Identification code | JG_209_auto |
Empirical formula | C8H4Li4O4 |
Formula weight | 191.87 |
Temperature/K | 100.01(10) |
Crystal system | monoclinic |
Space group | P21/n |
a/Å | 8.4602(5) |
b/Å | 5.1400(2) |
c/Å | 16.5862(9) |
α/° | 90 |
β/° | 99.445(6) |
γ/° | 90 |
Volume/Å3 | 711.48(6) |
Z | 4 |
ρcalcg/cm3 | 1.791 |
μ/mm‑1 | 1.102 |
F(000) | 384.0 |
Crystal size/mm3 | 0.09 × 0.06 × 0.02 |
Radiation | Cu Kα (λ = 1.54184) |
2Θ range for data collection/° | 10.814 to 153.122 |
Index ranges | -10 ≤ h ≤ 10, -5 ≤ k ≤ 6, -20 ≤ l ≤ 20 |
Reflections collected | 8592 |
Independent reflections | 1491 [Rint = 0.0949, Rsigma = 0.0602] |
Data/restraints/parameters | 1491/0/161 |
Goodness-of-fit on F2 | 1.109 |
Final R indexes [I>=2σ (I)] | R1 = 0.0629, wR2 = 0.1743 |
Final R indexes [all data] | R1 = 0.0801, wR2 = 0.1871 |
Largest diff. peak/hole / e Å-3 | 0.37/-0.33 |
Atom | x | y | z | U(eq) |
---|---|---|---|---|
O1 | 5163(3) | 6493(4) | 5824.7(12) | 24.4(5) |
O2 | 6266(3) | 2556(4) | 6069.8(12) | 23.8(5) |
O3 | 3664(3) | 1843(4) | 9907.4(12) | 21.3(5) |
O4 | 2506(3) | 5834(4) | 9683.8(12) | 22.2(5) |
C1 | 5555(4) | 4581(6) | 6363.0(17) | 21.0(6) |
C2 | 5205(3) | 4612(6) | 7150.1(16) | 20.6(6) |
C3 | 5755(4) | 2611(5) | 7737.7(17) | 20.7(6) |
C4 | 5269(4) | 2462(6) | 8476.7(17) | 21.2(6) |
C5 | 4122(4) | 4286(5) | 8731.8(17) | 20.2(6) |
C6 | 3694(4) | 6440(6) | 8160.1(17) | 20.3(6) |
C7 | 4206(4) | 6589(5) | 7432.0(18) | 21.2(6) |
C8 | 3436(3) | 3978(5) | 9423.9(16) | 19.1(6) |
Li1 | 4601(7) | 9975(11) | 5945(3) | 30.9(12) |
Li2 | 3480(7) | 5327(12) | 4933(3) | 32.2(12) |
Li3 | 7918(8) | 514(13) | 5837(4) | 39.0(14) |
Li4 | 4138(7) | -1576(10) | 9528(3) | 27.2(11) |
Atom | U11 | U22 | U33 | U23 | U13 | U12 |
---|---|---|---|---|---|---|
O1 | 36.9(13) | 18.5(11) | 19.3(10) | 2.7(8) | 9.2(9) | 4.0(9) |
O2 | 32.8(12) | 19.0(11) | 22.1(10) | -2.2(8) | 11.5(9) | 3.3(9) |
O3 | 29.4(11) | 13.4(10) | 22.6(10) | 2.4(8) | 9.0(8) | -0.9(8) |
O4 | 28.6(11) | 17.9(11) | 22.3(10) | -0.2(8) | 10.7(8) | 1.1(8) |
C1 | 26.3(15) | 14.4(14) | 23.1(13) | 0.1(11) | 6.7(11) | 1.7(11) |
C2 | 25.5(15) | 17.0(15) | 20.6(13) | -1.1(11) | 7.4(11) | 0.6(11) |
C3 | 27.4(15) | 12.5(14) | 23.2(14) | -0.4(11) | 7.1(11) | 0.5(11) |
