| Identification code | mo_B0200_0m |
| Empirical formula | C50H52Cl2Fe2N2O2Si2Zn2 |
| Formula weight | 1082.45 |
| Temperature/K | 100.01 |
| Crystal system | triclinic |
| Space group | P-1 |
| a/Å | 9.814(4) |
| b/Å | 11.567(4) |
| c/Å | 12.187(4) |
| α/° | 94.998(12) |
| β/° | 110.814(11) |
| γ/° | 111.671(12) |
| Volume/Å3 | 1163.1(7) |
| Z | 1 |
| ρcalcg/cm3 | 1.545 |
| μ/mm‑1 | 1.839 |
| F(000) | 556.0 |
| Crystal size/mm3 | 0.196 × 0.105 × 0.104 |
| Radiation | MoKα (λ = 0.71073) |
| 2Θ range for data collection/° | 4.792 to 53.998 |
| Index ranges | -12 ≤ h ≤ 12, -14 ≤ k ≤ 14, -15 ≤ l ≤ 15 |
| Reflections collected | 17366 |
| Independent reflections | 5048 [Rint = 0.0557, Rsigma = 0.0591] |
| Data/restraints/parameters | 5048/0/282 |
| Goodness-of-fit on F2 | 1.041 |
| Final R indexes [I>=2σ (I)] | R1 = 0.0396, wR2 = 0.0728 |
| Final R indexes [all data] | R1 = 0.0639, wR2 = 0.0799 |
| Largest diff. peak/hole / e Å-3 | 0.51/-0.54 |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| Zn1 | 3503.1(4) | -104.0(4) | 5014.3(3) | 14.0(1) |
| Fe1 | 4411.7(5) | 4020.8(4) | 7533.7(4) | 14.97(11) |
| Cl1 | 2157.9(10) | -1244.2(8) | 5942.6(8) | 23.58(19) |
| Si1 | 6547.3(10) | 2172.9(8) | 7182.0(8) | 13.17(18) |
| O1 | 5840(2) | 1069(2) | 5953.8(19) | 14.1(4) |
| N1 | 2644(3) | 1091(2) | 4143(2) | 14.8(5) |
| C1 | 4777(3) | 2395(3) | 7237(3) | 14.5(6) |
| C2 | 3444(4) | 2391(3) | 6209(3) | 15.2(6) |
| C3 | 2260(4) | 2449(3) | 6604(3) | 18.8(7) |
| C4 | 2843(4) | 2501(3) | 7861(3) | 19.5(7) |
| C5 | 4374(4) | 2479(3) | 8241(3) | 16.0(7) |
| C6 | 6240(4) | 5589(3) | 7491(3) | 24.2(8) |
| C7 | 4720(4) | 5507(3) | 6723(3) | 23.9(8) |
| C8 | 3880(4) | 5568(3) | 7440(3) | 25.9(8) |
| C9 | 4865(5) | 5674(3) | 8641(3) | 30.4(9) |
| C10 | 6323(4) | 5687(3) | 8678(3) | 28.3(8) |
| C11 | 3395(4) | 2401(3) | 4975(3) | 15.6(7) |
| C12 | 3011(4) | 1243(3) | 3069(3) | 20.1(7) |
| C13 | 867(4) | 546(3) | 3730(3) | 22.7(7) |
| C14 | 8138(3) | 3697(3) | 7180(3) | 14.9(6) |
| C15 | 8138(4) | 4000(3) | 6088(3) | 19.1(7) |
| C16 | 9182(4) | 5205(3) | 6093(3) | 23.2(8) |
| C17 | 10281(4) | 6113(3) | 7175(3) | 26.5(8) |
| C18 | 10336(4) | 5823(3) | 8264(3) | 23.9(8) |
| C19 | 9261(4) | 4630(3) | 8256(3) | 19.8(7) |
| C20 | 7398(4) | 1599(3) | 8546(3) | 17.1(7) |
| C21 | 9058(4) | 1945(3) | 9164(3) | 24.7(8) |
| C22 | 9638(5) | 1412(4) | 10086(3) | 33.1(9) |
| C23 | 8576(5) | 523(4) | 10425(3) | 38.4(10) |
| C24 | 6930(5) | 146(4) | 9828(3) | 33.9(9) |
| C25 | 6358(4) | 686(3) | 8896(3) | 23.3(8) |
