2) | 17.3(6) |
| C3 | 2512(3) | 1617.5(7) | 9503(2) | 19.3(6) |
| C4 | 1241(3) | 1377.3(7) | 8764(3) | 19.8(6) |
| C5 | 1892(3) | 1008.1(7) | 8385(3) | 18.3(6) |
| C6 | 4500(4) | 1472(1) | 6039(3) | 40.3(8) |
| C7 | 4517(4) | 1848.8(9) | 6663(3) | 38.0(8) |
| C8 | 2933(5) | 2002.0(9) | 6434(3) | 40.6(9) |
| C9 | 1933(4) | 1718.4(10) | 5678(3) | 43.6(9) |
| C10 | 2909(5) | 1390.4(9) | 5432(3) | 41.9(9) |
| C11 | 5657(3) | 1491.8(8) | 10174(3) | 23.1(6) |
| C12 | 7975(4) | 1322.4(10) | 11857(3) | 41.0(8) |
| C13 | 5320(4) | 1338.9(9) | 12563(3) | 33.3(7) |
| C14 | 1816(4) | 2070.2(9) | 12082(3) | 31.8(7) |
| C15 | 3644(4) | 2501.7(9) | 10019(3) | 48.7(9) |
| C16 | 87(4) | 2286.8(10) | 9226(3) | 46.8(9) |
| C17 | 6161(3) | 585.5(7) | 7346(3) | 17.5(6) |
| C18 | 5693(3) | 438.7(8) | 5954(3) | 20.4(6) |
| C19 | 6941(3) | 520.0(8) | 5140(3) | 25.7(7) |
| C20 | 8206(3) | 719.3(8) | 6008(3) | 26.0(6) |
| C21 | 7732(3) | 760.2(7) | 7357(3) | 21.6(6) |
| C22 | 8064(3) | -258.2(8) | 8347(3) | 24.6(6) |
| C23 | 7337(3) | -422.4(8) | 7059(3) | 24.3(6) |
| C24 | 8428(3) | -365.5(8) | 6068(3) | 26.2(6) |
| C25 | 9813(3) | -170.6(8) | 6753(3) | 25.3(6) |
| C26 | 9591(3) | -104.4(8) | 8153(3) | 26.2(6) |
| Atom | U11 | U22 | U33 | U23 | U13 | U12 |
|---|---|---|---|---|---|---|
| Fe1 | 25.8(2) | 17.2(2) | 16.05(19) | 0.80(16) | 4.55(16) | 2.31(17) |
| Fe2 | 14.3(2) | 22.7(2) | 16.91(19) | -1.89(16) | 3.30(15) | 1.91(16) |
| Si1 | 14.6(4) | 16.5(4) | 18.6(4) | -0.2(3) | 3.2(3) | 0.6(3) |
| Si2 | 35.3(5) | 18.5(4) | 22.9(4) | -3.5(3) | 6.8(4) | 3.4(3) |
| O1 | 27.8(12) | 18.3(11) | 22.5(11) | -1.1(10) | -0.7(9) | 1.3(9) |
| O2 | 20.7(11) | 16.1(11) | 29.8(11) | 4.3(9) | -0.4(8) | -0.7(9) |
| N1 | 20.1(13) | 29.1(13) | 23.5(12) | -2.1(11) | -3.1(10) | -0.9(10) |
| C1 | 17.8(14) | 18.4(14) | 15.5(12) | 2.6(11) | 5.0(11) | 0.0(11) |
| C2 | 19.2(14) | 18.7(14) | 14.6(12) | 2.4(11) | 4.7(11) | -1.9(11) |
| C3 | 21.8(15) | 19.5(14) | 17.6(13) | 1.7(11) | 6.4(11) | -2.1(11) |
| C4 | 14.1(14) | 22.5(14) | 23.6(14) | -0.8(12) | 5.3(11) | 2.3(11) |
| C5 | 17.5(14) | 16.4(13) | 21.5(13) | -2.3(11) | 4.6(11) | -0.8(11) |
| C6 | 54(2) | 38(2) | 33.8(18) | 16.0(15) | 26.4(17) | 16.0(17) |