C4 | 29.1(16) | 13.0(14) | 22.2(14) | 1.4(11) | 6.2(11) | 0.1(12) |
C5 | 26.2(15) | 13.1(14) | 22.9(13) | -0.5(11) | 8.6(11) | -2.1(11) |
C6 | 26.2(15) | 14.1(14) | 21.5(13) | -0.3(10) | 6.7(11) | 0.5(11) |
C7 | 28.6(16) | 13.7(14) | 22.5(13) | 0.2(11) | 7.6(12) | -0.3(11) |
C8 | 27.6(15) | 10.0(14) | 20.6(13) | 1.2(10) | 6.3(11) | -0.8(10) |
Li1 | 36(3) | 22(3) | 34(3) | 0(2) | 5(2) | 0(2) |
Li2 | 32(3) | 35(3) | 32(3) | 1(2) | 11(2) | 3(2) |
Li3 | 45(4) | 43(4) | 30(3) | -3(3) | 10(3) | 12(3) |
Li4 | 38(3) | 16(2) | 29(3) | -1(2) | 10(2) | -3(2) |
Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
---|---|---|---|---|---|---|
O1 | C1 | 1.332(3) | Li1 | C17 | 2.560(6) | |
O1 | Li1 | 1.871(6) | Li1 | C86 | 2.593(7) | |
O1 | Li2 | 1.970(6) | Li1 | Li19 | 3.312(11) | |
O1 | Li21 | 2.060(6) | Li1 | Li2 | 2.983(8) | |
O2 | C1 | 1.333(3) | Li1 | Li27 | 3.280(8) | |
O2 | Li12 | 1.921(6) | Li1 | Li29 | 3.371(8) | |
O2 | Li21 | 2.029(6) | Li1 | Li31 | 3.358(8) | |
O2 | Li3 | 1.839(6) | Li1 | Li37 | 2.855(9) | |
O3 | C8 | 1.354(3) | Li2 | O11 | 2.060(6) | |
O3 | Li23 | 2.031(6) | Li2 | O21 | 2.029(6) | |
O3 | Li34 | 2.223(7) | Li2 | O36 | 2.031(6) | |
O3 | Li4 | 1.931(6) | Li2 | O43 | 2.570(6) | |
O3 | Li45 | 1.944(6) | Li2 | C11 | 2.422(6) | |
O4 | C8 | 1.352(3) | Li2 | Li12 | 3.280(8) | |
O4 | Li13 | 1.962(6) | Li2 | Li21 | 2.567(12) | |
O4 | Li26 | 2.570(6) | Li2 | Li31 | 2.666(9) | |
O4 | Li34 | 2.011(6) | Li2 | Li46 | 2.704(8) | |
O4 | Li47 | 1.966(6) | Li3 | O310 | 2.223(7) | |
C1 | C2 | 1.385(4) | Li3 | O410 | 2.011(6) | |
C1 | Li12 | 2.560(6) | Li3 | C411 | 2.353(7) | |
C1 | Li21 | 2.422(6) | Li3 | C511 | 2.567(7) | |
C1 | Li2 | 2.736(7) | Li3 | C810 | 2.468(6) | |
C2 | C3 | 1.441(4) | Li3 | Li11 | 3.358(8) | |
C2 | C7 | 1.447(4) | Li3 | Li12 | 2.855(9) | |
C3 | C4 | 1.358(4) | Li3 | Li21 | 2.666(9) | |
C4 | C5 | 1.461(4) | Li3 | Li212 | 3.399(9) | |
C4 | Li38 | 2.353(7) | Li3 | Li48 | 3.050(9) | |
C5 | C6 | 1.464(4) | Li3 | Li413 | 3.258(8) | |
C5 | C8 | 1.378(4) | Li4 | O35 | 1.944(6) | |
C5 | Li38 | 2.568(7) | Li4 | O42 | 1.966(6) | |
C5 | Li47 | 2.503(6) | Li4 | C52 | 2.503(6) | |
C6 | C7 | 1.350(4) | Li4 | C62 | 2.460(6) | |
C6 | Li47 | 2.460(6) | Li4 | C82 | 2.361(6) | |
