Identification code | mo_B0483_0m |
Empirical formula | C26H58Li4N2O6 |
Formula weight | 522.50 |
Temperature/K | 100.0 |
Crystal system | orthorhombic |
Space group | Pbca |
a/Å | 16.8564(9) |
b/Å | 19.0045(15) |
c/Å | 20.4178(12) |
α/° | 90 |
β/° | 90 |
γ/° | 90 |
Volume/Å3 | 6540.8(7) |
Z | 8 |
ρcalcg/cm3 | 1.061 |
μ/mm‑1 | 0.071 |
F(000) | 2304.0 |
Crystal size/mm3 | 0.49 × 0.16 × 0.15 |
Radiation | MoKα (λ = 0.71073) |
2Θ range for data collection/° | 4.664 to 54 |
Index ranges | -19 ≤ h ≤ 21, -20 ≤ k ≤ 24, -25 ≤ l ≤ 26 |
Reflections collected | 53100 |
Independent reflections | 7136 [Rint = 0.0439, Rsigma = 0.0273] |
Data/restraints/parameters | 7136/0/386 |
Goodness-of-fit on F2 | 1.026 |
Final R indexes [I>=2σ (I)] | R1 = 0.0390, wR2 = 0.0913 |
Final R indexes [all data] | R1 = 0.0587, wR2 = 0.1020 |
Largest diff. peak/hole / e Å-3 | 0.30/-0.19 |
Atom | x | y | z | U(eq) |
---|---|---|---|---|
O6 | 3454.0(5) | 6999.5(4) | 6239.1(4) | 16.32(19) |
O3 | 3660.3(5) | 5703.0(4) | 7003.6(4) | 16.47(18) |
O1 | 5459.5(5) | 4975.5(5) | 6983.8(4) | 22.6(2) |
O5 | 2665.3(5) | 7124.6(5) | 4363.0(4) | 22.8(2) |
O4 | 4563.3(5) | 7077.3(5) | 4910.3(4) | 22.4(2) |
O2 | 4936.7(5) | 5503.8(5) | 8695.9(5) | 27.0(2) |
N2 | 3380.4(6) | 8029.4(5) | 5246.1(5) | 17.2(2) |
N1 | 4202.8(7) | 4583.1(6) | 7803.6(5) | 22.1(2) |
C8 | 3099.5(7) | 5341.5(7) | 7385.0(6) | 17.8(3) |
C18 | 2956.8(7) | 7579.6(6) | 6345.1(6) | 17.3(3) |
C24 | 3227.1(7) | 5645.9(7) | 5171.1(6) | 17.8(3) |
C17 | 3272.0(8) | 8205.7(7) | 5942.9(6) | 19.9(3) |
C11 | 4151.3(7) | 8261.8(7) | 4991.8(6) | 21.4(3) |
C26 | 3678.6(8) | 4955.9(7) | 5284.3(7) | 22.4(3) |
C21 | 5164.8(7) | 6737.7(7) | 7484.7(6) | 19.4(3) |
C7 | 3404.5(8) | 4589.9(7) | 7507.6(6) | 22.2(3) |
C14 | 2724.3(8) | 8274.5(7) | 4830.6(6) | 22.5(3) |
C25 | 2371.0(8) | 5448.7(7) | 4993.0(6) | 22.5(3) |
C12 | 4795.9(8) | 7743.7(7) | 5167.3(7) | 24.2(3) |
C15 | 2682.7(8) | 7855.8(7) | 4203.2(6) | 23.9(3) |
C2 | 5046.1(9) | 4335.9(7) | 6847.4(7) | 25.7(3) |
C10 | 2956.6(8) | 5741.7(7) | 8026.6(6) | 23.0(3) |
C9 | 2307.7(8) | 5278.6(8) | 7021.0(7) | 25.1(3) |
C19 | 2100.3(8) | 7392.5(8) | 6161.0(7) | 25.6(3) |
C20 | 2971.3(9) | 7806.3(7) | 7066.1(6) | 25.8(3) |
C23 | 4882.1(8) | 7204.1(7) | 8052.1(6) | 23.2(3) |