| C7 | 49(2) | 37.6(19) | 28.6(16) | 13.7(15) | 11.1(15) | -12.1(17) |
| C8 | 76(3) | 22.9(16) | 26.2(16) | 10.1(14) | 18.8(17) | 11.3(17) |
| C9 | 52(2) | 56(2) | 20.9(15) | 12.7(16) | 0.9(15) | 13.0(19) |
| C10 | 81(3) | 29.2(18) | 16.7(15) | -1.3(13) | 10.3(16) | -2.5(18) |
| C11 | 23.0(15) | 23.5(15) | 23.0(14) | -0.6(12) | 4.1(12) | -3.1(12) |
| C12 | 29.3(19) | 51(2) | 39.5(18) | -3.3(16) | -8.7(15) | -2.5(16) |
| C13 | 42(2) | 35.7(18) | 21.2(15) | 0.9(13) | 2.6(14) | 0.7(15) |
| C14 | 37.4(19) | 31.0(17) | 28.0(15) | -6.4(13) | 7.6(14) | 4.6(14) |
| C15 | 75(3) | 26.4(18) | 49(2) | -9.1(16) | 24.7(19) | -12.9(18) |
| C16 | 63(2) | 38(2) | 36.3(18) | -10.4(15) | -2.4(17) | 29.3(18) |
| C17 | 13.4(14) | 17.0(13) | 21.8(13) | -2.2(11) | 1.7(11) | 1.4(11) |
| C18 | 15.2(14) | 22.8(15) | 22.7(14) | -1.0(12) | 1.1(11) | 5.7(11) |
| C19 | 26.9(16) | 31.1(16) | 19.6(14) | 4.1(12) | 4.4(12) | 11.2(13) |
| C20 | 22.4(16) | 26.2(15) | 31.6(16) | 6.1(13) | 11.6(13) | 0.5(12) |
| C21 | 17.4(15) | 18.9(14) | 28.8(15) | -2.4(12) | 3.8(12) | 1.7(11) |
| C22 | 23.9(16) | 28.9(16) | 21.7(14) | 3.2(12) | 6.3(12) | 4.4(12) |
| C23 | 21.4(15) | 21.4(15) | 29.6(15) | 1.6(12) | 1.6(12) | 2.0(12) |
| C24 | 31.4(17) | 24.5(15) | 23.3(14) | -3.7(12) | 5.6(13) | 7.9(13) |
| C25 | 17.4(15) | 30.9(16) | 29.0(15) | 4.3(13) | 7.6(12) | 10.2(12) |
| C26 | 20.3(16) | 32.5(17) | 24.6(14) | 2.2(13) | -1.0(12) | 3.4(13) |
| Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
|---|---|---|---|---|---|---|
| Fe1 | C1 | 2.068(2) | Si2 | C15 | 1.873(3) | |
| Fe1 | C2 | 2.040(2) | Si2 | C16 | 1.869(3) | |
| Fe1 | C3 | 2.062(2) | N1 | C11 | 1.484(3) | |
| Fe1 | C4 | 2.045(3) | N1 | C12 | 1.466(3) | |
| Fe1 | C5 | 2.063(3) | N1 | C13 | 1.470(3) | |
| Fe1 | C6 | 2.047(3) | C1 | C2 | 1.446(3) | |
| Fe1 | C7 | 2.039(3) | C1 | C5 | 1.425(3) | |
| Fe1 | C8 | 2.043(3) | C2 | C3 | 1.448(4) | |
| Fe1 | C9 | 2.048(3) | C2 | C11 | 1.504(3) | |
| Fe1 | C10 | 2.047(3) | C3 | C4 | 1.442(3) | |
| Fe2 | C17 | 2.061(2) | C4 | C5 | 1.422(3) | |
| Fe2 | C18 | 2.046(2) | C6 | C7 | 1.401(4) | |
| Fe2 | C19 | 2.052(3) | C6 | C10 | 1.404(5) | |
| Fe2 | C20 | 2.049(3) | C7 | C8 | 1.409(4) | |
