| Identification code | 3105 |
| Empirical formula | C46H48Br2Fe2N2O4Si2Zn2 |
| Formula weight | 1151.30 |
| Temperature/K | 173 |
| Crystal system | monoclinic |
| Space group | P21/c |
| a/Å | 11.8205(7) |
| b/Å | 10.6777(4) |
| c/Å | 18.3320(6) |
| α/° | 90 |
| β/° | 99.305(4) |
| γ/° | 90 |
| Volume/Å3 | 2283.34(17) |
| Z | 2 |
| ρcalcg/cm3 | 1.675 |
| μ/mm‑1 | 3.508 |
| F(000) | 1160.0 |
| Crystal size/mm3 | 0.2 × 0.1 × 0.05 |
| Radiation | MoKα (λ = 0.71073) |
| 2Θ range for data collection/° | 4.43 to 52 |
| Index ranges | -14 ≤ h ≤ 14, -13 ≤ k ≤ 13, -22 ≤ l ≤ 22 |
| Reflections collected | 40953 |
| Independent reflections | 4482 [Rint = 0.0446, Rsigma = 0.0230] |
| Data/restraints/parameters | 4482/0/277 |
| Goodness-of-fit on F2 | 1.037 |
| Final R indexes [I>=2σ (I)] | R1 = 0.0516, wR2 = 0.1331 |
| Final R indexes [all data] | R1 = 0.0632, wR2 = 0.1424 |
| Largest diff. peak/hole / e Å-3 | 2.89/-0.77 |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| Br1 | 11263.1(6) | 1891.7(5) | 3859.8(3) | 57.1(2) |
| Zn1 | 10317.0(5) | 150.9(5) | 4264.6(3) | 35.88(17) |
| Fe1 | 6520.4(6) | -547.6(6) | 2515.9(3) | 38.3(2) |
| Si1 | 7616.2(12) | 379.7(12) | 4319.8(7) | 35.8(3) |
| O1 | 8943(3) | 371(3) | 4729.2(16) | 36.4(7) |
| O2 | 6965(4) | -878(4) | 4553(2) | 49.1(9) |
| N1 | 10147(3) | -1295(4) | 3503(2) | 39.3(9) |
| C1 | 7621(4) | 384(4) | 3313(2) | 36.6(10) |
| C2 | 8230(4) | -464(4) | 2899(2) | 37.3(10) |
| C3 | 8003(4) | -110(5) | 2139(3) | 41.4(11) |
| C4 | 7278(4) | 946(5) | 2072(3) | 42.7(11) |
| C5 | 7030(4) | 1264(4) | 2789(3) | 38.8(10) |
| C6 | 5813(5) | -2070(5) | 2940(3) | 49.8(13) |
| C7 | 6029(5) | -2343(5) | 2235(3) | 55.0(14) |
| C8 | 5398(6) | -1500(6) | 1743(3) | 61.5(16) |
| C9 | 4799(5) | -700(6) | 2141(4) | 70.1(19) |
| C10 | 5064(5) | -1069(7) | 2900(4) | 64.2(17) |
| C11 | 8907(4) | -1579(4) | 3220(3) | 40.7(11) |
| C12 | 10747(5) | -993(6) | 2871(3) | 53.9(13) |
| C13 | 10670(5) | -2439(5) | 3873(3) | 53.0(13) |
| C14 | 6875(4) | 1791(4) | 4621(2) | 37.9(10) |
| C15 | 5936(5) | 1602(5) | 4970(3) | 48.1(12) |
| C16 | 5401(5) | 2578(6) | 5290(3) | 53.4(13) |
| C17 | 5842(5) | 3764(6) | 5287(3) | 52.6(14) |
| C18 | 6787(4) | 4028(5) | 4934(3) | 44.8(11) |
| C19 | 7259(6) | 5250(5) | 4938(3) | 57.8(15) |
| C20 | 8168(6) | 5488(5) | 4604(4) | 64.2(17) |