| Atom | U11 | U22 | U33 | U23 | U13 | U12 |
|---|---|---|---|---|---|---|
| Zn1 | 11.98(18) | 15.2(2) | 13.6(2) | 1.65(16) | 4.92(15) | 5.52(16) |
| Fe1 | 13.7(2) | 14.5(3) | 15.8(3) | 0.7(2) | 5.9(2) | 6.1(2) |
| Cl1 | 24.1(4) | 24.9(5) | 28.4(5) | 10.5(4) | 17.5(4) | 10.4(4) |
| Si1 | 11.1(4) | 14.2(5) | 11.8(5) | 0.3(4) | 3.6(4) | 4.6(4) |
| O1 | 11.5(10) | 15.4(12) | 15.0(12) | 1.4(10) | 5.0(9) | 6.5(10) |
| N1 | 13.1(12) | 14.2(14) | 15.1(14) | 1.7(12) | 5.7(11) | 4.5(12) |
| C1 | 14.0(15) | 12.0(16) | 14.9(17) | 0.9(14) | 5.7(13) | 3.8(14) |
| C2 | 14.1(15) | 14.1(17) | 15.4(17) | 1.0(14) | 4.6(13) | 6.2(14) |
| C3 | 13.0(15) | 18.9(18) | 22.5(19) | -0.4(15) | 7.4(14) | 6.1(14) |
| C4 | 17.7(16) | 16.8(18) | 26(2) | 1.6(15) | 13.5(15) | 5.7(15) |
| C5 | 14.6(15) | 16.1(17) | 14.6(17) | 1.4(14) | 5.7(13) | 4.7(14) |
| C6 | 21.3(17) | 13.1(18) | 38(2) | 7.2(17) | 15.2(17) | 4.9(16) |
| C7 | 28.3(19) | 15.8(18) | 26(2) | 5.0(16) | 9.7(16) | 9.1(16) |
| C8 | 26.0(18) | 18.9(19) | 36(2) | 3.4(17) | 12.3(17) | 14.7(16) |
| C9 | 42(2) | 20(2) | 29(2) | -2.6(17) | 20.3(19) | 9.7(18) |
| C10 | 22.2(18) | 14.4(19) | 30(2) | -0.9(16) | -1.7(16) | 2.0(16) |
| C11 | 13.8(15) | 12.6(17) | 17.3(18) | 1.4(14) | 4.1(14) | 5.1(14) |
| C12 | 24.1(17) | 19.2(18) | 17.4(18) | 4.0(15) | 8.8(15) | 9.6(16) |
| C13 | 13.5(15) | 27(2) | 20.1(19) | 1.8(16) | 2.0(14) | 6.7(15) |
| C14 | 12.4(14) | 14.7(17) | 18.0(18) | -0.2(14) | 6.4(13) | 7.1(14) |
| C15 | 15.9(15) | 21.2(19) | 19.4(19) | 0.8(15) | 6.6(14) | 8.7(15) |
| C16 | 24.8(18) | 26(2) | 28(2) | 11.6(17) | 18.1(17) | 12.9(17) |
| C17 | 22.3(18) | 18.1(19) | 44(2) | 8.9(18) | 20.6(18) | 7.4(16) |
| C18 | 19.1(17) | 19.2(19) | 27(2) | 0.4(16) | 7.8(16) | 3.8(16) |
| C19 | 17.4(16) | 22.3(19) | 17.6(18) | 2.2(15) | 6.7(15) | 7.5(15) |
| C20 | 18.7(16) | 19.2(18) | 12.6(17) | -0.5(14) | 3.8(14) | 10.9(15) |
| C21 | 22.2(17) | 20.4(19) | 23(2) | -3.0(16) | 0.7(15) | 11.1(16) |
| C22 | 34(2) | 29(2) | 25(2) | -1.9(18) | -4.8(17) | 18.9(19) |
| C23 | 61(3) | 45(3) | 15(2) | 9.6(19) | 7(2) | 39(2) |
| C24 | 53(3) | 40(2) | 32(2) | 20(2) | 28(2) | 32(2) |
| C25 | 29.4(18) | 30(2) | 21.0(19) | 9.8(17) | 14.2(16) | 19.8(18) |
| Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
|---|---|---|---|---|---|---|
| Zn1 | Zn11 | 2.8711(13) | C1 | C2 | 1.453(4) | |
| Zn1 | Cl1 | 2.1903(10) | C1 | C5 | 1.420(4) | |
| Zn1 | O1 | 1.994(2) | C2 | C3 | 1.427(4) | |
| Zn1 | O11 | 1.974(2) | C2 | C11 | 1.489(4) | |
| Zn1 | N1 | 2.057(2) | C3 | C4 | 1.418(5) | |