| Fe2 | C21 | 2.047(3) | C8 | C9 | 1.403(4) | |
| Fe2 | C22 | 2.055(3) | C9 | C10 | 1.410(4) | |
| Fe2 | C23 | 2.046(3) | C17 | C18 | 1.438(3) | |
| Fe2 | C24 | 2.040(3) | C17 | C21 | 1.437(3) | |
| Fe2 | C25 | 2.049(3) | C18 | C19 | 1.420(4) | |
| Fe2 | C26 | 2.059(3) | C19 | C20 | 1.423(4) | |
| Si1 | O1 | 1.639(2) | C20 | C21 | 1.425(4) | |
| Si1 | O2 | 1.618(2) | C22 | C23 | 1.421(4) | |
| Si1 | C1 | 1.863(3) | C22 | C26 | 1.413(4) | |
| Si1 | C17 | 1.845(3) | C23 | C24 | 1.427(4) | |
| Si2 | C3 | 1.871(3) | C24 | C25 | 1.412(4) | |
| Si2 | C14 | 1.868(3) | C25 | C26 | 1.413(4) |
| Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|
| C2 | Fe1 | C1 | 41.20(9) | C26 | Fe2 | C17 | 126.75(10) | |
| C2 | Fe1 | C3 | 41.34(10) | O1 | Si1 | C1 | 106.33(11) | |
| C2 | Fe1 | C4 | 68.50(10) | O1 | Si1 | C17 | 110.67(11) | |
| C2 | Fe1 | C5 | 68.24(10) | O2 | Si1 | O1 | 113.03(11) | |
| C2 | Fe1 | C6 | 118.08(12) | O2 | Si1 | C1 | 104.89(11) | |
| C2 | Fe1 | C8 | 127.99(12) | O2 | Si1 | C17 | 108.31(11) | |
| C2 | Fe1 | C9 | 165.95(12) | C17 | Si1 | C1 | 113.57(11) | |
| C2 | Fe1 | C10 | 151.85(13) | C3 | Si2 | C15 | 113.60(14) | |
| C3 | Fe1 | C1 | 69.86(10) | C14 | Si2 | C3 | 109.29(12) | |
| C3 | Fe1 | C5 | 69.06(10) | C14 | Si2 | C15 | 109.08(14) | |
| C4 | Fe1 | C1 | 68.56(10) | C14 | Si2 | C16 | 108.22(14) | |
| C4 | Fe1 | C3 | 41.10(10) | C16 | Si2 | C3 | 107.24(13) | |
| C4 | Fe1 | C5 | 40.49(9) | C16 | Si2 | C15 | 109.27(17) | |
| C4 | Fe1 | C6 | 166.63(12) | C12 | N1 | C11 | 110.3(2) | |
| C4 | Fe1 | C9 | 108.83(13) | C12 | N1 | C13 | 110.5(2) | |
| C4 | Fe1 | C10 | 129.03(13) | C13 | N1 | C11 | 110.5(2) | |
| C5 | Fe1 | C1 | 40.36(9) | Si1 | C1 | Fe1 | 132.76(13) | |
| C6 | Fe1 | C1 | 108.03(11) | C2 | C1 | Fe1 | 68.39(14) | |
| C6 | Fe1 | C3 | 151.28(13) | C2 | C1 | Si1 | 129.88(19) | |
| C6 | Fe1 | C5 | 128.78(12) | C5 | C1 | Fe1 | 69.65(14) | |
| C6 | Fe1 | C9 | 67.71(13) | C5 | C1 | Si1 | 123.06(19) | |
| C6 | Fe1 | C10 | 40.12(13) | C5 | C1 | C2 | 106.6(2) | |
| C7 | Fe1 | C1 | 127.88(12) | C1 | C2 | Fe1 | 70.41(13) | |
| C7 | Fe1 | C2 | 107.69(11) | C1 | C2 | C3 | 109.6(2) | |
| C7 | Fe1 | C3 | 117.41(12) | C1 | C2 | C11 | 122.5(2) | |