| C21 | 8687(5) | 4525(5) | 4242(3) | 54.3(13) |
| C22 | 8253(5) | 3327(5) | 4236(3) | 44.1(11) |
| C23 | 7294(4) | 3036(4) | 4583(2) | 39.2(10) |
| Atom | U11 | U22 | U33 | U23 | U13 | U12 |
|---|---|---|---|---|---|---|
| Br1 | 72.9(4) | 49.2(3) | 49.6(3) | 8.2(2) | 11.2(3) | -11.3(3) |
| Zn1 | 42.7(3) | 36.0(3) | 27.2(3) | -0.6(2) | 0.3(2) | -0.3(2) |
| Fe1 | 41.7(4) | 40.6(4) | 29.7(3) | 0.4(3) | -3.0(3) | -5.2(3) |
| Si1 | 40.1(7) | 36.2(6) | 29.4(6) | -0.4(5) | 0.1(5) | -2.8(5) |
| O1 | 40.9(18) | 39.5(17) | 27.2(14) | 0.4(12) | 0.7(13) | 1.7(14) |
| O2 | 58(2) | 47(2) | 39.4(19) | 4.9(16) | -1.0(17) | -11.1(18) |
| N1 | 44(2) | 41(2) | 30.5(18) | -4.2(16) | -0.6(16) | 5.2(17) |
| C1 | 42(3) | 35(2) | 32(2) | -0.6(18) | -0.8(18) | -2.0(19) |
| C2 | 39(3) | 38(2) | 32(2) | -1.9(18) | -1.0(18) | -4.0(19) |
| C3 | 48(3) | 45(3) | 30(2) | -0.6(19) | 3(2) | -8(2) |
| C4 | 46(3) | 44(3) | 35(2) | 9(2) | -2(2) | -6(2) |
| C5 | 39(2) | 36(2) | 39(2) | 2.0(19) | -1.8(19) | -3.4(19) |
| C6 | 52(3) | 53(3) | 43(3) | 6(2) | 1(2) | -16(3) |
| C7 | 58(3) | 46(3) | 60(3) | -8(3) | 7(3) | -15(3) |
| C8 | 71(4) | 70(4) | 37(3) | 2(3) | -9(3) | -30(3) |
| C9 | 45(3) | 55(4) | 101(5) | 12(4) | -17(3) | -10(3) |
| C10 | 52(3) | 77(4) | 67(4) | -22(3) | 20(3) | -26(3) |
| C11 | 49(3) | 38(2) | 33(2) | -4.2(19) | 0(2) | 1(2) |
| C12 | 56(3) | 68(4) | 39(3) | -12(2) | 8(2) | -1(3) |
| C13 | 59(3) | 44(3) | 52(3) | -7(2) | -4(3) | 12(3) |
| C14 | 39(3) | 44(3) | 30(2) | -0.9(18) | 1.1(18) | 3(2) |
| C15 | 45(3) | 57(3) | 41(3) | 0(2) | 3(2) | -5(2) |
| C16 | 49(3) | 71(4) | 40(3) | -3(3) | 8(2) | 2(3) |
| C17 | 53(3) | 69(4) | 34(2) | -9(2) | 2(2) | 16(3) |
| C18 | 44(3) | 50(3) | 37(2) | -5(2) | -3(2) | 5(2) |
| C19 | 67(4) | 45(3) | 59(3) | -10(3) | 4(3) | 8(3) |
| C20 | 83(5) | 38(3) | 71(4) | -5(3) | 12(3) | -10(3) |
| C21 | 56(3) | 47(3) | 61(3) | 1(3) | 12(3) | -9(3) |
| C22 | 49(3) | 39(3) | 44(3) | 0(2) | 7(2) | 5(2) |
| C23 | 41(3) | 42(3) | 31(2) | 0.3(18) | -3.3(19) | 3(2) |
| Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
|---|---|---|---|---|---|---|
| Br1 | Zn1 | 2.3506(8) | C1 | C2 | 1.446(7) | |
| Zn1 | Zn11 | 2.9305(10) | C1 | C5 | 1.440(6) | |
| Zn1 | O11 | 1.989(3) | C2 | C3 | 1.427(6) | |
| Zn1 | O1 | 1.966(3) | C2 | C11 | 1.500(7) | |
| Zn1 | N1 | 2.069(4) | C3 | C4 | 1.410(7) | |
| Fe1 | C1 | 2.050(4) | C4 | C5 | 1.432(7) | |