C1 | 4726.8(9) | 4063.0(7) | 7487.4(7) | 29.1(3) |
C4 | 4175.3(9) | 4470.8(8) | 8517.3(6) | 27.3(3) |
C6 | 5591.0(8) | 5822.4(8) | 9021.4(7) | 29.7(3) |
C22 | 5663.4(9) | 7189.8(8) | 7020.2(7) | 28.5(3) |
C16 | 2672.3(9) | 6713.9(8) | 3778.6(6) | 30.3(3) |
C3 | 5807.2(9) | 5260.3(8) | 6408.0(7) | 30.1(3) |
C5 | 4890.8(9) | 4780.3(8) | 8851.3(7) | 29.9(3) |
C13 | 5170.7(9) | 6563.4(8) | 4971.4(9) | 37.8(4) |
Li4 | 3453.9(12) | 6866.6(11) | 5255.6(10) | 20.0(4) |
Li1 | 4677.9(12) | 5611.5(11) | 7479.8(11) | 21.9(5) |
Li2 | 4050.5(12) | 6639.0(11) | 6962.2(10) | 20.3(4) |
Li3 | 3275.0(13) | 6012.5(11) | 6172.5(10) | 20.1(4) |
Atom | U11 | U22 | U33 | U23 | U13 | U12 |
---|---|---|---|---|---|---|
O6 | 21.3(4) | 11.8(4) | 15.8(4) | -0.3(3) | 0.5(3) | 3.4(3) |
O3 | 19.1(4) | 14.1(4) | 16.2(4) | 3.6(3) | 0.5(3) | -2.9(3) |
O1 | 24.2(5) | 22.2(5) | 21.3(4) | -1.3(4) | 1.0(4) | 2.8(4) |
O5 | 33.1(5) | 18.8(5) | 16.4(4) | 2.7(4) | -3.8(4) | -2.8(4) |
O4 | 21.4(4) | 17.0(5) | 28.6(5) | 1.2(4) | 3.8(4) | 3.1(4) |
O2 | 24.5(5) | 27.8(5) | 28.7(5) | 8.0(4) | -5.7(4) | 2.0(4) |
N2 | 20.6(5) | 14.7(5) | 16.2(5) | 2.2(4) | -0.5(4) | 1.8(4) |
N1 | 30.7(6) | 17.7(6) | 17.8(5) | 4.7(4) | 2.3(4) | 4.2(5) |
C8 | 19.6(6) | 17.4(6) | 16.4(6) | 1.0(5) | 1.7(5) | -3.4(5) |
C18 | 21.4(6) | 14.5(6) | 16.1(6) | -0.3(5) | 0.0(5) | 4.5(5) |
C24 | 21.8(6) | 16.0(6) | 15.6(6) | 0.0(5) | -0.1(5) | 1.4(5) |
C17 | 27.9(7) | 13.4(6) | 18.3(6) | -2.0(5) | -0.2(5) | 3.3(5) |
C11 | 26.4(7) | 16.0(6) | 21.9(6) | 2.5(5) | 1.7(5) | -4.1(5) |
C26 | 26.2(7) | 18.8(7) | 22.2(6) | -0.4(5) | 0.9(5) | 3.1(5) |
C21 | 19.9(6) | 18.6(7) | 19.8(6) | 2.1(5) | -0.6(5) | -1.5(5) |
C7 | 29.8(7) | 16.6(6) | 20.3(6) | 1.9(5) | 3.0(5) | -4.6(5) |
C14 | 25.8(7) | 17.9(7) | 23.9(6) | 5.6(5) | -2.5(5) | 5.9(5) |
C25 | 23.7(6) | 22.4(7) | 21.2(6) | 1.7(5) | -0.3(5) | 0.2(5) |
C12 | 21.4(6) | 23.6(7) | 27.6(7) | 2.9(5) | -0.7(5) | -4.7(5) |
C15 | 29.1(7) | 22.0(7) | 20.6(6) | 7.9(5) | -5.3(5) | 1.0(5) |
C2 | 32.3(7) | 18.8(7) | 25.9(7) | -4.2(5) | 2.8(6) | 4.7(5) |
C10 | 25.4(7) | 24.1(7) | 19.7(6) | -1.5(5) | 2.7(5) | 1.9(5) |
C9 | 22.0(7) | 29.7(8) | 23.7(7) | 0.7(6) | 0.6(5) | -7.0(6) |
C19 | 20.6(6) | 29.1(8) | 27.2(7) | 4.1(6) | 2.2(5) | 2.3(5) |