| C7 | Fe1 | C4 | 152.03(12) | C3 | C2 | Fe1 | 70.12(14) | |
| C7 | Fe1 | C5 | 165.99(12) | C3 | C2 | C11 | 127.9(2) | |
| C7 | Fe1 | C6 | 40.10(12) | C11 | C2 | Fe1 | 125.08(17) | |
| C7 | Fe1 | C8 | 40.37(13) | Si2 | C3 | Fe1 | 127.74(13) | |
| C7 | Fe1 | C9 | 67.78(13) | C2 | C3 | Fe1 | 68.54(14) | |
| C7 | Fe1 | C10 | 67.47(13) | C2 | C3 | Si2 | 133.9(2) | |
| C8 | Fe1 | C1 | 166.11(13) | C4 | C3 | Fe1 | 68.81(14) | |
| C8 | Fe1 | C3 | 107.33(11) | C4 | C3 | Si2 | 120.65(19) | |
| C8 | Fe1 | C4 | 118.84(12) | C4 | C3 | C2 | 105.4(2) | |
| C8 | Fe1 | C5 | 152.53(13) | C3 | C4 | Fe1 | 70.08(14) | |
| C8 | Fe1 | C6 | 67.51(13) | C5 | C4 | Fe1 | 70.45(14) | |
| C8 | Fe1 | C9 | 40.12(13) | C5 | C4 | C3 | 109.5(2) | |
| C8 | Fe1 | C10 | 67.39(12) | C1 | C5 | Fe1 | 69.98(14) | |
| C9 | Fe1 | C1 | 152.01(12) | C4 | C5 | Fe1 | 69.05(14) | |
| C9 | Fe1 | C3 | 127.63(12) | C4 | C5 | C1 | 108.9(2) | |
| C9 | Fe1 | C5 | 119.36(13) | C7 | C6 | Fe1 | 69.65(17) | |
| C10 | Fe1 | C1 | 118.37(11) | C7 | C6 | C10 | 108.0(3) | |
| C10 | Fe1 | C3 | 166.27(13) | C10 | C6 | Fe1 | 69.94(18) | |
| C10 | Fe1 | C5 | 109.36(12) | C6 | C7 | Fe1 | 70.24(17) | |
| C10 | Fe1 | C9 | 40.30(12) | C6 | C7 | C8 | 108.0(3) | |
| C18 | Fe2 | C17 | 41.00(9) | C8 | C7 | Fe1 | 69.99(18) | |
| C18 | Fe2 | C19 | 40.55(10) | C7 | C8 | Fe1 | 69.64(17) | |
| C18 | Fe2 | C20 | 68.19(11) | C9 | C8 | Fe1 | 70.10(17) | |
| C18 | Fe2 | C21 | 68.26(10) | C9 | C8 | C7 | 108.3(3) | |
| C18 | Fe2 | C22 | 127.29(11) | C8 | C9 | Fe1 | 69.78(16) | |
| C18 | Fe2 | C23 | 108.11(11) | C8 | C9 | C10 | 107.5(3) | |
| C18 | Fe2 | C25 | 153.66(10) | C10 | C9 | Fe1 | 69.81(17) | |
| C18 | Fe2 | C26 | 164.67(10) | C6 | C10 | Fe1 | 69.94(17) | |
| C19 | Fe2 | C17 | 69.06(10) | C6 | C10 | C9 | 108.3(3) | |
| C19 | Fe2 | C22 | 164.40(11) | C9 | C10 | Fe1 | 69.89(17) | |
| C19 | Fe2 | C26 | 153.70(11) | N1 | C11 | C2 | 112.4(2) | |
| C20 | Fe2 | C17 | 69.01(10) | Si1 | C17 | Fe2 | 128.17(13) | |
| C20 | Fe2 | C19 | 40.60(11) | C18 | C17 | Fe2 | 68.92(14) | |
| C20 | Fe2 | C22 | 153.97(11) | C18 | C17 | Si1 | 124.03(19) | |
| C20 | Fe2 | C26 | 119.80(11) | C21 | C17 | Fe2 | 68.99(14) | |