| Fe1 | C2 | 2.032(5) | C6 | C7 | 1.388(8) | |
| Fe1 | C3 | 2.039(5) | C6 | C10 | 1.382(9) | |
| Fe1 | C4 | 2.060(5) | C7 | C8 | 1.400(9) | |
| Fe1 | C5 | 2.063(5) | C8 | C9 | 1.390(10) | |
| Fe1 | C6 | 2.038(5) | C9 | C10 | 1.430(9) | |
| Fe1 | C7 | 2.045(5) | C14 | C15 | 1.382(7) | |
| Fe1 | C8 | 2.048(5) | C14 | C23 | 1.424(7) | |
| Fe1 | C9 | 2.046(6) | C15 | C16 | 1.397(8) | |
| Fe1 | C10 | 2.040(6) | C16 | C17 | 1.370(9) | |
| Si1 | O1 | 1.625(3) | C17 | C18 | 1.407(8) | |
| Si1 | O2 | 1.639(4) | C18 | C19 | 1.419(8) | |
| Si1 | C1 | 1.847(5) | C18 | C23 | 1.421(7) | |
| Si1 | C14 | 1.871(5) | C19 | C20 | 1.344(9) | |
| O1 | Zn11 | 1.989(3) | C20 | C21 | 1.416(9) | |
| N1 | C11 | 1.505(6) | C21 | C22 | 1.377(7) | |
| N1 | C12 | 1.489(7) | C22 | C23 | 1.421(7) | |
| N1 | C13 | 1.483(6) |
| Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|
| Br1 | Zn1 | Zn11 | 125.66(3) | Si1 | O1 | Zn1 | 127.13(17) | |
| O11 | Zn1 | Br1 | 110.72(10) | Si1 | O1 | Zn11 | 132.59(19) | |
| O1 | Zn1 | Br1 | 120.72(9) | C11 | N1 | Zn1 | 111.5(3) | |
| O11 | Zn1 | Zn11 | 41.89(10) | C12 | N1 | Zn1 | 110.9(3) | |
| O1 | Zn1 | Zn11 | 42.49(9) | C12 | N1 | C11 | 109.6(4) | |
| O1 | Zn1 | O11 | 84.39(14) | C13 | N1 | Zn1 | 108.5(3) | |
| O11 | Zn1 | N1 | 113.39(14) | C13 | N1 | C11 | 107.6(4) | |
| O1 | Zn1 | N1 | 112.61(15) | C13 | N1 | C12 | 108.6(4) | |
| N1 | Zn1 | Br1 | 112.09(12) | Si1 | C1 | Fe1 | 127.4(3) | |
| N1 | Zn1 | Zn11 | 121.83(12) | C2 | C1 | Fe1 | 68.6(2) | |
| C1 | Fe1 | C4 | 68.86(18) | C2 | C1 | Si1 | 127.2(3) | |
| C1 | Fe1 | C5 | 40.98(17) | C5 | C1 | Fe1 | 70.0(3) | |
| C2 | Fe1 | C1 | 41.51(19) | C5 | C1 | Si1 | 126.1(4) | |
| C2 | Fe1 | C3 | 41.04(18) | C5 | C1 | C2 | 106.7(4) | |
| C2 | Fe1 | C4 | 68.34(19) | C1 | C2 | Fe1 | 69.9(3) | |
| C2 | Fe1 | C5 | 68.87(19) | C1 | C2 | C11 | 124.8(4) | |
| C2 | Fe1 | C6 | 110.5(2) | C3 | C2 | Fe1 | 69.7(3) | |
| C2 | Fe1 | C7 | 110.8(2) | C3 | C2 | C1 | 108.4(4) | |
| C2 | Fe1 | C8 | 139.3(3) | C3 | C2 | C11 | 126.7(4) | |
| C2 | Fe1 | C9 | 177.9(2) | C11 | C2 | Fe1 | 122.6(3) | |
| C2 | Fe1 | C10 | 137.8(2) | C2 | C3 | Fe1 | 69.2(3) | |
| C3 | Fe1 | C1 | 69.48(19) | C4 | C3 | Fe1 | 70.7(3) | |
| C3 | Fe1 | C4 | 40.2(2) | C4 | C3 | C2 | 108.2(4) | |
| C3 | Fe1 | C5 | 68.6(2) | C3 | C4 | Fe1 | 69.1(3) | |
| C3 | Fe1 | C7 | 110.7(2) | C3 | C4 | C5 | 108.7(4) | |
