| Identification code | mo_b0003_0m_a |
| Empirical formula | C26H33FeNO2Si2 |
| Formula weight | 503.56 |
| Temperature/K | 100.0 |
| Crystal system | monoclinic |
| Space group | P21/n |
| a/Å | 14.5175(5) |
| b/Å | 13.6757(5) |
| c/Å | 14.6276(6) |
| α/° | 90 |
| β/° | 116.7530(10) |
| γ/° | 90 |
| Volume/Å3 | 2593.25(17) |
| Z | 4 |
| ρcalcg/cm3 | 1.290 |
| μ/mm‑1 | 0.696 |
| F(000) | 1064.0 |
| Crystal size/mm3 | 0.1 × 0.083 × 0.071 |
| Radiation | MoKα (λ = 0.71073) |
| 2Θ range for data collection/° | 4.312 to 54.368 |
| Index ranges | -18 ≤ h ≤ 18, -17 ≤ k ≤ 17, -18 ≤ l ≤ 18 |
| Reflections collected | 108395 |
| Independent reflections | 5760 [Rint = 0.0313, Rsigma = 0.0115] |
| Data/restraints/parameters | 5760/0/302 |
| Goodness-of-fit on F2 | 1.114 |
| Final R indexes [I>=2σ (I)] | R1 = 0.0334, wR2 = 0.0943 |
| Final R indexes [all data] | R1 = 0.0379, wR2 = 0.1033 |
| Largest diff. peak/hole / e Å-3 | 0.83/-0.80 |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| Fe1 | 1791.2(2) | 3807.7(2) | 5416.8(2) | 16.06(9) |
| Si1 | 3546.1(3) | 5341.6(3) | 5032.5(3) | 12.22(11) |
| Si2 | 1973.8(4) | 3827.2(4) | 7892.9(4) | 27.61(14) |
| O1 | 3748.5(10) | 4375.5(9) | 4496.2(10) | 17.1(3) |
| O2 | 4634.4(9) | 5756.8(9) | 5940.3(9) | 15.4(2) |
| N1 | 4877.0(11) | 4831.0(11) | 7624.3(11) | 18.7(3) |
| C1 | 2714.8(12) | 5009.1(12) | 5642.9(12) | 13.0(3) |
| C2 | 3021.5(12) | 4459.8(12) | 6580.3(13) | 14.3(3) |
| C3 | 2166.2(13) | 4409.7(13) | 6833.3(13) | 15.5(3) |
| C4 | 1333.9(13) | 4937.8(13) | 6034.8(13) | 15.6(3) |
| C5 | 1666.1(13) | 5301.8(13) | 5324.5(13) | 15.0(3) |
| C6 | 1850.8(16) | 3000.5(14) | 4258.8(16) | 25.1(4) |
| C7 | 2255.1(16) | 2456.9(14) | 5176.2(17) | 26.5(4) |
| C8 | 1461(2) | 2368.5(16) | 5494(2) | 42.6(6) |
| C9 | 581.3(19) | 2863(2) | 4776(2) | 51.1(8) |
| C10 | 815.3(17) | 3256.5(19) | 4008(2) | 41.1(6) |
| C11 | 4091.7(13) | 4045.6(13) | 7170.8(14) | 18.1(3) |
| C12 | 5918.7(14) | 4400.7(16) | 8089.6(17) | 30.6(5) |
| C13 | 4707.1(17) | 5401.8(17) | 8381.3(16) | 31.2(5) |
| C14 | 2896(2) | 2824(3) | 8539(4) | 100.8(19) |
| C15 | 2096(3) | 4817(3) | 8835(2) | 69.6(11) |
| C16 | 637.4(16) | 3335.0(17) | 7355.4(17) | 29.8(4) |