| C21 | Fe2 | C17 | 40.94(10) | C21 | C17 | Si1 | 129.94(19) | |
| C21 | Fe2 | C19 | 68.42(11) | C21 | C17 | C18 | 106.0(2) | |
| C21 | Fe2 | C20 | 40.71(10) | C17 | C18 | Fe2 | 70.08(14) | |
| C21 | Fe2 | C22 | 119.90(11) | C19 | C18 | Fe2 | 69.97(15) | |
| C21 | Fe2 | C25 | 126.76(11) | C19 | C18 | C17 | 109.3(2) | |
| C21 | Fe2 | C26 | 108.44(11) | C18 | C19 | Fe2 | 69.48(14) | |
| C22 | Fe2 | C17 | 107.78(10) | C18 | C19 | C20 | 107.7(2) | |
| C22 | Fe2 | C26 | 40.19(11) | C20 | C19 | Fe2 | 69.59(15) | |
| C23 | Fe2 | C17 | 119.23(10) | C19 | C20 | Fe2 | 69.80(15) | |
| C23 | Fe2 | C19 | 126.54(11) | C19 | C20 | C21 | 108.0(2) | |
| C23 | Fe2 | C20 | 163.91(11) | C21 | C20 | Fe2 | 69.54(15) | |
| C23 | Fe2 | C21 | 154.09(11) | C17 | C21 | Fe2 | 70.07(14) | |
| C23 | Fe2 | C22 | 40.56(10) | C20 | C21 | Fe2 | 69.75(15) | |
| C23 | Fe2 | C25 | 68.10(11) | C20 | C21 | C17 | 108.9(2) | |
| C23 | Fe2 | C26 | 67.90(11) | C23 | C22 | Fe2 | 69.41(15) | |
| C24 | Fe2 | C17 | 153.87(11) | C26 | C22 | Fe2 | 70.06(15) | |
| C24 | Fe2 | C18 | 119.44(11) | C26 | C22 | C23 | 107.9(2) | |
| C24 | Fe2 | C19 | 107.33(11) | C22 | C23 | Fe2 | 70.03(15) | |
| C24 | Fe2 | C20 | 126.04(11) | C22 | C23 | C24 | 107.7(2) | |
| C24 | Fe2 | C21 | 163.76(11) | C24 | C23 | Fe2 | 69.33(15) | |
| C24 | Fe2 | C22 | 68.37(11) | C23 | C24 | Fe2 | 69.79(15) | |
| C24 | Fe2 | C23 | 40.89(11) | C25 | C24 | Fe2 | 70.13(15) | |
| C24 | Fe2 | C25 | 40.41(11) | C25 | C24 | C23 | 107.7(2) | |
| C24 | Fe2 | C26 | 67.98(11) | C24 | C25 | Fe2 | 69.46(15) | |
| C25 | Fe2 | C17 | 164.16(10) | C24 | C25 | C26 | 108.4(2) | |
| C25 | Fe2 | C19 | 119.33(11) | C26 | C25 | Fe2 | 70.24(15) | |
| C25 | Fe2 | C20 | 107.83(11) | C22 | C26 | Fe2 | 69.75(15) | |
| C25 | Fe2 | C22 | 67.82(11) | C25 | C26 | Fe2 | 69.52(15) | |
| C25 | Fe2 | C26 | 40.23(10) | C25 | C26 | C22 | 108.2(2) |
| D | H | A | d(D-H)/Å | d(H-A)/Å | d(D-A)/Å | D-H-A/° |
|---|---|---|---|---|---|---|
| O1 | H1 | N1 | 0.65(3) | 2.07(3) | 2.715(3) | 168(3) |
| O2 | H2 | O11 | 0.71(3) | 1.99(3) | 2.691(3) | 170(3) |
| A | B | C | D | Angle/˚ | A | B | C | D | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|---|---|
| Fe1 | C1 | C2 | C3 | 59.35(17) | C2 | C3 | C4 | Fe1 | -59.07(16) | |