| C3 | Fe1 | C8 | 112.1(2) | C5 | C4 | Fe1 | 69.8(3) | |
| C3 | Fe1 | C9 | 140.1(3) | C1 | C5 | Fe1 | 69.0(3) | |
| C3 | Fe1 | C10 | 177.3(3) | C4 | C5 | Fe1 | 69.5(3) | |
| C4 | Fe1 | C5 | 40.66(19) | C4 | C5 | C1 | 108.0(4) | |
| C6 | Fe1 | C1 | 111.56(19) | C7 | C6 | Fe1 | 70.4(3) | |
| C6 | Fe1 | C3 | 137.7(2) | C10 | C6 | Fe1 | 70.2(3) | |
| C6 | Fe1 | C4 | 177.8(2) | C10 | C6 | C7 | 109.0(5) | |
| C6 | Fe1 | C5 | 141.0(2) | C6 | C7 | Fe1 | 69.8(3) | |
| C6 | Fe1 | C7 | 39.8(2) | C6 | C7 | C8 | 107.7(6) | |
| C6 | Fe1 | C8 | 66.9(2) | C8 | C7 | Fe1 | 70.1(3) | |
| C6 | Fe1 | C9 | 67.5(2) | C7 | C8 | Fe1 | 69.9(3) | |
| C6 | Fe1 | C10 | 39.6(3) | C9 | C8 | Fe1 | 70.1(3) | |
| C7 | Fe1 | C1 | 139.1(2) | C9 | C8 | C7 | 108.8(5) | |
| C7 | Fe1 | C4 | 138.6(2) | C8 | C9 | Fe1 | 70.2(4) | |
| C7 | Fe1 | C5 | 179.2(2) | C8 | C9 | C10 | 106.9(6) | |
| C7 | Fe1 | C8 | 40.0(2) | C10 | C9 | Fe1 | 69.3(3) | |
| C7 | Fe1 | C9 | 67.3(3) | C6 | C10 | Fe1 | 70.1(3) | |
| C8 | Fe1 | C1 | 178.3(2) | C6 | C10 | C9 | 107.6(6) | |
| C8 | Fe1 | C4 | 112.7(2) | C9 | C10 | Fe1 | 69.7(4) | |
| C8 | Fe1 | C5 | 139.9(2) | C2 | C11 | N1 | 113.8(4) | |
| C9 | Fe1 | C1 | 139.4(3) | C15 | C14 | Si1 | 117.9(4) | |
| C9 | Fe1 | C4 | 113.6(2) | C15 | C14 | C23 | 118.1(5) | |
| C9 | Fe1 | C5 | 113.0(2) | C23 | C14 | Si1 | 123.7(4) | |
| C9 | Fe1 | C8 | 39.7(3) | C14 | C15 | C16 | 122.5(5) | |
| C10 | Fe1 | C1 | 111.1(2) | C17 | C16 | C15 | 119.4(5) | |
| C10 | Fe1 | C4 | 142.4(3) | C16 | C17 | C18 | 121.1(5) | |
| C10 | Fe1 | C5 | 113.7(2) | C17 | C18 | C19 | 121.5(5) | |
| C10 | Fe1 | C7 | 67.0(3) | C17 | C18 | C23 | 118.9(5) | |
| C10 | Fe1 | C8 | 67.3(3) | C19 | C18 | C23 | 119.5(5) | |
| C10 | Fe1 | C9 | 41.0(3) | C20 | C19 | C18 | 121.0(5) | |
| O1 | Si1 | O2 | 109.48(19) | C19 | C20 | C21 | 120.9(5) | |
| O1 | Si1 | C1 | 107.6(2) | C22 | C21 | C20 | 119.3(6) | |
| O1 | Si1 | C14 | 109.35(19) | C21 | C22 | C23 | 121.5(5) | |
| O2 | Si1 | C1 | 109.9(2) | C18 | C23 | C14 | 119.9(5) | |
| O2 | Si1 | C14 | 108.7(2) | C18 | C23 | C22 | 117.7(5) | |
| C1 | Si1 | C14 | 111.7(2) | C22 | C23 | C14 | 122.4(4) | |
| Zn1 | O1 | Zn11 | 95.62(14) |
| A | B | C | D | Angle/˚ | A | B | C | D | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|---|---|
| Zn1 | N1 | C11 | C2 | 55.1(4) | C3 | C2 | C11 | N1 | 94.9(5) | |