C8 | Li13 | 2.593(7) | Li4 | C85 | 2.754(6) | |
C8 | Li34 | 2.468(6) | Li4 | Li23 | 2.704(8) | |
C8 | Li47 | 2.361(6) | Li4 | Li311 | 3.050(9) | |
C8 | Li45 | 2.754(6) | Li4 | Li314 | 3.258(8) | |
Li1 | O27 | 1.921(6) | Li4 | Li45 | 2.540(11) | |
Li1 | O46 | 1.962(6) |
Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
---|---|---|---|---|---|---|---|---|
C1 | O1 | Li1 | 132.4(2) | O21 | Li2 | C11 | 33.40(12) | |
C1 | O1 | Li21 | 88.4(2) | O21 | Li2 | C1 | 130.3(3) | |
C1 | O1 | Li2 | 110.4(3) | O21 | Li2 | Li12 | 144.0(3) | |
Li1 | O1 | Li21 | 132.5(3) | O21 | Li2 | Li1 | 88.0(2) | |
Li1 | O1 | Li2 | 101.9(3) | O21 | Li2 | Li21 | 84.4(3) | |
Li2 | O1 | Li21 | 79.1(3) | O21 | Li2 | Li31 | 43.54(18) | |
C1 | O2 | Li12 | 102.2(2) | O21 | Li2 | Li46 | 131.9(3) | |
C1 | O2 | Li21 | 89.7(2) | O36 | Li2 | O11 | 148.5(3) | |
C1 | O2 | Li3 | 157.8(3) | O36 | Li2 | O43 | 88.8(2) | |
Li12 | O2 | Li21 | 117.2(3) | O36 | Li2 | C1 | 113.6(2) | |
Li3 | O2 | Li12 | 98.8(3) | O36 | Li2 | C11 | 123.1(3) | |
Li3 | O2 | Li21 | 87.0(3) | O36 | Li2 | Li12 | 116.4(3) | |
C8 | O3 | Li23 | 110.2(3) | O36 | Li2 | Li1 | 80.1(2) | |
C8 | O3 | Li34 | 83.5(2) | O36 | Li2 | Li21 | 160.5(4) | |
C8 | O3 | Li45 | 112.0(2) | O36 | Li2 | Li31 | 54.5(2) | |
C8 | O3 | Li4 | 124.2(2) | O36 | Li2 | Li46 | 45.42(17) | |
Li23 | O3 | Li34 | 77.5(2) | O43 | Li2 | C1 | 81.26(18) | |
Li45 | O3 | Li23 | 135.6(3) | O43 | Li2 | Li12 | 36.72(14) | |
Li4 | O3 | Li23 | 86.0(3) | O43 | Li2 | Li1 | 131.8(2) | |
Li4 | O3 | Li34 | 151.6(2) | O43 | Li2 | Li31 | 134.6(3) | |
Li45 | O3 | Li34 | 93.8(2) | O43 | Li2 | Li46 | 43.67(15) | |
Li4 | O3 | Li45 | 81.9(3) | C11 | Li2 | O43 | 114.0(2) | |
C8 | O4 | Li13 | 101.4(2) | C11 | Li2 | C1 | 120.7(2) | |
C8 | O4 | Li26 | 160.5(2) | C11 | Li2 | Li1 | 111.2(2) | |
C8 | O4 | Li34 | 92.3(3) | C1 | Li2 | Li1 | 61.65(17) | |
C8 | O4 | Li47 | 88.7(2) | C1 | Li2 | Li12 | 49.36(15) | |
Li13 | O4 | Li26 | 91.7(2) | C11 | Li2 | Li12 | 111.1(2) | |
Li13 | O4 | Li34 | 115.4(3) | C11 | Li2 | Li21 | 66.5(2) | |
Li13 | O4 | Li47 | 132.8(3) | C11 | Li2 | Li31 | 75.3(2) | |
Li34 | O4 | Li26 | 95.0(2) | C11 | Li2 | Li46 | 135.6(3) | |
Li47 | O4 | Li26 | 71.8(2) | Li1 | Li2 | Li12 | 110.2(2) | |
Li47 | O4 | Li34 | 110.0(3) | Li21 | Li2 | O43 | 102.8(3) | |