| C17 | 2955.7(13) | 6369.8(13) | 4106.0(12) | 14.1(3) |
| C18 | 3298.1(13) | 7307.1(13) | 4439.6(13) | 17.1(3) |
| C19 | 2900.4(14) | 8131.3(14) | 3797.5(14) | 21.1(4) |
| C20 | 2176.9(14) | 8017.2(14) | 2800.5(14) | 20.4(4) |
| C21 | 1796.7(13) | 7073.2(13) | 2414.2(13) | 17.2(3) |
| C22 | 1040.1(14) | 6943.1(15) | 1381.7(14) | 22.5(4) |
| C23 | 625.4(16) | 6038.0(16) | 1036.6(14) | 26.6(4) |
| C24 | 944.9(15) | 5225.3(15) | 1700.0(15) | 24.4(4) |
| C25 | 1700.9(14) | 5323.4(13) | 2687.4(14) | 19.6(4) |
| C26 | 2161.3(13) | 6246.6(12) | 3074.8(13) | 15.0(3) |
| Atom | U11 | U22 | U33 | U23 | U13 | U12 |
|---|---|---|---|---|---|---|
| Fe1 | 11.39(14) | 15.29(14) | 21.93(15) | -4.69(9) | 7.88(11) | -2.96(8) |
| Si1 | 9.7(2) | 15.3(2) | 10.5(2) | -0.66(16) | 3.55(17) | -0.50(16) |
| Si2 | 17.6(3) | 38.7(3) | 25.6(3) | 15.3(2) | 8.8(2) | -2.0(2) |
| O1 | 13.2(6) | 20.1(6) | 18.5(6) | -4.0(5) | 7.6(5) | -0.2(5) |
| O2 | 12.3(5) | 20.8(6) | 11.5(6) | 0.1(5) | 4.0(5) | -2.3(5) |
| N1 | 11.6(7) | 22.5(7) | 17.3(7) | 5.2(6) | 2.4(6) | -0.8(6) |
| C1 | 11.0(7) | 13.5(7) | 13.4(7) | -1.9(6) | 4.5(6) | -1.0(6) |
| C2 | 11.7(7) | 13.6(7) | 16.5(8) | 0.5(6) | 5.4(6) | -1.2(6) |
| C3 | 12.2(7) | 16.6(8) | 17.6(8) | 1.2(6) | 6.6(6) | -0.3(6) |
| C4 | 12.7(8) | 17.3(8) | 17.6(8) | -0.5(6) | 7.5(6) | 0.8(6) |
| C5 | 12.9(8) | 16.1(8) | 14.6(8) | -0.1(6) | 5.0(6) | 1.7(6) |
| C6 | 27.3(10) | 20.7(9) | 28.2(10) | -12.2(8) | 13.2(8) | -6.8(8) |
| C7 | 31(1) | 14.9(8) | 39.5(11) | -6.7(8) | 21.1(9) | -2.8(8) |
| C8 | 66.3(17) | 19.6(10) | 68.6(17) | -17.0(11) | 54.1(15) | -20.4(11) |
| C9 | 27.6(12) | 47.8(15) | 88(2) | -46.8(15) | 35.5(14) | -26.2(11) |
| C10 | 23.5(10) | 40.4(13) | 42.4(13) | -27.7(11) | -0.3(9) | -1.5(9) |
| C11 | 12.6(8) | 16.3(8) | 22.8(9) | 5.8(7) | 5.7(7) | 0.9(6) |
| C12 | 12.4(8) | 32.5(11) | 36.7(11) | 14.4(9) | 2.2(8) | 0.9(8) |
| C13 | 28(1) | 39.5(12) | 22.1(9) | -6.2(9) | 7.6(8) | -6.7(9) |
| C14 | 41.5(16) | 131(3) | 147(4) | 123(3) | 58(2) | 45(2) |
| C15 | 84(2) | 106(3) | 31.9(13) | -25.3(16) | 37.9(15) | -61(2) |
| C16 | 24.9(10) | 37.2(11) | 35.9(11) | -1.8(9) | 21.3(9) | -5.8(9) |
| C17 | 12.2(7) | 19.4(8) | 11.6(7) | 0.4(6) | 6.1(6) | -0.2(6) |