| Fe1 | C1 | 2.066(3) | C4 | C5 | 1.417(4) | |
| Fe1 | C2 | 2.030(3) | C6 | C7 | 1.413(5) | |
| Fe1 | C3 | 2.038(3) | C6 | C10 | 1.411(5) | |
| Fe1 | C4 | 2.044(3) | C7 | C8 | 1.411(4) | |
| Fe1 | C5 | 2.041(3) | C8 | C9 | 1.403(5) | |
| Fe1 | C6 | 2.047(3) | C9 | C10 | 1.409(5) | |
| Fe1 | C7 | 2.036(3) | C14 | C15 | 1.405(4) | |
| Fe1 | C8 | 2.042(3) | C14 | C19 | 1.395(4) | |
| Fe1 | C9 | 2.042(3) | C15 | C16 | 1.391(5) | |
| Fe1 | C10 | 2.044(4) | C16 | C17 | 1.385(5) | |
| Si1 | O1 | 1.620(2) | C17 | C18 | 1.384(5) | |
| Si1 | C1 | 1.870(3) | C18 | C19 | 1.391(5) | |
| Si1 | C14 | 1.875(3) | C20 | C21 | 1.406(4) | |
| Si1 | C20 | 1.875(3) | C20 | C25 | 1.390(5) | |
| O1 | Zn11 | 1.974(2) | C21 | C22 | 1.376(5) | |
| N1 | C11 | 1.497(4) | C22 | C23 | 1.380(6) | |
| N1 | C12 | 1.484(4) | C23 | C24 | 1.384(5) | |
| N1 | C13 | 1.483(4) | C24 | C25 | 1.387(5) |
| Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|
| Cl1 | Zn1 | Zn11 | 128.47(3) | Si1 | O1 | Zn11 | 142.46(12) | |
| O11 | Zn1 | Zn11 | 43.93(6) | Si1 | O1 | Zn1 | 123.91(11) | |
| O1 | Zn1 | Zn11 | 43.38(6) | C11 | N1 | Zn1 | 110.78(18) | |
| O11 | Zn1 | Cl1 | 114.34(7) | C12 | N1 | Zn1 | 111.43(17) | |
| O1 | Zn1 | Cl1 | 119.20(7) | C12 | N1 | C11 | 107.7(2) | |
| O11 | Zn1 | O1 | 87.31(9) | C13 | N1 | Zn1 | 109.55(19) | |
| O1 | Zn1 | N1 | 101.60(10) | C13 | N1 | C11 | 109.0(2) | |
| O11 | Zn1 | N1 | 112.95(9) | C13 | N1 | C12 | 108.4(2) | |
| N1 | Zn1 | Zn11 | 114.07(7) | Si1 | C1 | Fe1 | 131.96(16) | |
| N1 | Zn1 | Cl1 | 117.29(7) | C2 | C1 | Fe1 | 67.90(16) | |
| C2 | Fe1 | C1 | 41.55(12) | C2 | C1 | Si1 | 125.9(2) | |
| C2 | Fe1 | C3 | 41.08(11) | C5 | C1 | Fe1 | 68.85(17) | |
| C2 | Fe1 | C4 | 68.59(13) | C5 | C1 | Si1 | 127.9(2) | |
| C2 | Fe1 | C5 | 68.56(13) | C5 | C1 | C2 | 105.9(2) | |
| C2 | Fe1 | C6 | 117.15(13) | C1 | C2 | Fe1 | 70.55(18) | |
| C2 | Fe1 | C7 | 106.87(14) | C1 | C2 | C11 | 124.7(2) | |
| C2 | Fe1 | C8 | 127.69(14) | C3 | C2 | Fe1 | 69.77(18) | |
| C2 | Fe1 | C9 | 166.14(13) | C3 | C2 | C1 | 108.6(3) | |
| C2 | Fe1 | C10 | 151.24(13) | C3 | C2 | C11 | 126.6(3) | |
| C3 | Fe1 | C1 | 69.49(12) | C11 | C2 | Fe1 | 122.9(2) | |
| C3 | Fe1 | C4 | 40.67(13) | C2 | C3 | Fe1 | 69.16(18) | |
| C3 | Fe1 | C5 | 68.57(13) | C4 | C3 | Fe1 | 69.88(19) | |
| C3 | Fe1 | C6 | 148.42(14) | C4 | C3 | C2 | 107.5(3) | |
| C3 | Fe1 | C8 | 105.52(14) | C3 | C4 | Fe1 | 69.45(18) | |
| C3 | Fe1 | C9 | 127.97(13) | C5 | C4 | Fe1 | 69.61(18) | |
| C3 | Fe1 | C10 | 167.60(13) | C5 | C4 | C3 | 108.3(3) | |