C20 | 38.3(8) | 20.8(7) | 18.2(6) | -1.9(5) | 2.3(6) | 7.3(6) |
C23 | 21.8(6) | 24.2(7) | 23.8(6) | 0.3(5) | -0.2(5) | 0.3(5) |
C1 | 40.6(8) | 15.8(7) | 31.1(7) | 3.0(6) | 4.4(6) | 8.3(6) |
C4 | 37.5(8) | 23.4(7) | 21.1(6) | 9.9(5) | 3.2(6) | 2.4(6) |
C6 | 21.9(7) | 42.7(9) | 24.5(7) | 3.4(6) | -1.8(6) | 2.9(6) |
C22 | 34.1(8) | 25.2(8) | 26.2(7) | -1.9(6) | 5.6(6) | -7.1(6) |
C16 | 44.5(9) | 28.4(8) | 17.9(6) | -0.1(6) | -7.0(6) | -4.8(6) |
C3 | 27.8(7) | 34.5(8) | 28.1(7) | 1.6(6) | 6.7(6) | -0.3(6) |
C5 | 39.2(8) | 28.5(8) | 21.9(7) | 9.7(6) | -0.6(6) | 9.2(6) |
C13 | 27.0(7) | 28.5(8) | 57.7(10) | 5.8(7) | 7.7(7) | 10.1(6) |
Li4 | 23.8(10) | 15.8(11) | 20.5(10) | -0.3(8) | 2.1(8) | -0.5(8) |
Li1 | 21.3(10) | 18.7(11) | 25.9(11) | -0.3(9) | -1.4(9) | 2.8(9) |
Li2 | 23.7(10) | 17.7(11) | 19.4(10) | 1.5(8) | -2.7(8) | -0.7(8) |
Li3 | 26.0(11) | 16.9(11) | 17.5(10) | 1.3(8) | -1.3(8) | -0.6(9) |
Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
---|---|---|---|---|---|---|
O6 | C18 | 1.4017(14) | N1 | Li1 | 2.213(2) | |
O6 | Li4 | 2.024(2) | C8 | C7 | 1.5385(18) | |
O6 | Li2 | 1.913(2) | C8 | C10 | 1.5337(17) | |
O6 | Li3 | 1.905(2) | C8 | C9 | 1.5324(18) | |
O3 | C8 | 1.4044(14) | C8 | Li1 | 2.717(2) | |
O3 | Li1 | 1.979(2) | C18 | C17 | 1.5403(17) | |
O3 | Li2 | 1.898(2) | C18 | C19 | 1.5337(18) | |
O3 | Li3 | 1.910(2) | C18 | C20 | 1.5340(17) | |
O1 | C2 | 1.4286(16) | C18 | Li4 | 2.736(2) | |
O1 | C3 | 1.4207(16) | C24 | C26 | 1.5336(18) | |
O1 | Li1 | 2.055(2) | C24 | C25 | 1.5345(17) | |
O5 | C15 | 1.4278(16) | C24 | Li4 | 2.358(2) | |
O5 | C16 | 1.4260(16) | C24 | Li3 | 2.162(2) | |
O5 | Li4 | 2.308(2) | C11 | C12 | 1.5094(18) | |
O4 | C12 | 1.4259(16) | C26 | Li3 | 2.790(3) | |
O4 | C13 | 1.4204(16) | C21 | C23 | 1.5344(18) | |
O4 | Li4 | 2.038(2) | C21 | C22 | 1.5310(18) | |
O2 | C6 | 1.4230(17) | C21 | Li1 | 2.292(3) | |
O2 | C5 | 1.4133(17) | C21 | Li2 | 2.168(2) | |
O2 | Li1 | 2.529(2) | C14 | C15 | 1.5095(18) | |
N2 | C17 | 1.4732(15) | C2 | C1 | 1.5053(19) | |
N2 | C11 | 1.4673(16) | C9 | Li3 | 2.758(3) | |
N2 | C14 | 1.4696(15) | C4 | C5 | 1.505(2) | |
N2 | Li4 | 2.213(2) | Li4 | Li3 | 2.496(3) | |
N1 | C7 | 1.4753(17) | Li1 | Li2 | 2.459(3) | |