| C18 | 16.0(8) | 20.6(9) | 13.1(7) | 0.1(6) | 5.3(6) | -2.4(6) |
| C19 | 23.3(9) | 18.0(8) | 21.3(9) | 0.9(7) | 9.3(7) | -3.9(7) |
| C20 | 20.2(8) | 21.4(9) | 18.9(8) | 6.3(7) | 8.2(7) | 1.4(7) |
| C21 | 15.1(8) | 23.4(9) | 14.1(8) | 2.3(7) | 7.6(7) | 2.7(7) |
| C22 | 21.6(9) | 28.6(10) | 14.9(8) | 4.1(7) | 6.2(7) | 6.3(7) |
| C23 | 22.4(9) | 34.1(11) | 14.1(8) | -3.3(7) | 0.1(7) | 7.3(8) |
| C24 | 20.4(9) | 23.9(9) | 21.1(9) | -7.8(7) | 2.6(7) | 3.2(7) |
| C25 | 17.3(8) | 19.9(9) | 17.3(8) | -2.1(7) | 4.1(7) | 3.7(7) |
| C26 | 12.0(7) | 20.2(8) | 12.8(7) | -0.6(6) | 5.7(6) | 1.7(6) |
| Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
|---|---|---|---|---|---|---|
| Fe1 | C1 | 2.0511(16) | C1 | C5 | 1.434(2) | |
| Fe1 | C2 | 2.0360(17) | C2 | C3 | 1.448(2) | |
| Fe1 | C3 | 2.0620(18) | C2 | C11 | 1.507(2) | |
| Fe1 | C4 | 2.0461(17) | C3 | C4 | 1.441(2) | |
| Fe1 | C5 | 2.0504(18) | C4 | C5 | 1.418(2) | |
| Fe1 | C6 | 2.0560(19) | C6 | C7 | 1.410(3) | |
| Fe1 | C7 | 2.0502(19) | C6 | C10 | 1.421(3) | |
| Fe1 | C8 | 2.041(2) | C7 | C8 | 1.428(3) | |
| Fe1 | C9 | 2.037(2) | C8 | C9 | 1.409(4) | |
| Fe1 | C10 | 2.048(2) | C9 | C10 | 1.419(4) | |
| Si1 | O1 | 1.6294(13) | C17 | C18 | 1.382(2) | |
| Si1 | O2 | 1.6411(12) | C17 | C26 | 1.438(2) | |
| Si1 | C1 | 1.8523(17) | C18 | C19 | 1.413(3) | |
| Si1 | C17 | 1.8715(18) | C19 | C20 | 1.369(3) | |
| Si2 | C3 | 1.8721(18) | C20 | C21 | 1.418(3) | |
| Si2 | C14 | 1.852(3) | C21 | C22 | 1.423(2) | |
| Si2 | C15 | 1.883(3) | C21 | C26 | 1.425(2) | |
| Si2 | C16 | 1.861(2) | C22 | C23 | 1.370(3) | |
| N1 | C11 | 1.488(2) | C23 | C24 | 1.410(3) | |
| N1 | C12 | 1.473(2) | C24 | C25 | 1.372(2) | |
| N1 | C13 | 1.464(3) | C25 | C26 | 1.422(2) | |
| C1 | C2 | 1.447(2) |
| Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|
| C1 | Fe1 | C3 | 70.15(6) | C13 | N1 | C11 | 111.48(15) | |
| C1 | Fe1 | C6 | 107.22(7) | C13 | N1 | C12 | 110.55(16) | |
| C2 | Fe1 | C1 | 41.46(6) | Si1 | C1 | Fe1 | 129.75(9) | |
| C2 | Fe1 | C3 | 41.38(6) | C2 | C1 | Fe1 | 68.71(9) | |
| C2 | Fe1 | C4 | 68.71(7) | C2 | C1 | Si1 | 126.51(12) | |
| C2 | Fe1 | C5 | 68.71(7) | C5 | C1 | Fe1 | 69.51(9) | |
| C2 | Fe1 | C6 | 125.27(7) | C5 | C1 | Si1 | 127.00(13) | |
