| Identification code | mo_B0201_0m |
| Empirical formula | C50H52Br2Fe2N2O2Si2Zn2 |
| Formula weight | 1171.37 |
| Temperature/K | 100.0 |
| Crystal system | triclinic |
| Space group | P-1 |
| a/Å | 9.9882(18) |
| b/Å | 11.630(2) |
| c/Å | 12.246(2) |
| α/° | 95.148(7) |
| β/° | 111.187(6) |
| γ/° | 111.106(7) |
| Volume/Å3 | 1197.2(4) |
| Z | 1 |
| ρcalcg/cm3 | 1.625 |
| μ/mm‑1 | 3.344 |
| F(000) | 592.0 |
| Crystal size/mm3 | 0.198 × 0.105 × 0.099 |
| Radiation | MoKα (λ = 0.71073) |
| 2Θ range for data collection/° | 5.316 to 51.998 |
| Index ranges | -12 ≤ h ≤ 12, -14 ≤ k ≤ 14, -15 ≤ l ≤ 14 |
| Reflections collected | 21139 |
| Independent reflections | 4681 [Rint = 0.0439, Rsigma = 0.0335] |
| Data/restraints/parameters | 4681/0/282 |
| Goodness-of-fit on F2 | 1.076 |
| Final R indexes [I>=2σ (I)] | R1 = 0.0513, wR2 = 0.1434 |
| Final R indexes [all data] | R1 = 0.0613, wR2 = 0.1508 |
| Largest diff. peak/hole / e Å-3 | 1.93/-0.72 |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| Br1 | 2217.1(6) | -1252.3(5) | 6058.7(5) | 30.82(18) |
| Zn1 | 3537.7(6) | -91.2(5) | 5020.5(5) | 20.91(17) |
| Fe1 | 4415.3(9) | 4024.7(7) | 7535.9(7) | 24.2(2) |
| Si1 | 6530.4(16) | 2167.5(13) | 7190.2(12) | 21.6(3) |
| O1 | 5842(4) | 1070(3) | 5960(3) | 21.5(7) |
| N1 | 2644(5) | 1098(4) | 4130(4) | 21.2(8) |
| C1 | 4772(6) | 2389(5) | 7236(5) | 23.1(10) |
| C2 | 3477(6) | 2399(5) | 6218(5) | 23.9(10) |
| C3 | 2309(6) | 2463(5) | 6613(5) | 26.4(11) |
| C4 | 2892(6) | 2526(5) | 7868(5) | 28.3(11) |
| C5 | 4393(6) | 2488(5) | 8246(5) | 25.2(10) |
| C6 | 6208(7) | 5580(5) | 7495(6) | 34.9(13) |
| C7 | 4708(7) | 5508(5) | 6734(6) | 34.7(13) |
| C8 | 3873(7) | 5572(5) | 7433(6) | 36.2(13) |
| C9 | 4869(8) | 5679(5) | 8647(6) | 39.8(14) |
| C10 | 6303(7) | 5680(5) | 8690(6) | 37.6(14) |
| C11 | 3395(6) | 2394(5) | 4968(5) | 24.6(10) |
| C12 | 2997(6) | 1230(5) | 3060(5) | 26.9(11) |
| C13 | 934(6) | 560(6) | 3744(5) | 32.4(12) |
| C14 | 8086(6) | 3677(5) | 7182(5) | 24.6(10) |
| C15 | 9184(7) | 4594(5) | 8269(5) | 29.3(11) |
| C16 | 10261(7) | 5771(5) | 8273(6) | 33.7(12) |
| C17 | 10227(7) | 6054(6) | 7199(6) | 34.8(13) |
| C18 | 9117(7) | 5155(6) | 6103(6) | 33.4(12) |
| C19 | 8077(6) | 3975(5) | 6098(5) | 27.3(11) |
| C20 | 7414(7) | 1618(5) | 8556(5) | 27.9(11) |
| C21 | 9049(7) | 1948(5) | 9145(5) | 34.1(13) |