| Fe1 | C1 | C2 | C3 | 59.3(3) | C3 | C4 | C5 | Fe1 | -58.2(3) | |
| Fe1 | C1 | C2 | C11 | -116.3(5) | C3 | C4 | C5 | C1 | 0.2(5) | |
| Fe1 | C1 | C5 | C4 | -58.8(3) | C5 | C1 | C2 | Fe1 | -59.9(3) | |
| Fe1 | C2 | C3 | C4 | 60.2(3) | C5 | C1 | C2 | C3 | -0.6(5) | |
| Fe1 | C2 | C11 | N1 | -177.2(3) | C5 | C1 | C2 | C11 | -176.2(4) | |
| Fe1 | C3 | C4 | C5 | 58.7(3) | C6 | C7 | C8 | Fe1 | 60.0(4) | |
| Fe1 | C4 | C5 | C1 | 58.5(3) | C6 | C7 | C8 | C9 | 0.4(7) | |
| Fe1 | C6 | C7 | C8 | -60.1(4) | C7 | C6 | C10 | Fe1 | -59.9(4) | |
| Fe1 | C6 | C10 | C9 | 59.9(4) | C7 | C6 | C10 | C9 | 0.0(6) | |
| Fe1 | C7 | C8 | C9 | -59.5(4) | C7 | C8 | C9 | Fe1 | 59.4(4) | |
| Fe1 | C8 | C9 | C10 | -59.8(4) | C7 | C8 | C9 | C10 | -0.4(7) | |
| Fe1 | C9 | C10 | C6 | -60.2(4) | C8 | C9 | C10 | Fe1 | 60.5(4) | |
| Si1 | C1 | C2 | Fe1 | 121.4(4) | C8 | C9 | C10 | C6 | 0.3(6) | |
| Si1 | C1 | C2 | C3 | -179.2(4) | C10 | C6 | C7 | Fe1 | 59.8(4) | |
| Si1 | C1 | C2 | C11 | 5.1(7) | C10 | C6 | C7 | C8 | -0.3(6) | |
| Si1 | C1 | C5 | Fe1 | -122.3(4) | C11 | C2 | C3 | Fe1 | 116.1(5) | |
| Si1 | C1 | C5 | C4 | 178.9(4) | C11 | C2 | C3 | C4 | 176.3(5) | |
| Si1 | C14 | C15 | C16 | 172.6(4) | C12 | N1 | C11 | C2 | -68.2(5) | |
| Si1 | C14 | C23 | C18 | -169.6(3) | C13 | N1 | C11 | C2 | 173.9(4) | |
| Si1 | C14 | C23 | C22 | 7.0(6) | C14 | Si1 | O1 | Zn11 | 80.4(3) | |
| O1 | Si1 | C1 | Fe1 | 141.9(3) | C14 | Si1 | O1 | Zn1 | -130.0(2) | |
| O1 | Si1 | C1 | C2 | 51.7(5) | C14 | Si1 | C1 | Fe1 | -98.0(3) | |
| O1 | Si1 | C1 | C5 | -126.7(4) | C14 | Si1 | C1 | C2 | 171.8(4) | |
| O1 | Si1 | C14 | C15 | -120.0(4) | C14 | Si1 | C1 | C5 | -6.7(5) | |
| O1 | Si1 | C14 | C23 | 53.0(4) | C14 | C15 | C16 | C17 | -2.6(8) | |
| O2 | Si1 | O1 | Zn1 | 111.0(2) | C15 | C14 | C23 | C18 | 3.4(7) | |
| O2 | Si1 | O1 | Zn11 | -38.6(3) | C15 | C14 | C23 | C22 | -180.0(4) | |
| O2 | Si1 | C1 | Fe1 | 22.7(4) | C15 | C16 | C17 | C18 | 3.4(8) | |
| O2 | Si1 | C1 | C2 | -67.4(5) | C16 | C17 | C18 | C19 | -179.1(5) | |
| O2 | Si1 | C1 | C5 | 114.1(4) | C16 | C17 | C18 | C23 | -0.7(7) | |
| O2 | Si1 | C14 | C15 | -0.5(4) | C17 | C18 | C19 | C20 | 179.5(6) | |
| O2 | Si1 | C14 | C23 | 172.4(4) | C17 | C18 | C23 | C14 | -2.7(7) | |
| C1 | Si1 | O1 | Zn11 | -158.0(2) | C17 | C18 | C23 | C22 | -179.5(4) | |
| C1 | Si1 | O1 | Zn1 | -8.4(3) | C18 | C19 | C20 | C21 | -0.4(10) | |