N1 | C1 | 1.4744(17) | Li2 | Li3 | 2.393(3) | |
N1 | C4 | 1.4735(16) |
Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
---|---|---|---|---|---|---|---|---|
C18 | O6 | Li4 | 104.55(9) | N1 | C1 | C2 | 111.31(11) | |
C18 | O6 | Li2 | 118.47(9) | N1 | C4 | C5 | 111.49(11) | |
C18 | O6 | Li3 | 133.71(10) | O2 | C5 | C4 | 108.80(11) | |
Li2 | O6 | Li4 | 136.14(10) | O6 | Li4 | O5 | 139.19(11) | |
Li3 | O6 | Li4 | 78.83(9) | O6 | Li4 | O4 | 108.59(10) | |
Li3 | O6 | Li2 | 77.63(9) | O6 | Li4 | N2 | 83.35(8) | |
C8 | O3 | Li1 | 105.54(9) | O6 | Li4 | C18 | 29.73(5) | |
C8 | O3 | Li2 | 135.75(10) | O6 | Li4 | C24 | 101.27(9) | |
C8 | O3 | Li3 | 114.49(9) | O6 | Li4 | Li3 | 48.47(7) | |
Li2 | O3 | Li1 | 78.70(9) | O5 | Li4 | C18 | 111.12(9) | |
Li2 | O3 | Li3 | 77.86(9) | O5 | Li4 | C24 | 93.31(8) | |
Li3 | O3 | Li1 | 139.31(10) | O5 | Li4 | Li3 | 131.35(11) | |
C2 | O1 | Li1 | 106.48(10) | O4 | Li4 | O5 | 102.33(9) | |
C3 | O1 | C2 | 111.35(10) | O4 | Li4 | N2 | 81.50(8) | |
C3 | O1 | Li1 | 116.63(10) | O4 | Li4 | C18 | 117.71(10) | |
C15 | O5 | Li4 | 112.04(9) | O4 | Li4 | C24 | 108.46(10) | |
C16 | O5 | C15 | 109.96(10) | O4 | Li4 | Li3 | 119.87(11) | |
C16 | O5 | Li4 | 122.66(10) | N2 | Li4 | O5 | 75.45(7) | |
C12 | O4 | Li4 | 107.42(9) | N2 | Li4 | C18 | 59.71(6) | |
C13 | O4 | C12 | 112.35(11) | N2 | Li4 | C24 | 166.59(11) | |
C13 | O4 | Li4 | 119.73(10) | N2 | Li4 | Li3 | 130.48(11) | |
C6 | O2 | Li1 | 123.90(9) | C24 | Li4 | C18 | 119.81(9) | |
C5 | O2 | C6 | 110.58(11) | C24 | Li4 | Li3 | 52.80(7) | |
C5 | O2 | Li1 | 106.84(9) | Li3 | Li4 | C18 | 71.05(8) | |
C17 | N2 | Li4 | 103.04(9) | O3 | Li1 | O1 | 111.43(11) | |
C11 | N2 | C17 | 112.52(10) | O3 | Li1 | O2 | 129.70(10) | |
C11 | N2 | C14 | 111.52(10) | O3 | Li1 | N1 | 84.88(9) | |
C11 | N2 | Li4 | 104.72(9) | O3 | Li1 | C8 | 29.87(5) | |
C14 | N2 | C17 | 113.08(10) | O3 | Li1 | C21 | 103.32(10) | |
C14 | N2 | Li4 | 111.33(9) | O3 | Li1 | Li2 | 49.19(7) | |
C7 | N1 | Li1 | 101.53(9) | O1 | Li1 | O2 | 109.00(9) | |
C1 | N1 | C7 | 111.89(11) | O1 | Li1 | N1 | 81.94(9) | |
C1 | N1 | Li1 | 104.14(10) | O1 | Li1 | C8 | 118.81(10) | |
C4 | N1 | C7 | 112.19(10) | O1 | Li1 | C21 | 108.77(10) | |
C4 | N1 | C1 | 110.79(10) | O1 | Li1 | Li2 | 122.07(11) | |