| C22 | 9655(8) | 1429(6) | 10082(6) | 44.8(16) |
| C23 | 8650(9) | 575(7) | 10459(6) | 49.1(18) |
| C24 | 7040(9) | 220(7) | 9902(6) | 45.3(16) |
| C25 | 6422(7) | 731(6) | 8951(5) | 32.7(12) |
| Atom | U11 | U22 | U33 | U23 | U13 | U12 |
|---|---|---|---|---|---|---|
| Br1 | 31.4(3) | 31.6(3) | 36.9(3) | 12.4(2) | 21.3(2) | 13.6(2) |
| Zn1 | 18.9(3) | 21.4(3) | 20.6(3) | 2.8(2) | 7.7(2) | 8.0(2) |
| Fe1 | 25.4(4) | 22.8(4) | 23.8(4) | 2.8(3) | 10.2(3) | 10.5(3) |
| Si1 | 20.6(6) | 22.6(7) | 18.8(7) | 3.0(5) | 6.6(5) | 8.3(5) |
| O1 | 19.3(16) | 23.7(17) | 20.6(17) | 2.3(13) | 8.5(13) | 8.9(14) |
| N1 | 22(2) | 20(2) | 17(2) | 0.5(16) | 6.4(16) | 6.7(16) |
| C1 | 29(3) | 18(2) | 21(2) | 3.5(19) | 11(2) | 8(2) |
| C2 | 23(2) | 18(2) | 25(3) | -1.7(19) | 7(2) | 6.2(19) |
| C3 | 20(2) | 21(2) | 30(3) | -2(2) | 8(2) | 5(2) |
| C4 | 28(3) | 26(3) | 34(3) | 3(2) | 19(2) | 10(2) |
| C5 | 29(3) | 21(2) | 23(3) | 2(2) | 12(2) | 8(2) |
| C6 | 35(3) | 21(3) | 52(4) | 8(2) | 23(3) | 10(2) |
| C7 | 44(3) | 24(3) | 38(3) | 10(2) | 18(3) | 15(2) |
| C8 | 34(3) | 26(3) | 51(4) | 6(3) | 18(3) | 17(2) |
| C9 | 57(4) | 25(3) | 39(3) | -1(2) | 25(3) | 17(3) |
| C10 | 39(3) | 19(3) | 37(3) | 0(2) | 6(3) | 7(2) |
| C11 | 24(2) | 21(2) | 26(3) | 5(2) | 9(2) | 9(2) |
| C12 | 29(3) | 30(3) | 21(3) | 6(2) | 9(2) | 13(2) |
| C13 | 24(3) | 40(3) | 31(3) | 9(2) | 7(2) | 15(2) |
| C14 | 17(2) | 26(3) | 31(3) | 5(2) | 10(2) | 10(2) |
| C15 | 33(3) | 25(3) | 28(3) | 3(2) | 13(2) | 11(2) |
| C16 | 29(3) | 24(3) | 36(3) | -2(2) | 9(2) | 6(2) |
| C17 | 33(3) | 31(3) | 47(4) | 12(3) | 23(3) | 14(2) |
| C18 | 37(3) | 37(3) | 35(3) | 13(2) | 21(3) | 17(3) |
| C19 | 27(3) | 29(3) | 29(3) | 7(2) | 13(2) | 14(2) |
| C20 | 34(3) | 24(3) | 21(3) | 1(2) | 6(2) | 14(2) |
| C21 | 35(3) | 26(3) | 30(3) | -1(2) | 5(2) | 11(2) |
| C22 | 44(4) | 40(3) | 35(3) | 0(3) | -4(3) | 25(3) |
| C23 | 69(5) | 52(4) | 28(3) | 11(3) | 7(3) | 41(4) |
| C24 | 67(5) | 51(4) | 43(4) | 25(3) | 33(3) | 39(4) |
| C25 | 39(3) | 39(3) | 29(3) | 11(2) | 17(2) | 23(3) |
| Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
|---|---|---|---|---|---|---|
| Br1 | Zn1 | 2.3275(8) | C1 | C2 | 1.440(7) | |
| Zn1 | Zn11 | 2.8709(12) | C1 | C5 | 1.424(7) | |
| Zn1 | O1 | 2.003(3) | C2 | C3 | 1.437(7) | |
| Zn1 | O11 | 1.980(3) | C2 | C11 | 1.502(7) | |
| Zn1 | N1 | 2.087(4) | C3 | C4 | 1.417(8) | |