| C2 | Fe1 | C7 | 107.80(8) | C5 | C1 | C2 | 106.35(14) | |
| C2 | Fe1 | C8 | 121.04(10) | C1 | C2 | Fe1 | 69.83(9) | |
| C2 | Fe1 | C9 | 155.86(11) | C1 | C2 | C3 | 109.47(14) | |
| C2 | Fe1 | C10 | 162.10(9) | C1 | C2 | C11 | 122.43(15) | |
| C4 | Fe1 | C1 | 69.04(7) | C3 | C2 | Fe1 | 70.27(9) | |
| C4 | Fe1 | C3 | 41.05(7) | C3 | C2 | C11 | 128.09(15) | |
| C4 | Fe1 | C5 | 40.51(7) | C11 | C2 | Fe1 | 127.19(12) | |
| C4 | Fe1 | C6 | 155.77(8) | Si2 | C3 | Fe1 | 126.28(9) | |
| C4 | Fe1 | C7 | 162.44(8) | C2 | C3 | Fe1 | 68.35(9) | |
| C4 | Fe1 | C10 | 120.51(8) | C2 | C3 | Si2 | 134.13(13) | |
| C5 | Fe1 | C1 | 40.93(6) | C4 | C3 | Fe1 | 68.88(10) | |
| C5 | Fe1 | C3 | 69.13(7) | C4 | C3 | Si2 | 120.09(12) | |
| C5 | Fe1 | C6 | 121.07(8) | C4 | C3 | C2 | 105.77(14) | |
| C6 | Fe1 | C3 | 162.22(8) | C3 | C4 | Fe1 | 70.06(10) | |
| C7 | Fe1 | C1 | 120.53(7) | C5 | C4 | Fe1 | 69.91(10) | |
| C7 | Fe1 | C3 | 125.01(8) | C5 | C4 | C3 | 109.41(14) | |
| C7 | Fe1 | C5 | 155.90(7) | C1 | C5 | Fe1 | 69.56(9) | |
| C7 | Fe1 | C6 | 40.17(8) | C4 | C5 | Fe1 | 69.59(10) | |
| C8 | Fe1 | C1 | 156.39(10) | C4 | C5 | C1 | 109.00(15) | |
| C8 | Fe1 | C3 | 106.98(9) | C7 | C6 | Fe1 | 69.69(11) | |
| C8 | Fe1 | C4 | 124.98(8) | C7 | C6 | C10 | 108.3(2) | |
| C8 | Fe1 | C5 | 161.57(9) | C10 | C6 | Fe1 | 69.44(12) | |
| C8 | Fe1 | C6 | 68.01(9) | C6 | C7 | Fe1 | 70.14(11) | |
| C8 | Fe1 | C7 | 40.87(9) | C6 | C7 | C8 | 107.6(2) | |
| C8 | Fe1 | C10 | 68.12(12) | C8 | C7 | Fe1 | 69.21(12) | |
| C9 | Fe1 | C1 | 161.39(11) | C7 | C8 | Fe1 | 69.92(11) | |
| C9 | Fe1 | C3 | 119.89(10) | C9 | C8 | Fe1 | 69.64(14) | |
| C9 | Fe1 | C4 | 107.34(8) | C9 | C8 | C7 | 108.1(2) | |
| C9 | Fe1 | C5 | 124.68(10) | C8 | C9 | Fe1 | 69.94(13) | |
| C9 | Fe1 | C6 | 68.16(9) | C8 | C9 | C10 | 108.2(2) | |
| C9 | Fe1 | C7 | 68.39(9) | C10 | C9 | Fe1 | 70.11(12) | |
| C9 | Fe1 | C8 | 40.42(13) | C6 | C10 | Fe1 | 70.04(11) | |
| C9 | Fe1 | C10 | 40.64(12) | C9 | C10 | Fe1 | 69.25(13) | |
| C10 | Fe1 | C1 | 124.25(10) | C9 | C10 | C6 | 107.7(2) | |
| C10 | Fe1 | C3 | 155.28(9) | N1 | C11 | C2 | 111.69(14) | |
| C10 | Fe1 | C5 | 107.45(9) | C18 | C17 | Si1 | 117.80(12) | |
| C10 | Fe1 | C6 | 40.52(9) | C18 | C17 | C26 | 118.05(15) | |