| C4 | Fe1 | C1 | 68.68(12) | C1 | C5 | Fe1 | 70.71(17) | |
| C4 | Fe1 | C6 | 170.64(14) | C4 | C5 | Fe1 | 69.80(18) | |
| C4 | Fe1 | C10 | 131.38(15) | C4 | C5 | C1 | 109.6(3) | |
| C5 | Fe1 | C1 | 40.44(11) | C7 | C6 | Fe1 | 69.35(19) | |
| C5 | Fe1 | C4 | 40.59(11) | C10 | C6 | Fe1 | 69.72(19) | |
| C5 | Fe1 | C6 | 132.71(12) | C10 | C6 | C7 | 107.7(3) | |
| C5 | Fe1 | C8 | 149.28(13) | C6 | C7 | Fe1 | 70.16(19) | |
| C5 | Fe1 | C9 | 118.60(14) | C8 | C7 | Fe1 | 69.97(19) | |
| C5 | Fe1 | C10 | 111.47(14) | C8 | C7 | C6 | 108.0(3) | |
| C6 | Fe1 | C1 | 110.17(12) | C7 | C8 | Fe1 | 69.54(18) | |
| C7 | Fe1 | C1 | 130.42(12) | C9 | C8 | Fe1 | 69.90(19) | |
| C7 | Fe1 | C3 | 114.28(14) | C9 | C8 | C7 | 108.1(3) | |
| C7 | Fe1 | C4 | 147.28(13) | C8 | C9 | Fe1 | 69.9(2) | |
| C7 | Fe1 | C5 | 170.04(12) | C8 | C9 | C10 | 108.2(3) | |
| C7 | Fe1 | C6 | 40.50(13) | C10 | C9 | Fe1 | 69.9(2) | |
| C7 | Fe1 | C8 | 40.49(13) | C6 | C10 | Fe1 | 69.9(2) | |
| C7 | Fe1 | C9 | 67.90(15) | C9 | C10 | Fe1 | 69.7(2) | |
| C7 | Fe1 | C10 | 67.96(15) | C9 | C10 | C6 | 108.1(3) | |
| C8 | Fe1 | C1 | 167.91(13) | C2 | C11 | N1 | 114.1(3) | |
| C8 | Fe1 | C4 | 115.21(13) | C15 | C14 | Si1 | 121.1(2) | |
| C8 | Fe1 | C6 | 67.95(13) | C19 | C14 | Si1 | 121.1(2) | |
| C8 | Fe1 | C10 | 67.76(14) | C19 | C14 | C15 | 117.5(3) | |
| C9 | Fe1 | C1 | 151.32(14) | C16 | C15 | C14 | 120.6(3) | |
| C9 | Fe1 | C4 | 108.39(14) | C17 | C16 | C15 | 120.6(3) | |
| C9 | Fe1 | C6 | 67.87(14) | C18 | C17 | C16 | 119.8(3) | |
| C9 | Fe1 | C8 | 40.19(14) | C17 | C18 | C19 | 119.5(3) | |
| C9 | Fe1 | C10 | 40.34(14) | C18 | C19 | C14 | 122.0(3) | |
| C10 | Fe1 | C1 | 119.14(13) | C21 | C20 | Si1 | 122.7(3) | |
| C10 | Fe1 | C6 | 40.36(14) | C25 | C20 | Si1 | 119.6(2) | |
| O1 | Si1 | C1 | 106.13(13) | C25 | C20 | C21 | 117.3(3) | |
| O1 | Si1 | C14 | 110.90(13) | C22 | C21 | C20 | 121.6(3) | |
| O1 | Si1 | C20 | 110.10(13) | C21 | C22 | C23 | 119.6(3) | |
| C1 | Si1 | C14 | 112.20(13) | C22 | C23 | C24 | 120.5(3) | |
| C1 | Si1 | C20 | 107.28(13) | C23 | C24 | C25 | 119.4(4) | |
| C20 | Si1 | C14 | 110.11(15) | C24 | C25 | C20 | 121.6(3) | |
| Zn11 | O1 | Zn1 | 92.69(9) |
| A | B | C | D | Angle/˚ | A | B | C | D | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|---|---|
| Zn1 | N1 | C11 | C2 | -45.3(3) | C3 | C4 | C5 | C1 | -0.8(4) | |
| Fe1 | C1 | C2 | C3 | -59.6(2) | C5 | C1 | C2 | Fe1 | 58.6(2) | |
| Fe1 | C1 | C2 | C11 | 117.2(3) | C5 | C1 | C2 | C3 | -1.0(4) | |