| Fe1 | C1 | 2.082(5) | C4 | C5 | 1.420(7) | |
| Fe1 | C2 | 2.035(5) | C6 | C7 | 1.417(9) | |
| Fe1 | C3 | 2.040(5) | C6 | C10 | 1.423(9) | |
| Fe1 | C4 | 2.045(5) | C7 | C8 | 1.408(9) | |
| Fe1 | C5 | 2.053(5) | C8 | C9 | 1.423(9) | |
| Fe1 | C6 | 2.057(6) | C9 | C10 | 1.414(9) | |
| Fe1 | C7 | 2.043(6) | C14 | C15 | 1.400(7) | |
| Fe1 | C8 | 2.060(6) | C14 | C19 | 1.400(8) | |
| Fe1 | C9 | 2.053(6) | C15 | C16 | 1.402(8) | |
| Fe1 | C10 | 2.057(6) | C16 | C17 | 1.375(9) | |
| Si1 | O1 | 1.627(4) | C17 | C18 | 1.401(9) | |
| Si1 | C1 | 1.884(5) | C18 | C19 | 1.389(8) | |
| Si1 | C14 | 1.883(5) | C20 | C21 | 1.408(8) | |
| Si1 | C20 | 1.875(6) | C20 | C25 | 1.407(8) | |
| O1 | Zn11 | 1.980(3) | C21 | C22 | 1.389(9) | |
| N1 | C11 | 1.496(6) | C22 | C23 | 1.381(11) | |
| N1 | C12 | 1.483(7) | C23 | C24 | 1.379(10) | |
| N1 | C13 | 1.458(6) | C24 | C25 | 1.399(9) |
| Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|
| Br1 | Zn1 | Zn11 | 127.62(4) | Si1 | O1 | Zn1 | 123.42(19) | |
| O1 | Zn1 | Br1 | 117.58(10) | Si1 | O1 | Zn11 | 143.4(2) | |
| O11 | Zn1 | Br1 | 114.62(10) | C11 | N1 | Zn1 | 109.7(3) | |
| O11 | Zn1 | Zn11 | 44.20(10) | C12 | N1 | Zn1 | 110.7(3) | |
| O1 | Zn1 | Zn11 | 43.58(10) | C12 | N1 | C11 | 108.2(4) | |
| O11 | Zn1 | O1 | 87.77(14) | C13 | N1 | Zn1 | 109.2(3) | |
| O1 | Zn1 | N1 | 102.26(15) | C13 | N1 | C11 | 109.5(4) | |
| O11 | Zn1 | N1 | 112.75(15) | C13 | N1 | C12 | 109.5(4) | |
| N1 | Zn1 | Br1 | 117.62(12) | Si1 | C1 | Fe1 | 131.4(3) | |
| N1 | Zn1 | Zn11 | 114.51(12) | C2 | C1 | Fe1 | 67.8(3) | |
| C2 | Fe1 | C1 | 40.9(2) | C2 | C1 | Si1 | 126.0(4) | |
| C2 | Fe1 | C3 | 41.3(2) | C5 | C1 | Fe1 | 68.7(3) | |
| C2 | Fe1 | C4 | 68.8(2) | C5 | C1 | Si1 | 127.5(4) | |
| C2 | Fe1 | C5 | 68.2(2) | C5 | C1 | C2 | 106.3(5) | |
| C2 | Fe1 | C6 | 117.1(2) | C1 | C2 | Fe1 | 71.3(3) | |
| C2 | Fe1 | C7 | 107.5(2) | C1 | C2 | C11 | 125.6(5) | |
| C2 | Fe1 | C8 | 127.9(2) | C3 | C2 | Fe1 | 69.5(3) | |
| C2 | Fe1 | C9 | 166.7(2) | C3 | C2 | C1 | 108.4(5) | |
| C2 | Fe1 | C10 | 150.9(2) | C3 | C2 | C11 | 125.9(5) | |
| C3 | Fe1 | C1 | 69.0(2) | C11 | C2 | Fe1 | 123.2(4) | |
| C3 | Fe1 | C4 | 40.6(2) | C2 | C3 | Fe1 | 69.2(3) | |
| C3 | Fe1 | C5 | 68.2(2) | C4 | C3 | Fe1 | 69.9(3) | |
| C3 | Fe1 | C6 | 148.7(2) | C4 | C3 | C2 | 107.7(5) | |
| C3 | Fe1 | C7 | 114.9(2) | C3 | C4 | Fe1 | 69.5(3) | |