C4 | N1 | Li1 | 115.77(10) | O2 | Li1 | C8 | 102.92(8) | |
O3 | C8 | C7 | 108.63(10) | N1 | Li1 | O2 | 72.40(7) | |
O3 | C8 | C10 | 109.67(10) | N1 | Li1 | C8 | 60.01(6) | |
O3 | C8 | C9 | 110.82(10) | N1 | Li1 | C21 | 162.32(12) | |
O3 | C8 | Li1 | 44.59(7) | N1 | Li1 | Li2 | 132.37(11) | |
C7 | C8 | Li1 | 80.59(8) | C21 | Li1 | O2 | 90.54(8) | |
C10 | C8 | C7 | 111.95(10) | C21 | Li1 | C8 | 121.82(9) | |
C10 | C8 | Li1 | 89.96(9) | C21 | Li1 | Li2 | 54.16(8) | |
C9 | C8 | C7 | 107.31(11) | Li2 | Li1 | O2 | 124.07(10) | |
C9 | C8 | C10 | 108.43(11) | Li2 | Li1 | C8 | 72.43(8) | |
C9 | C8 | Li1 | 154.47(10) | O6 | Li2 | C21 | 143.52(12) | |
O6 | C18 | C17 | 108.61(10) | O6 | Li2 | Li1 | 147.34(12) | |
O6 | C18 | C19 | 110.03(10) | O6 | Li2 | Li3 | 51.03(7) | |
O6 | C18 | C20 | 111.07(10) | O3 | Li2 | O6 | 100.82(10) | |
O6 | C18 | Li4 | 45.72(6) | O3 | Li2 | C21 | 111.06(11) | |
C17 | C18 | Li4 | 81.00(8) | O3 | Li2 | Li1 | 52.11(8) | |
C19 | C18 | C17 | 111.91(10) | O3 | Li2 | Li3 | 51.28(7) | |
C19 | C18 | C20 | 108.38(11) | C21 | Li2 | Li1 | 58.99(8) | |
C19 | C18 | Li4 | 88.52(9) | C21 | Li2 | Li3 | 147.97(12) | |
C20 | C18 | C17 | 106.81(10) | Li3 | Li2 | Li1 | 97.43(10) | |
C20 | C18 | Li4 | 156.12(10) | O6 | Li3 | O3 | 100.71(10) | |
C26 | C24 | C25 | 107.08(11) | O6 | Li3 | C24 | 113.01(11) | |
C26 | C24 | Li4 | 138.57(10) | O6 | Li3 | C26 | 135.77(10) | |
C26 | C24 | Li3 | 96.57(10) | O6 | Li3 | C9 | 123.15(10) | |
C25 | C24 | Li4 | 114.21(10) | O6 | Li3 | Li4 | 52.70(7) | |
C25 | C24 | Li3 | 109.76(10) | O6 | Li3 | Li2 | 51.34(8) | |
Li3 | C24 | Li4 | 66.89(8) | O3 | Li3 | C24 | 138.93(12) | |
N2 | C17 | C18 | 112.45(10) | O3 | Li3 | C26 | 105.84(9) | |
N2 | C11 | C12 | 110.92(10) | O3 | Li3 | C9 | 59.14(7) | |
C24 | C26 | Li3 | 50.33(7) | O3 | Li3 | Li4 | 145.65(12) | |
C23 | C21 | Li1 | 115.56(10) | O3 | Li3 | Li2 | 50.86(7) | |
C23 | C21 | Li2 | 98.77(10) | C24 | Li3 | C26 | 33.10(5) | |
C22 | C21 | C23 | 108.30(11) | C24 | Li3 | C9 | 114.15(10) | |
C22 | C21 | Li1 | 135.87(10) | C24 | Li3 | Li4 | 60.31(8) | |
C22 | C21 | Li2 | 102.67(10) | C24 | Li3 | Li2 | 144.90(12) | |
Li2 | C21 | Li1 | 66.85(8) | C9 | Li3 | C26 | 100.87(8) | |
N1 | C7 | C8 | 112.31(10) | Li4 | Li3 | C26 | 87.20(8) | |