| Fe1 | C1 | C5 | C4 | 59.1(2) | C5 | C1 | C2 | C11 | 175.8(3) | |
| Fe1 | C2 | C3 | C4 | -59.6(2) | C6 | C7 | C8 | Fe1 | -60.1(2) | |
| Fe1 | C2 | C11 | N1 | 179.36(18) | C6 | C7 | C8 | C9 | -0.6(4) | |
| Fe1 | C3 | C4 | C5 | -59.0(2) | C7 | C6 | C10 | Fe1 | 59.2(2) | |
| Fe1 | C4 | C5 | C1 | -59.7(2) | C7 | C6 | C10 | C9 | -0.4(4) | |
| Fe1 | C6 | C7 | C8 | 60.0(2) | C7 | C8 | C9 | Fe1 | -59.3(2) | |
| Fe1 | C6 | C10 | C9 | -59.5(2) | C7 | C8 | C9 | C10 | 0.4(4) | |
| Fe1 | C7 | C8 | C9 | 59.5(2) | C8 | C9 | C10 | Fe1 | -59.7(3) | |
| Fe1 | C8 | C9 | C10 | 59.7(2) | C8 | C9 | C10 | C6 | 0.0(4) | |
| Fe1 | C9 | C10 | C6 | 59.6(2) | C10 | C6 | C7 | Fe1 | -59.4(2) | |
| Si1 | C1 | C2 | Fe1 | -126.7(2) | C10 | C6 | C7 | C8 | 0.6(4) | |
| Si1 | C1 | C2 | C3 | 173.7(2) | C11 | C2 | C3 | Fe1 | -116.6(3) | |
| Si1 | C1 | C2 | C11 | -9.5(5) | C11 | C2 | C3 | C4 | -176.2(3) | |
| Si1 | C1 | C5 | Fe1 | 127.4(3) | C12 | N1 | C11 | C2 | -167.4(2) | |
| Si1 | C1 | C5 | C4 | -173.5(2) | C13 | N1 | C11 | C2 | 75.3(3) | |
| Si1 | C14 | C15 | C16 | 171.1(2) | C14 | Si1 | O1 | Zn1 | -137.63(14) | |
| Si1 | C14 | C19 | C18 | -172.9(2) | C14 | Si1 | O1 | Zn11 | 57.0(2) | |
| Si1 | C20 | C21 | C22 | -173.4(3) | C14 | Si1 | C1 | Fe1 | -9.9(3) | |
| Si1 | C20 | C25 | C24 | 173.9(3) | C14 | Si1 | C1 | C2 | 81.6(3) | |
| O1 | Si1 | C1 | Fe1 | -131.2(2) | C14 | Si1 | C1 | C5 | -104.8(3) | |
| O1 | Si1 | C1 | C2 | -39.6(3) | C14 | Si1 | C20 | C21 | -23.3(3) | |
| O1 | Si1 | C1 | C5 | 133.9(3) | C14 | Si1 | C20 | C25 | 163.9(2) | |
| O1 | Si1 | C14 | C15 | 27.0(3) | C14 | C15 | C16 | C17 | 2.4(4) | |
| O1 | Si1 | C14 | C19 | -159.7(2) | C15 | C14 | C19 | C18 | 0.7(4) | |
| O1 | Si1 | C20 | C21 | 99.3(3) | C15 | C16 | C17 | C18 | -0.4(4) | |
| O1 | Si1 | C20 | C25 | -73.6(3) | C16 | C17 | C18 | C19 | -1.3(5) | |
| C1 | Si1 | O1 | Zn1 | -15.53(18) | C17 | C18 | C19 | C14 | 1.1(4) | |
| C1 | Si1 | O1 | Zn11 | 179.13(19) | C19 | C14 | C15 | C16 | -2.5(4) | |
| C1 | Si1 | C14 | C15 | -91.5(2) | C20 | Si1 | O1 | Zn11 | -65.1(2) | |
| C1 | Si1 | C14 | C19 | 81.8(3) | C20 | Si1 | O1 | Zn1 | 100.26(15) | |
| C1 | Si1 | C20 | C21 | -145.7(3) | C20 | Si1 | C1 | Fe1 | 111.2(2) | |
| C1 | Si1 | C20 | C25 | 41.5(3) | C20 | Si1 | C1 | C2 | -157.3(3) | |
| C1 | C2 | C3 | Fe1 | 60.1(2) | C20 | Si1 | C1 | C5 | 16.3(3) | |
| C1 | C2 | C3 | C4 | 0.5(4) | C20 | Si1 | C14 | C15 | 149.1(2) | |
| C1 | C2 | C11 | N1 | 91.3(4) | C20 | Si1 | C14 | C19 | -37.6(3) | |
| C2 | C1 | C5 | Fe1 | -58.0(2) | C20 | C21 | C22 | C23 | -0.5(5) | |