| C3 | Fe1 | C8 | 105.6(2) | C3 | C4 | C5 | 108.0(5) | |
| C3 | Fe1 | C9 | 128.3(2) | C5 | C4 | Fe1 | 70.0(3) | |
| C3 | Fe1 | C10 | 167.6(2) | C1 | C5 | Fe1 | 71.0(3) | |
| C4 | Fe1 | C1 | 68.5(2) | C4 | C5 | Fe1 | 69.5(3) | |
| C4 | Fe1 | C5 | 40.5(2) | C4 | C5 | C1 | 109.5(5) | |
| C4 | Fe1 | C6 | 170.4(3) | C7 | C6 | Fe1 | 69.3(3) | |
| C4 | Fe1 | C8 | 115.2(2) | C7 | C6 | C10 | 107.4(5) | |
| C4 | Fe1 | C9 | 108.4(2) | C10 | C6 | Fe1 | 69.8(3) | |
| C4 | Fe1 | C10 | 131.0(2) | C6 | C7 | Fe1 | 70.3(3) | |
| C5 | Fe1 | C1 | 40.3(2) | C8 | C7 | Fe1 | 70.5(3) | |
| C5 | Fe1 | C6 | 132.6(2) | C8 | C7 | C6 | 109.2(6) | |
| C5 | Fe1 | C8 | 149.4(2) | C7 | C8 | Fe1 | 69.3(3) | |
| C5 | Fe1 | C9 | 118.7(2) | C7 | C8 | C9 | 106.9(5) | |
| C5 | Fe1 | C10 | 111.2(2) | C9 | C8 | Fe1 | 69.5(3) | |
| C6 | Fe1 | C1 | 110.4(2) | C8 | C9 | Fe1 | 70.0(3) | |
| C6 | Fe1 | C8 | 68.0(2) | C10 | C9 | Fe1 | 70.0(3) | |
| C6 | Fe1 | C10 | 40.5(3) | C10 | C9 | C8 | 108.8(5) | |
| C7 | Fe1 | C1 | 130.9(2) | C6 | C10 | Fe1 | 69.8(3) | |
| C7 | Fe1 | C4 | 147.4(2) | C9 | C10 | Fe1 | 69.7(3) | |
| C7 | Fe1 | C5 | 170.2(2) | C9 | C10 | C6 | 107.6(5) | |
| C7 | Fe1 | C6 | 40.4(2) | N1 | C11 | C2 | 114.8(4) | |
| C7 | Fe1 | C8 | 40.1(2) | C15 | C14 | Si1 | 120.1(4) | |
| C7 | Fe1 | C9 | 67.5(3) | C19 | C14 | Si1 | 121.4(4) | |
| C7 | Fe1 | C10 | 67.9(3) | C19 | C14 | C15 | 118.2(5) | |
| C8 | Fe1 | C1 | 167.6(2) | C14 | C15 | C16 | 120.9(5) | |
| C9 | Fe1 | C1 | 151.4(2) | C17 | C16 | C15 | 120.2(5) | |
| C9 | Fe1 | C6 | 67.7(3) | C16 | C17 | C18 | 119.5(5) | |
| C9 | Fe1 | C8 | 40.5(3) | C19 | C18 | C17 | 120.4(5) | |
| C9 | Fe1 | C10 | 40.2(3) | C18 | C19 | C14 | 120.7(5) | |
| C10 | Fe1 | C1 | 119.2(2) | C21 | C20 | Si1 | 122.6(4) | |
| C10 | Fe1 | C8 | 68.2(2) | C25 | C20 | Si1 | 120.0(4) | |
| O1 | Si1 | C1 | 106.1(2) | C25 | C20 | C21 | 117.0(5) | |
| O1 | Si1 | C14 | 110.4(2) | C22 | C21 | C20 | 121.4(6) | |
| O1 | Si1 | C20 | 110.4(2) | C23 | C22 | C21 | 120.1(6) | |
| C14 | Si1 | C1 | 112.5(2) | C24 | C23 | C22 | 120.3(6) | |
| C20 | Si1 | C1 | 108.1(2) | C23 | C24 | C25 | 119.8(6) | |
| C20 | Si1 | C14 | 109.3(2) | C24 | C25 | C20 | 121.3(6) | |
| Zn11 | O1 | Zn1 | 92.23(14) |
| A | B | C | D | Angle/˚ | A | B | C | D | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|---|---|
| Zn1 | N1 | C11 | C2 | -45.5(5) | C3 | C4 | C5 | C1 | -0.5(6) | |