| Fe1 | C1 | C2 | C11 | -119.8(2) | C2 | C3 | C4 | C5 | 0.5(3) | |
| Fe1 | C1 | C5 | C4 | -58.20(17) | C3 | C2 | C11 | N1 | 112.0(3) | |
| Fe1 | C2 | C3 | Si2 | -122.3(2) | C3 | C4 | C5 | Fe1 | -59.39(17) | |
| Fe1 | C2 | C3 | C4 | 59.25(16) | C3 | C4 | C5 | C1 | -0.6(3) | |
| Fe1 | C2 | C11 | N1 | -156.82(18) | C5 | C1 | C2 | Fe1 | -59.45(16) | |
| Fe1 | C3 | C4 | C5 | 59.62(17) | C5 | C1 | C2 | C3 | -0.1(3) | |
| Fe1 | C4 | C5 | C1 | 58.77(17) | C5 | C1 | C2 | C11 | -179.2(2) | |
| Fe1 | C6 | C7 | C8 | -60.1(2) | C6 | C7 | C8 | Fe1 | 60.2(2) | |
| Fe1 | C6 | C10 | C9 | 59.6(2) | C6 | C7 | C8 | C9 | 0.6(3) | |
| Fe1 | C7 | C8 | C9 | -59.7(2) | C7 | C6 | C10 | Fe1 | -59.49(19) | |
| Fe1 | C8 | C9 | C10 | -59.9(2) | C7 | C6 | C10 | C9 | 0.1(3) | |
| Fe1 | C9 | C10 | C6 | -59.6(2) | C7 | C8 | C9 | Fe1 | 59.4(2) | |
| Fe2 | C17 | C18 | C19 | -59.13(18) | C7 | C8 | C9 | C10 | -0.5(3) | |
| Fe2 | C17 | C21 | C20 | 59.09(18) | C8 | C9 | C10 | Fe1 | 59.9(2) | |
| Fe2 | C18 | C19 | C20 | -59.32(18) | C8 | C9 | C10 | C6 | 0.2(3) | |
| Fe2 | C19 | C20 | C21 | -59.24(18) | C10 | C6 | C7 | Fe1 | 59.7(2) | |
| Fe2 | C20 | C21 | C17 | -59.29(18) | C10 | C6 | C7 | C8 | -0.4(3) | |
| Fe2 | C22 | C23 | C24 | 59.30(18) | C11 | C2 | C3 | Fe1 | 119.5(2) | |
| Fe2 | C22 | C26 | C25 | -59.07(19) | C11 | C2 | C3 | Si2 | -2.8(4) | |
| Fe2 | C23 | C24 | C25 | 60.16(18) | C11 | C2 | C3 | C4 | 178.8(2) | |
| Fe2 | C24 | C25 | C26 | 59.66(19) | C12 | N1 | C11 | C2 | 170.9(2) | |
| Fe2 | C25 | C26 | C22 | 59.21(19) | C13 | N1 | C11 | C2 | -66.6(3) | |
| Si1 | C1 | C2 | Fe1 | 128.4(2) | C14 | Si2 | C3 | Fe1 | -177.43(16) | |
| Si1 | C1 | C2 | C3 | -172.28(18) | C14 | Si2 | C3 | C2 | -81.5(3) | |
| Si1 | C1 | C2 | C11 | 8.6(4) | C14 | Si2 | C3 | C4 | 96.7(2) | |
| Si1 | C1 | C5 | Fe1 | -128.51(18) | C15 | Si2 | C3 | Fe1 | -55.4(2) | |
| Si1 | C1 | C5 | C4 | 173.29(17) | C15 | Si2 | C3 | C2 | 40.5(3) | |
| Si1 | C17 | C18 | Fe2 | -122.60(19) | C15 | Si2 | C3 | C4 | -141.2(2) | |
| Si1 | C17 | C18 | C19 | 178.27(18) | C16 | Si2 | C3 | Fe1 | 65.5(2) | |
| Si1 | C17 | C21 | Fe2 | 122.8(2) | C16 | Si2 | C3 | C2 | 161.4(3) | |