N2 | C14 | C15 | 110.96(10) | Li4 | Li3 | C9 | 150.63(11) | |
O4 | C12 | C11 | 107.11(10) | Li2 | Li3 | C26 | 131.52(10) | |
O5 | C15 | C14 | 108.67(10) | Li2 | Li3 | C9 | 98.71(9) | |
O1 | C2 | C1 | 107.36(11) | Li2 | Li3 | Li4 | 96.65(10) | |
C8 | C9 | Li3 | 75.54(8) |
A | B | C | D | Angle/˚ | A | B | C | D | Angle/˚ | |
---|---|---|---|---|---|---|---|---|---|---|
O6 | C18 | C17 | N2 | 53.24(13) | Li4 | O4 | C12 | C11 | -53.82(12) | |
O3 | C8 | C7 | N1 | 54.92(13) | Li4 | N2 | C17 | C18 | -20.59(12) | |
O3 | C8 | C9 | Li3 | -0.56(9) | Li4 | N2 | C11 | C12 | -29.74(12) | |
O1 | C2 | C1 | N1 | 57.95(15) | Li4 | N2 | C14 | C15 | -42.02(13) | |
N2 | C11 | C12 | O4 | 57.03(13) | Li4 | C18 | C17 | N2 | 16.30(10) | |
N2 | C14 | C15 | O5 | 52.43(14) | Li4 | C24 | C26 | Li3 | 62.18(14) | |
N1 | C4 | C5 | O2 | 56.77(15) | Li1 | O3 | C8 | C7 | -53.99(12) | |
C8 | O3 | Li2 | O6 | -99.65(14) | Li1 | O3 | C8 | C10 | 68.66(12) | |
C8 | O3 | Li2 | C21 | 98.40(15) | Li1 | O3 | C8 | C9 | -171.65(11) | |
C8 | O3 | Li2 | Li1 | 100.74(14) | Li1 | O3 | Li2 | O6 | 159.61(11) | |
C8 | O3 | Li2 | Li3 | -112.76(14) | Li1 | O3 | Li2 | C21 | -2.34(11) | |
C17 | N2 | C11 | C12 | 81.45(13) | Li1 | O3 | Li2 | Li3 | 146.50(10) | |
C17 | N2 | C14 | C15 | -157.46(10) | Li1 | O1 | C2 | C1 | -53.92(13) | |
C11 | N2 | C17 | C18 | -132.83(11) | Li1 | O2 | C5 | C4 | -44.64(13) | |
C11 | N2 | C14 | C15 | 74.54(13) | Li1 | N1 | C7 | C8 | -24.72(12) | |
C7 | N1 | C1 | C2 | 78.79(14) | Li1 | N1 | C1 | C2 | -30.08(14) | |
C7 | N1 | C4 | C5 | -154.06(11) | Li1 | N1 | C4 | C5 | -38.17(15) | |
C7 | C8 | C9 | Li3 | -119.02(10) | Li1 | C8 | C7 | N1 | 19.78(10) | |
C14 | N2 | C17 | C18 | 99.71(12) | Li1 | C8 | C9 | Li3 | -14.2(2) | |
C14 | N2 | C11 | C12 | -150.25(11) | Li2 | O6 | C18 | C17 | 115.19(11) | |
C25 | C24 | C26 | Li3 | -113.04(11) | Li2 | O6 | C18 | C19 | -122.00(11) | |
C10 | C8 | C7 | N1 | -66.34(13) | Li2 | O6 | C18 | C20 | -1.99(15) | |
C10 | C8 | C9 | Li3 | 119.87(10) | Li2 | O6 | C18 | Li4 | 171.21(13) | |
C9 | C8 | C7 | N1 | 174.79(10) | Li2 | O3 | C8 | C7 | -143.64(13) | |
C19 | C18 | C17 | N2 | -68.43(13) | Li2 | O3 | C8 | C10 | -20.99(17) | |
C20 | C18 | C17 | N2 | 173.11(10) | Li2 | O3 | C8 | C9 | 98.70(15) | |