| Fe1 | C1 | C2 | C3 | -59.9(3) | C5 | C1 | C2 | Fe1 | 58.1(3) | |
| Fe1 | C1 | C2 | C11 | 117.9(5) | C5 | C1 | C2 | C3 | -1.8(5) | |
| Fe1 | C1 | C5 | C4 | 58.9(4) | C5 | C1 | C2 | C11 | 176.0(5) | |
| Fe1 | C2 | C3 | C4 | -59.5(4) | C6 | C7 | C8 | Fe1 | -59.9(4) | |
| Fe1 | C2 | C11 | N1 | -179.3(3) | C6 | C7 | C8 | C9 | -0.3(6) | |
| Fe1 | C3 | C4 | C5 | -59.6(4) | C7 | C6 | C10 | Fe1 | 59.3(4) | |
| Fe1 | C4 | C5 | C1 | -59.9(4) | C7 | C6 | C10 | C9 | -0.5(6) | |
| Fe1 | C6 | C7 | C8 | 60.0(4) | C7 | C8 | C9 | Fe1 | -59.5(4) | |
| Fe1 | C6 | C10 | C9 | -59.7(4) | C7 | C8 | C9 | C10 | 0.0(6) | |
| Fe1 | C7 | C8 | C9 | 59.6(4) | C8 | C9 | C10 | Fe1 | -59.4(4) | |
| Fe1 | C8 | C9 | C10 | 59.4(4) | C8 | C9 | C10 | C6 | 0.3(6) | |
| Fe1 | C9 | C10 | C6 | 59.7(4) | C10 | C6 | C7 | Fe1 | -59.6(4) | |
| Si1 | C1 | C2 | Fe1 | -125.9(4) | C10 | C6 | C7 | C8 | 0.5(6) | |
| Si1 | C1 | C2 | C3 | 174.2(4) | C11 | C2 | C3 | Fe1 | -116.8(5) | |
| Si1 | C1 | C2 | C11 | -8.0(7) | C11 | C2 | C3 | C4 | -176.3(5) | |
| Si1 | C1 | C5 | Fe1 | 126.6(4) | C12 | N1 | C11 | C2 | -166.4(4) | |
| Si1 | C1 | C5 | C4 | -174.5(4) | C13 | N1 | C11 | C2 | 74.4(5) | |
| Si1 | C14 | C15 | C16 | -174.4(4) | C14 | Si1 | O1 | Zn1 | -137.7(2) | |
| Si1 | C14 | C19 | C18 | 172.5(4) | C14 | Si1 | O1 | Zn11 | 57.2(4) | |
| Si1 | C20 | C21 | C22 | -173.7(5) | C14 | Si1 | C1 | Fe1 | -10.5(4) | |
| Si1 | C20 | C25 | C24 | 174.4(5) | C14 | Si1 | C1 | C2 | 80.5(5) | |
| O1 | Si1 | C1 | Fe1 | -131.3(3) | C14 | Si1 | C1 | C5 | -104.4(5) | |
| O1 | Si1 | C1 | C2 | -40.3(5) | C14 | Si1 | C20 | C21 | -24.6(5) | |
| O1 | Si1 | C1 | C5 | 134.8(4) | C14 | Si1 | C20 | C25 | 162.6(4) | |
| O1 | Si1 | C14 | C15 | -159.5(4) | C14 | C15 | C16 | C17 | 1.6(8) | |
| O1 | Si1 | C14 | C19 | 27.2(5) | C15 | C14 | C19 | C18 | -0.8(8) | |
| O1 | Si1 | C20 | C21 | 97.0(5) | C15 | C16 | C17 | C18 | -0.5(9) | |
| O1 | Si1 | C20 | C25 | -75.8(5) | C16 | C17 | C18 | C19 | -1.2(8) | |
| C1 | Si1 | O1 | Zn1 | -15.5(3) | C17 | C18 | C19 | C14 | 1.9(8) | |
| C1 | Si1 | O1 | Zn11 | 179.3(3) | C19 | C14 | C15 | C16 | -0.9(8) | |
| C1 | Si1 | C14 | C15 | 82.1(5) | C20 | Si1 | O1 | Zn11 | -63.8(4) | |
| C1 | Si1 | C14 | C19 | -91.1(4) | C20 | Si1 | O1 | Zn1 | 101.4(3) | |
| C1 | Si1 | C20 | C21 | -147.4(4) | C20 | Si1 | C1 | Fe1 | 110.3(4) | |
| C1 | Si1 | C20 | C25 | 39.8(5) | C20 | Si1 | C1 | C2 | -158.7(4) | |