| Si1 | C17 | C21 | C20 | -178.1(2) | C16 | Si2 | C3 | C4 | -20.4(2) | |
| Si2 | C3 | C4 | Fe1 | 122.24(17) | C17 | Si1 | C1 | Fe1 | 13.1(2) | |
| Si2 | C3 | C4 | C5 | -178.14(17) | C17 | Si1 | C1 | C2 | -83.7(2) | |
| O1 | Si1 | C1 | Fe1 | 135.03(17) | C17 | Si1 | C1 | C5 | 105.2(2) | |
| O1 | Si1 | C1 | C2 | 38.2(3) | C17 | C18 | C19 | Fe2 | 59.19(18) | |
| O1 | Si1 | C1 | C5 | -132.9(2) | C17 | C18 | C19 | C20 | -0.1(3) | |
| O1 | Si1 | C17 | Fe2 | 59.95(19) | C18 | C17 | C21 | Fe2 | -59.28(16) | |
| O1 | Si1 | C17 | C18 | 148.7(2) | C18 | C17 | C21 | C20 | -0.2(3) | |
| O1 | Si1 | C17 | C21 | -33.7(3) | C18 | C19 | C20 | Fe2 | 59.25(18) | |
| O2 | Si1 | C1 | Fe1 | -104.99(18) | C18 | C19 | C20 | C21 | 0.0(3) | |
| O2 | Si1 | C1 | C2 | 158.2(2) | C19 | C20 | C21 | Fe2 | 59.40(18) | |
| O2 | Si1 | C1 | C5 | -12.9(2) | C19 | C20 | C21 | C17 | 0.1(3) | |
| O2 | Si1 | C17 | Fe2 | -64.47(18) | C21 | C17 | C18 | Fe2 | 59.32(17) | |
| O2 | Si1 | C17 | C18 | 24.3(2) | C21 | C17 | C18 | C19 | 0.2(3) | |
| O2 | Si1 | C17 | C21 | -158.1(2) | C22 | C23 | C24 | Fe2 | -59.75(18) | |
| C1 | Si1 | C17 | Fe2 | 179.45(14) | C22 | C23 | C24 | C25 | 0.4(3) | |
| C1 | Si1 | C17 | C18 | -91.8(2) | C23 | C22 | C26 | Fe2 | 59.29(18) | |
| C1 | Si1 | C17 | C21 | 85.8(3) | C23 | C22 | C26 | C25 | 0.2(3) | |
| C1 | C2 | C3 | Fe1 | -59.53(17) | C23 | C24 | C25 | Fe2 | -59.94(18) | |
| C1 | C2 | C3 | Si2 | 178.16(19) | C23 | C24 | C25 | C26 | -0.3(3) | |
| C1 | C2 | C3 | C4 | -0.3(3) | C24 | C25 | C26 | Fe2 | -59.17(18) | |
| C1 | C2 | C11 | N1 | -69.0(3) | C24 | C25 | C26 | C22 | 0.0(3) | |
| C2 | C1 | C5 | Fe1 | 58.64(16) | C26 | C22 | C23 | Fe2 | -59.69(19) | |
| C2 | C1 | C5 | C4 | 0.4(3) | C26 | C22 | C23 | C24 | -0.4(3) |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| H1 | 6100(40) | 674(8) | 10630(30) | 21(10) |
| H2 | 3760(30) | -2(8) | 8660(30) | 22(9) |
| H4 | 139 | 1454 | 8562 | 24 |
| H5 | 1295 | 798 | 7898 | 22 |
| H6 | 5407 | 1302 | 6027 | 48 |
| H7 | 5435 | 1978 | 7155 | 46 |
| H8 | 2599 | 2254 | 6738 | 49 |
| H9 | 804 | 1743 | 5386 | 52 |
| H10 | 2552 | 1155 | 4940 | 50 |
| H11A | 6392 | 1455 | 9466 | 28 |
| H11B | 5682 | 1777 | 10437 | 28 |
| H12A | 8578 | 1259 | 11088 | 62 |