| C1 | Si1 | C14 | C15 | 120.9(4) | C19 | C18 | C23 | C14 | 175.7(5) | |
| C1 | Si1 | C14 | C23 | -66.1(4) | C19 | C18 | C23 | C22 | -1.1(7) | |
| C1 | C2 | C3 | Fe1 | -59.5(3) | C19 | C20 | C21 | C22 | -0.3(10) | |
| C1 | C2 | C3 | C4 | 0.7(5) | C20 | C21 | C22 | C23 | 0.2(9) | |
| C1 | C2 | C11 | N1 | -90.2(6) | C21 | C22 | C23 | C14 | -176.2(5) | |
| C2 | C1 | C5 | Fe1 | 59.0(3) | C21 | C22 | C23 | C18 | 0.4(7) | |
| C2 | C1 | C5 | C4 | 0.2(5) | C23 | C14 | C15 | C16 | -0.8(7) | |
| C2 | C3 | C4 | Fe1 | -59.3(3) | C23 | C18 | C19 | C20 | 1.1(8) | |
| C2 | C3 | C4 | C5 | -0.6(6) |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| H2 | 7180(70) | -1190(70) | 4900(40) | 90(30) |
| H3 | 8290 | -517 | 1746 | 50 |
| H4 | 6999 | 1377 | 1626 | 51 |
| H5 | 6560 | 1936 | 2900 | 47 |
| H6 | 6129 | -2501 | 3379 | 60 |
| H7 | 6517 | -2987 | 2108 | 66 |
| H8 | 5382 | -1479 | 1224 | 74 |
| H9 | 4308 | -34 | 1947 | 84 |
| H10 | 4778 | -694 | 3303 | 77 |
| H11A | 8865 | -2237 | 2836 | 49 |
| H11B | 8550 | -1917 | 3631 | 49 |
| H12A | 10411 | -236 | 2621 | 81 |
| H12B | 10663 | -1694 | 2521 | 81 |
| H12C | 11562 | -850 | 3054 | 81 |
| H13A | 11495 | -2308 | 4024 | 80 |
| H13B | 10542 | -3148 | 3531 | 80 |
| H13C | 10317 | -2616 | 4311 | 80 |
| H15 | 5644 | 777 | 4993 | 58 |
| H16 | 4738 | 2421 | 5507 | 64 |
| H17 | 5503 | 4420 | 5528 | 63 |
| H19 | 6928 | 5909 | 5180 | 69 |
| H20 | 8467 | 6315 | 4610 | 77 |
| H21 | 9327 | 4704 | 4006 | 65 |
| H22 | 8604 | 2681 | 3995 | 53 |
Experimental
Single crystals of C46H48Br2Fe2N2O4Si2Zn2 [3105] were []. A suitable crystal was selected and [] on a Xcalibur, Sapphire3 diffractometer. The crystal was kept at 173 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 [3105]
Crystal Data for C46H48Br2Fe2N2O4Si2Zn2 (M =1151.30 g/mol): monoclinic, space group P21/c (no. 14), a = 11.8205(7) Å, b = 10.6777(4) Å, c = 18.3320(6) Å, β = 99.305(4)°, V = 2283.34(17) Å3, Z = 2, T = 173 K, μ(MoKα) = 3.508 mm-1, Dcalc = 1.675 g/cm3, 40953 reflections measured (4.43° ≤ 2Θ ≤ 52°), 4482 unique (Rint = 0.0446, Rsigma = 0.0230) which were used in all calculations. The final R1 was 0.0516 (I > 2σ(I)) and wR2 was 0.1424 (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), C19(H19), C20(H20), C21(H21), C22(H22)
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.