| C1 | C2 | C3 | Fe1 | 61.0(3) | C20 | Si1 | C1 | C5 | 16.4(5) | |
| C1 | C2 | C3 | C4 | 1.5(6) | C20 | Si1 | C14 | C15 | -38.0(5) | |
| C1 | C2 | C11 | N1 | 90.8(6) | C20 | Si1 | C14 | C19 | 148.8(4) | |
| C2 | C1 | C5 | Fe1 | -57.5(3) | C20 | C21 | C22 | C23 | -0.3(9) | |
| C2 | C1 | C5 | C4 | 1.4(6) | C21 | C20 | C25 | C24 | 1.2(8) | |
| C2 | C3 | C4 | Fe1 | 59.1(3) | C21 | C22 | C23 | C24 | 0.7(10) | |
| C2 | C3 | C4 | C5 | -0.6(6) | C22 | C23 | C24 | C25 | -0.1(10) | |
| C3 | C2 | C11 | N1 | -91.8(6) | C23 | C24 | C25 | C20 | -0.8(10) | |
| C3 | C4 | C5 | Fe1 | 59.3(4) | C25 | C20 | C21 | C22 | -0.7(8) |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| H3 | 1324 | 2464 | 6121 | 32 |
| H4 | 2369 | 2584 | 8369 | 34 |
| H5 | 5045 | 2524 | 9049 | 30 |
| H6 | 7005 | 5563 | 7252 | 42 |
| H7 | 4326 | 5429 | 5886 | 42 |
| H8 | 2841 | 5549 | 7148 | 43 |
| H9 | 4612 | 5740 | 9319 | 48 |
| H10 | 7172 | 5737 | 9389 | 45 |
| H11A | 2791 | 2881 | 4605 | 30 |
| H11B | 4483 | 2843 | 5036 | 30 |
| H12A | 2466 | 397 | 2479 | 40 |
| H12B | 4144 | 1558 | 3315 | 40 |
| H12C | 2615 | 1824 | 2678 | 40 |
| H13A | 696 | 405 | 4441 | 49 |
| H13B | 432 | -245 | 3127 | 49 |
| H13C | 524 | 1160 | 3404 | 49 |
| H15 | 9199 | 4417 | 9015 | 35 |
| H16 | 11017 | 6374 | 9019 | 40 |
| H17 | 10950 | 6854 | 7201 | 42 |
| H18 | 9075 | 5353 | 5359 | 40 |
| H19 | 7351 | 3363 | 5350 | 33 |
| H21 | 9754 | 2537 | 8896 | 41 |
| H22 | 10762 | 1663 | 10464 | 54 |
| H23 | 9071 | 230 | 11106 | 59 |
| H24 | 6352 | -369 | 10162 | 54 |
| H25 | 5310 | 474 | 8564 | 39 |
Experimental
Single crystals of C50H52Br2Fe2N2O2Si2Zn2 [mo_B0201_0m] were []. A suitable crystal was selected and [] on a Bruker APEX-II CCD diffractometer. The crystal was kept at 100.0 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_B0201_0m]
Crystal Data for C50H52Br2Fe2N2O2Si2Zn2 (M =1171.37 g/mol): triclinic, space group P-1 (no. 2), a = 9.9882(18) Å, b = 11.630(2) Å, c = 12.246(2) Å, α = 95.148(7)°, β = 111.187(6)°, γ = 111.106(7)°, V = 1197.2(4) Å3, Z = 1, T = 100.0 K, μ(MoKα) = 3.344 mm-1, Dcalc = 1.625 g/cm3, 21139 reflections measured (5.316° ≤ 2Θ ≤ 51.998°), 4681 unique (Rint = 0.0439, Rsigma = 0.0335) which were used in all calculations. The final R1 was 0.0513 (I > 2σ(I)) and wR2 was 0.1508 (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.