| H12B | 8360 | 1154 | 12661 | 62 |
| H12C | 8141 | 1603 | 12114 | 62 |
| H13A | 5450 | 1621 | 12816 | 50 |
| H13B | 5715 | 1174 | 13373 | 50 |
| H13C | 4174 | 1282 | 12263 | 50 |
| H14A | 1041 | 1857 | 12193 | 48 |
| H14B | 1416 | 2322 | 12414 | 48 |
| H14C | 2862 | 2006 | 12626 | 48 |
| H15A | 3287 | 2762 | 10321 | 73 |
| H15B | 3821 | 2518 | 9042 | 73 |
| H15C | 4655 | 2426 | 10597 | 73 |
| H16A | -779 | 2112 | 9449 | 70 |
| H16B | 140 | 2276 | 8223 | 70 |
| H16C | -132 | 2561 | 9493 | 70 |
| H18 | 4703 | 308 | 5631 | 24 |
| H19 | 6933 | 453 | 4186 | 31 |
| H20 | 9193 | 809 | 5736 | 31 |
| H21 | 8354 | 883 | 8137 | 26 |
| H22 | 7605 | -253 | 9190 | 29 |
| H23 | 6308 | -548 | 6889 | 29 |
| H24 | 8254 | -445 | 5117 | 31 |
| H25 | 10737 | -97 | 6342 | 30 |
| H26 | 10339 | 22 | 8844 | 31 |
Experimental
Single crystals of C26H35Fe2NO2Si2 [3245] were []. A suitable crystal was selected and [] on a Xcalibur, Sapphire3 diffractometer. The crystal was kept at 173.15 K during data collection. Using Olex2 [1], the structure was solved with the ShelXS [2] structure solution program using Direct Methods and refined with the XL [3] refinement package using Least Squares minimisation.
Crystal structure determination of [3245]
Crystal Data for C26H35Fe2NO2Si2 (M =561.43 g/mol): monoclinic, space group P21/n (no. 14), a = 8.3578(5) Å, b = 33.5505(17) Å, c = 9.6944(5) Å, β = 98.012(5)°, V = 2691.8(3) Å3, Z = 4, T = 173.15 K, μ(MoKα) = 1.190 mm-1, Dcalc = 1.385 g/cm3, 22659 reflections measured (4.414° ≤ 2Θ ≤ 52°), 5294 unique (Rint = 0.0551, Rsigma = 0.0526) which were used in all calculations. The final R1 was 0.0371 (I > 2σ(I)) and wR2 was 0.0807 (all data).
Refinement model description
Number of restraints - 0, number of constraints - unknown.
Details:
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups
At 1.5 times of:
All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C18(H18), C19(H19),
C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,
H15C), C16(H16A,H16B,H16C)
This report has been created with Olex2, compiled on 2017.01.04 svn.r3372 for OlexSys. Please let us know if there are any errors or if you would like to have additional features.