C1 | N1 | C7 | C8 | -135.25(11) | Li2 | O3 | C8 | Li1 | -89.65(14) | |
C1 | N1 | C4 | C5 | 80.09(14) | Li3 | O6 | C18 | C17 | -144.36(12) | |
C4 | N1 | C7 | C8 | 99.50(12) | Li3 | O6 | C18 | C19 | -21.55(17) | |
C4 | N1 | C1 | C2 | -155.19(12) | Li3 | O6 | C18 | C20 | 98.46(14) | |
C6 | O2 | C5 | C4 | 177.96(11) | Li3 | O6 | C18 | Li4 | -88.35(14) | |
C16 | O5 | C15 | C14 | -176.66(11) | Li3 | O3 | C8 | C7 | 118.52(11) | |
C3 | O1 | C2 | C1 | 177.95(11) | Li3 | O3 | C8 | C10 | -118.83(11) | |
C13 | O4 | C12 | C11 | 172.48(11) | Li3 | O3 | C8 | C9 | 0.85(14) | |
Li4 | O6 | C18 | C17 | -56.01(12) | Li3 | O3 | C8 | Li1 | 172.51(13) | |
Li4 | O6 | C18 | C19 | 66.80(12) | Li3 | O3 | Li2 | O6 | 13.11(10) | |
Li4 | O6 | C18 | C20 | -173.19(11) | Li3 | O3 | Li2 | C21 | -148.84(12) | |
Li4 | O5 | C15 | C14 | -36.62(13) | Li3 | O3 | Li2 | Li1 | -146.50(10) |
Atom | x | y | z | U(eq) |
---|---|---|---|---|
H17A | 2895 | 8603 | 5980 | 24 |
H17B | 3786 | 8360 | 6128 | 24 |
H11A | 4283 | 8729 | 5177 | 26 |
H11B | 4121 | 8309 | 4510 | 26 |
H7A | 3031 | 4342 | 7802 | 27 |
H7B | 3419 | 4331 | 7087 | 27 |
H14A | 2801 | 8779 | 4726 | 27 |
H14B | 2218 | 8226 | 5072 | 27 |
H25A | 2372 | 5151 | 4601 | 34 |
H25B | 2066 | 5878 | 4906 | 34 |
H25C | 2129 | 5191 | 5358 | 34 |
H12A | 5308 | 7892 | 4974 | 29 |
H12B | 4858 | 7716 | 5649 | 29 |
H15A | 2199 | 7985 | 3955 | 29 |
H15B | 3151 | 7960 | 3927 | 29 |
H2A | 5411 | 3987 | 6649 | 31 |
H2B | 4606 | 4424 | 6537 | 31 |
H10A | 3464 | 5819 | 8249 | 35 |
H10B | 2606 | 5465 | 8310 | 35 |
H10C | 2709 | 6196 | 7930 | 35 |
H19A | 2087 | 7211 | 5712 | 38 |
H19B | 1768 | 7814 | 6191 | 38 |
H19C | 1899 | 7033 | 6462 | 38 |
H20A | 2793 | 7415 | 7342 | 39 |
H20B | 2617 | 8210 | 7128 | 39 |
H20C | 3513 | 7939 | 7189 | 39 |
H23A | 5342 | 7421 | 8266 | 35 |
H23B | 4592 | 6916 | 8371 | 35 |
H23C | 4532 | 7573 | 7882 | 35 |
H1A | 4427 | 3623 | 7408 | 35 |
H1B | 5174 | 3952 | 7784 | 35 |
H4A | 4151 | 3960 | 8609 | 33 |
H4B | 3689 | 4690 | 8697 | 33 |
H6A | 5519 | 5783 | 9496 | 45 |
H6B | 5623 | 6320 | 8899 | 45 |
H6C | 6082 | 5584 | 8893 | 45 |
H22A | 5326 | 7549 | 6817 | 43 |
H22B | 5894 | 6891 | 6679 | 43 |
H22C | 6089 | 7419 | 7267 | 43 |
H16A | 2217 | 6843 | 3505 | 45 |
H16B | 2640 | 6214 | 3892 | 45 |