| C10 | Fe1 | C7 | 68.13(9) | C26 | C17 | Si1 | 124.14(13) | |
| O1 | Si1 | O2 | 110.71(7) | C17 | C18 | C19 | 122.04(16) | |
| O1 | Si1 | C1 | 109.32(7) | C20 | C19 | C18 | 120.33(17) | |
| O1 | Si1 | C17 | 112.56(7) | C19 | C20 | C21 | 120.16(17) | |
| O2 | Si1 | C1 | 107.08(7) | C20 | C21 | C22 | 120.85(17) | |
| O2 | Si1 | C17 | 106.64(7) | C20 | C21 | C26 | 119.53(15) | |
| C1 | Si1 | C17 | 110.37(7) | C22 | C21 | C26 | 119.60(17) | |
| C3 | Si2 | C15 | 107.48(11) | C23 | C22 | C21 | 120.35(17) | |
| C14 | Si2 | C3 | 113.25(12) | C22 | C23 | C24 | 120.33(17) | |
| C14 | Si2 | C15 | 110.5(2) | C25 | C24 | C23 | 120.48(18) | |
| C14 | Si2 | C16 | 108.93(15) | C24 | C25 | C26 | 121.09(17) | |
| C16 | Si2 | C3 | 108.66(9) | C21 | C26 | C17 | 119.74(16) | |
| C16 | Si2 | C15 | 107.81(13) | C25 | C26 | C17 | 122.24(16) | |
| C12 | N1 | C11 | 109.81(15) | C25 | C26 | C21 | 118.01(16) |
| D | H | A | d(D-H)/Å | d(H-A)/Å | d(D-A)/Å | D-H-A/° |
|---|---|---|---|---|---|---|
| O1 | H1 | O21 | 0.76(3) | 1.95(3) | 2.7021(18) | 179(3) |
| O2 | H2 | N1 | 0.80(3) | 1.86(3) | 2.648(2) | 171(3) |
| A | B | C | D | Angle/˚ | A | B | C | D | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|---|---|
| Fe1 | C1 | C2 | C3 | -59.25(12) | C5 | C1 | C2 | C3 | 0.35(19) | |
| Fe1 | C1 | C2 | C11 | 121.97(16) | C5 | C1 | C2 | C11 | -178.42(15) | |
| Fe1 | C1 | C5 | C4 | 58.54(12) | C6 | C7 | C8 | Fe1 | -59.86(14) | |
| Fe1 | C2 | C3 | Si2 | 120.12(17) | C6 | C7 | C8 | C9 | -0.5(2) | |
| Fe1 | C2 | C3 | C4 | -59.00(12) | C7 | C6 | C10 | Fe1 | 59.02(14) | |
| Fe1 | C2 | C11 | N1 | 155.49(12) | C7 | C6 | C10 | C9 | -0.2(2) | |
| Fe1 | C3 | C4 | C5 | -58.99(12) | C7 | C8 | C9 | Fe1 | -59.56(14) | |
| Fe1 | C4 | C5 | C1 | -58.52(12) | C7 | C8 | C9 | C10 | 0.4(2) | |
| Fe1 | C6 | C7 | C8 | 59.28(14) | C8 | C9 | C10 | Fe1 | -59.81(15) | |
| Fe1 | C6 | C10 | C9 | -59.21(15) | C8 | C9 | C10 | C6 | -0.1(2) | |
| Fe1 | C7 | C8 | C9 | 59.39(15) | C10 | C6 | C7 | Fe1 | -58.86(14) | |
| Fe1 | C8 | C9 | C10 | 59.91(15) | C10 | C6 | C7 | C8 | 0.4(2) | |
| Fe1 | C9 | C10 | C6 | 59.71(14) | C11 | C2 | C3 | Fe1 | -122.33(18) | |
| Si1 | C1 | C2 | Fe1 | -124.43(13) | C11 | C2 | C3 | Si2 | -2.2(3) | |