| C2 | C1 | C5 | C4 | 1.1(4) | C21 | C20 | C25 | C24 | 0.7(5) | |
| C2 | C3 | C4 | Fe1 | 59.1(2) | C21 | C22 | C23 | C24 | 1.3(6) | |
| C2 | C3 | C4 | C5 | 0.2(4) | C22 | C23 | C24 | C25 | -1.0(6) | |
| C3 | C2 | C11 | N1 | -92.5(4) | C23 | C24 | C25 | C20 | 0.0(5) | |
| C3 | C4 | C5 | Fe1 | 58.9(2) | C25 | C20 | C21 | C22 | -0.4(5) |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| H3 | 1262 | 2453 | 6114 | 23 |
| H4 | 2301 | 2544 | 8361 | 23 |
| H5 | 5030 | 2515 | 9046 | 19 |
| H6 | 7058 | 5580 | 7252 | 29 |
| H7 | 4332 | 5425 | 5873 | 29 |
| H8 | 2831 | 5542 | 7158 | 31 |
| H9 | 4596 | 5727 | 9314 | 37 |
| H10 | 7206 | 5751 | 9379 | 34 |
| H11A | 4511 | 2863 | 5052 | 19 |
| H11B | 2782 | 2885 | 4603 | 19 |
| H12A | 2450 | 410 | 2473 | 30 |
| H12B | 4178 | 1559 | 3320 | 30 |
| H12C | 2649 | 1858 | 2705 | 30 |
| H13A | 606 | 504 | 4435 | 34 |
| H13B | 368 | -320 | 3201 | 34 |
| H13C | 453 | 1095 | 3280 | 34 |
| H15 | 7418 | 3375 | 5341 | 23 |
| H16 | 9141 | 5408 | 5346 | 28 |
| H17 | 10995 | 6932 | 7171 | 32 |
| H18 | 11102 | 6435 | 9010 | 29 |
| H19 | 9293 | 4443 | 9006 | 24 |
| H21 | 9797 | 2563 | 8940 | 30 |
| H22 | 10765 | 1655 | 10488 | 40 |
| H23 | 8976 | 166 | 11072 | 46 |
| H24 | 6200 | -477 | 10054 | 41 |
| H25 | 5229 | 425 | 8488 | 28 |
Experimental
Single crystals of C50H52Cl2Fe2N2O2Si2Zn2 [mo_B0200_0m] were []. A suitable crystal was selected and [] on a Bruker APEX-II CCD diffractometer. The crystal was kept at 100.01 K during data collection. Using Olex2 [1], the structure was solved with the XT [2] structure solution program using Direct Methods and refined with the XL [3] refinement package using Least Squares minimisation.
Crystal structure determination of [mo_B0200_0m]
Crystal Data for C50H52Cl2Fe2N2O2Si2Zn2 (M =1082.45 g/mol): triclinic, space group P-1 (no. 2), a = 9.814(4) Å, b = 11.567(4) Å, c = 12.187(4) Å, α = 94.998(12)°, β = 110.814(11)°, γ = 111.671(12)°, V = 1163.1(7) Å3, Z = 1, T = 100.01 K, μ(MoKα) = 1.839 mm-1, Dcalc = 1.545 g/cm3, 17366 reflections measured (4.792° ≤ 2Θ ≤ 53.998°), 5048 unique (Rint = 0.0557, Rsigma = 0.0591) which were used in all calculations. The final R1 was 0.0396 (I > 2σ(I)) and wR2 was 0.0799 (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:
C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C15(H15),
C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24),
C25(H25)
2.c Idealised Me refined as rotating group:
C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
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.