H16C | 3165 | 6803 | 3537 | 45 |
H3A | 6185 | 4921 | 6225 | 45 |
H3B | 6086 | 5698 | 6517 | 45 |
H3C | 5391 | 5359 | 6086 | 45 |
H5A | 4846 | 4719 | 9331 | 36 |
H5B | 5377 | 4536 | 8702 | 36 |
H13A | 5628 | 6702 | 4704 | 57 |
H13B | 4971 | 6107 | 4821 | 57 |
H13C | 5332 | 6527 | 5431 | 57 |
H24 | 3461(8) | 5870(7) | 4763(7) | 19(3) |
H21 | 5532(9) | 6385(8) | 7682(7) | 28(4) |
H26A | 3495(9) | 4707(8) | 5692(7) | 27(4) |
H26B | 3604(9) | 4597(8) | 4913(8) | 33(4) |
H9A | 2383(9) | 5028(8) | 6603(8) | 30(4) |
H9B | 1920(10) | 5014(9) | 7275(8) | 40(5) |
H9C | 2093(9) | 5756(9) | 6934(7) | 31(4) |
H26C | 4279(9) | 5039(8) | 5329(7) | 25(4) |
Experimental
Single crystals of C26H58Li4N2O6 [mo_B0483_0m] were []. A suitable crystal was selected and [] on a Bruker D8 VENTURE area detector diffractometer. The crystal was kept at 100.0 K during data collection. Using Olex2 [1], the structure was solved with the SIR2004 [2] structure solution program using Direct Methods and refined with the XH [3] refinement package using CGLS minimisation.
Crystal structure determination of [mo_B0483_0m]
Crystal Data for C26H58Li4N2O6 (M =522.50 g/mol): orthorhombic, space group Pbca (no. 61), a = 16.8564(9) Å, b = 19.0045(15) Å, c = 20.4178(12) Å, V = 6540.8(7) Å3, Z = 8, T = 100.0 K, μ(MoKα) = 0.071 mm-1, Dcalc = 1.061 g/cm3, 53100 reflections measured (4.664° ≤ 2Θ ≤ 54°), 7136 unique (Rint = 0.0439, Rsigma = 0.0273) which were used in all calculations. The final R1 was 0.0390 (I > 2σ(I)) and wR2 was 0.1020 (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,H) groups
At 1.5 times of:
All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
C17(H17A,H17B), C11(H11A,H11B), C7(H7A,H7B), C14(H14A,H14B), C12(H12A,H12B),
C15(H15A,H15B), C2(H2A,H2B), C1(H1A,H1B), C4(H4A,H4B), C5(H5A,H5B)
2.b Idealised Me refined as rotating group:
C25(H25A,H25B,H25C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C), C20(H20A,H20B,
H20C), C23(H23A,H23B,H23C), C6(H6A,H6B,H6C), C22(H22A,H22B,H22C), C16(H16A,
H16B,H16C), C3(H3A,H3B,H3C), C13(H13A,H13B,H13C)
This report has been created with Olex2, compiled on 2016.02.19 svn.r3266 for OlexSys. Please let us know if there are any errors or if you would like to have additional features.