| Si1 | C1 | C2 | C3 | 176.32(12) | C11 | C2 | C3 | C4 | 178.67(16) | |
| Si1 | C1 | C2 | C11 | -2.5(2) | C12 | N1 | C11 | C2 | -173.45(16) | |
| Si1 | C1 | C5 | Fe1 | 124.97(13) | C13 | N1 | C11 | C2 | 63.7(2) | |
| Si1 | C1 | C5 | C4 | -176.50(12) | C14 | Si2 | C3 | Fe1 | 73.3(2) | |
| Si1 | C17 | C18 | C19 | 179.97(14) | C14 | Si2 | C3 | C2 | -21.0(3) | |
| Si1 | C17 | C26 | C21 | -177.07(12) | C14 | Si2 | C3 | C4 | 158.0(2) | |
| Si1 | C17 | C26 | C25 | 4.4(2) | C15 | Si2 | C3 | Fe1 | -164.34(15) | |
| Si2 | C3 | C4 | Fe1 | -120.62(12) | C15 | Si2 | C3 | C2 | 101.4(2) | |
| Si2 | C3 | C4 | C5 | -179.61(12) | C15 | Si2 | C3 | C4 | -79.58(19) | |
| O1 | Si1 | C1 | Fe1 | -17.43(13) | C16 | Si2 | C3 | Fe1 | -47.92(14) | |
| O1 | Si1 | C1 | C2 | 74.18(16) | C16 | Si2 | C3 | C2 | -142.19(18) | |
| O1 | Si1 | C1 | C5 | -110.67(15) | C16 | Si2 | C3 | C4 | 36.84(17) | |
| O1 | Si1 | C17 | C18 | -140.36(13) | C17 | Si1 | C1 | Fe1 | 106.89(11) | |
| O1 | Si1 | C17 | C26 | 40.39(16) | C17 | Si1 | C1 | C2 | -161.50(14) | |
| O2 | Si1 | C1 | Fe1 | -137.42(10) | C17 | Si1 | C1 | C5 | 13.65(17) | |
| O2 | Si1 | C1 | C2 | -45.81(16) | C17 | C18 | C19 | C20 | -2.2(3) | |
| O2 | Si1 | C1 | C5 | 129.34(15) | C18 | C17 | C26 | C21 | 3.7(2) | |
| O2 | Si1 | C17 | C18 | -18.77(15) | C18 | C17 | C26 | C25 | -174.87(16) | |
| O2 | Si1 | C17 | C26 | 161.98(14) | C18 | C19 | C20 | C21 | 2.0(3) | |
| C1 | Si1 | C17 | C18 | 97.20(14) | C19 | C20 | C21 | C22 | 179.60(17) | |
| C1 | Si1 | C17 | C26 | -82.04(15) | C19 | C20 | C21 | C26 | 0.9(3) | |
| C1 | C2 | C3 | Fe1 | 58.98(12) | C20 | C21 | C22 | C23 | -175.42(18) | |
| C1 | C2 | C3 | Si2 | 179.11(14) | C20 | C21 | C26 | C17 | -3.8(2) | |
| C1 | C2 | C3 | C4 | -0.02(19) | C20 | C21 | C26 | C25 | 174.79(16) | |
| C1 | C2 | C11 | N1 | 67.3(2) | C21 | C22 | C23 | C24 | -0.1(3) | |
| C2 | C1 | C5 | Fe1 | -59.09(11) | C22 | C21 | C26 | C17 | 177.49(16) | |
| C2 | C1 | C5 | C4 | -0.56(19) | C22 | C21 | C26 | C25 | -3.9(2) | |
| C2 | C3 | C4 | Fe1 | 58.66(11) | C22 | C23 | C24 | C25 | -2.4(3) | |
| C2 | C3 | C4 | C5 | -0.33(19) | C23 | C24 | C25 | C26 | 1.6(3) | |
| C3 | C2 | C11 | N1 | -111.28(19) | C24 | C25 | C26 | C17 | -179.93(17) | |
| C3 | C4 | C5 | Fe1 | 59.08(12) | C24 | C25 | C26 | C21 | 1.5(3) | |
| C3 | C4 | C5 | C1 | 0.6(2) | C26 | C17 | C18 | C19 | -0.7(3) | |
| C5 | C1 | C2 | Fe1 | 59.61(11) | C26 | C21 | C22 | C23 | 3.2(3) |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| H1 | 4200(20) | 4350(20) | 4380(20) | 40(8) |
| H2 | 4760(30) | 5520(20) | 6480(30) | 53(9) |
| H4 | 666 | 5028 | 5991 | 19 |
| H5 | 1260 | 5679 | 4733 | 18 |
| H6 | 2209 | 3167 | 3874 | 30 |
| H7 | 2933 | 2197 | 5521 | 32 |
| H8 | 1517 | 2034 | 6086 | 51 |
| H9 | -58 | 2924 | 4803 | 61 |
| H10 | 361 | 3625 | 3429 | 49 |
| H11A | 4109 | 3618 | 7724 | 22 |
| H11B | 4264 | 3641 | 6707 | 22 |
| H12A | 5995 | 3968 | 8653 | 46 |
| H12B | 6434 | 4924 | 8353 | 46 |
| H12C | 6021 | 4024 | 7572 | 46 |
| H13A | 4018 | 5696 | 8055 | 47 |
| H13B | 5228 | 5919 | 8655 | 47 |
| H13C | 4762 | 4972 | 8940 | 47 |
| H14A | 2883 | 2356 | 8026 | 151 |
| H14B | 2700 | 2491 | 9019 | 151 |
| H14C | 3593 | 3094 | 8914 | 151 |
| H15A | 2809 | 5055 | 9169 | 104 |
| H15B | 1910 | 4553 | 9353 | 104 |
| H15C | 1632 | 5358 | 8474 | 104 |
| H16A | 144 | 3877 | 7118 | 45 |
| H16B | 550 | 2968 | 7886 | 45 |
| H16C | 515 | 2901 | 6779 | 45 |
| H18 | 3817 | 7400 | 5122 | 20 |
| H19 | 3136 | 8767 | 4059 | 25 |
| H20 | 1929 | 8572 | 2367 | 24 |
| H22 | 821 | 7487 | 930 | 27 |
| H23 | 120 | 5957 | 347 | 32 |
| H24 | 634 | 4605 | 1462 | 29 |
| H25 | 1920 | 4765 | 3119 | 23 |
Experimental
Single crystals of C26H33FeNO2Si2 [mo_b0003_0m_a] were []. A suitable crystal was selected and [] on a Bruker D8 Venture diffractometer. The crystal was kept at 100.0 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 [mo_b0003_0m_a]
Crystal Data for C26H33FeNO2Si2 (M =503.56 g/mol): monoclinic, space group P21/n (no. 14), a = 14.5175(5) Å, b = 13.6757(5) Å, c = 14.6276(6) Å, β = 116.7530(10)°, V = 2593.25(17) Å3, Z = 4, T = 100.0 K, μ(MoKα) = 0.696 mm-1, Dcalc = 1.290 g/cm3, 108395 reflections measured (4.312° ≤ 2Θ ≤ 54.368°), 5760 unique (Rint = 0.0313, Rsigma = 0.0115) which were used in all calculations. The final R1 was 0.0334 (I > 2σ(I)) and wR2 was 0.1033 (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), C22(H22), C23(H23), C24(H24), C25(H25)
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.