O1 | C1 | O2 | 114.1(2) | Li21 | Li2 | C1 | 54.2(2) | |
O1 | C1 | C2 | 123.7(3) | Li21 | Li2 | Li12 | 69.2(3) | |
O1 | C1 | Li12 | 117.9(2) | Li21 | Li2 | Li1 | 80.5(3) | |
O1 | C1 | Li21 | 58.25(19) | Li21 | Li2 | Li31 | 120.4(4) | |
O1 | C1 | Li2 | 42.46(19) | Li21 | Li2 | Li46 | 142.0(4) | |
O2 | C1 | C2 | 122.1(3) | Li31 | Li2 | C1 | 134.3(3) | |
O2 | C1 | Li12 | 47.17(19) | Li31 | Li2 | Li1 | 72.7(2) | |
O2 | C1 | Li2 | 93.3(2) | Li31 | Li2 | Li12 | 170.4(3) | |
O2 | C1 | Li21 | 56.9(2) | Li31 | Li2 | Li46 | 97.2(3) | |
C2 | C1 | Li12 | 99.2(2) | Li46 | Li2 | C1 | 96.1(2) | |
C2 | C1 | Li2 | 127.5(2) | Li46 | Li2 | Li12 | 73.2(2) | |
C2 | C1 | Li21 | 172.5(3) | Li46 | Li2 | Li1 | 107.8(2) | |
Li12 | C1 | Li2 | 76.5(2) | O2 | Li3 | O310 | 96.3(3) | |
Li21 | C1 | Li12 | 85.1(2) | O2 | Li3 | O410 | 112.1(3) | |
Li21 | C1 | Li2 | 59.3(2) | O2 | Li3 | C411 | 137.5(3) | |
C1 | C2 | C3 | 122.3(3) | O2 | Li3 | C511 | 145.3(3) | |
C1 | C2 | C7 | 122.6(3) | O2 | Li3 | C810 | 113.5(3) | |
C3 | C2 | C7 | 115.1(2) | O2 | Li3 | Li12 | 41.69(19) | |
C4 | C3 | C2 | 122.6(3) | O2 | Li3 | Li11 | 80.4(2) | |
C3 | C4 | C5 | 122.6(3) | O2 | Li3 | Li21 | 49.5(2) | |
C3 | C4 | Li38 | 97.4(2) | O2 | Li3 | Li212 | 110.7(3) | |
C5 | C4 | Li38 | 81.0(2) | O2 | Li3 | Li413 | 146.0(3) | |
C4 | C5 | C6 | 113.8(2) | O2 | Li3 | Li48 | 115.8(3) | |
C4 | C5 | Li38 | 64.8(2) | O310 | Li3 | C411 | 120.4(3) | |
C4 | C5 | Li47 | 138.8(2) | O310 | Li3 | C511 | 88.2(2) | |
C6 | C5 | Li38 | 96.9(2) | O310 | Li3 | C810 | 33.02(12) | |
C6 | C5 | Li47 | 71.2(2) | O310 | Li3 | Li11 | 69.29(18) | |
C8 | C5 | C4 | 123.9(3) | O310 | Li3 | Li12 | 119.8(3) | |
C8 | C5 | C6 | 122.2(3) | O310 | Li3 | Li21 | 48.06(18) | |
C8 | C5 | Li38 | 108.7(2) | O310 | Li3 | Li212 | 113.6(2) | |
C8 | C5 | Li47 | 67.9(2) | O310 | Li3 | Li48 | 39.51(16) | |
Li47 | C5 | Li38 | 73.9(2) | O310 | Li3 | Li413 | 76.13(19) | |
C5 | C6 | Li47 | 74.5(2) | O410 | Li3 | O310 | 64.86(19) | |
C7 | C6 | C5 | 122.7(3) | O410 | Li3 | C411 | 103.2(3) | |
C7 | C6 | Li47 | 141.1(3) | O410 | Li3 | C511 | 100.9(3) | |
C6 | C7 | C2 | 122.6(3) | O410 | Li3 | C810 | 33.18(13) | |
O3 | C8 | C5 | 123.2(3) | O410 | Li3 | Li12 | 90.4(3) | |
O3 | C8 | Li13 | 109.8(2) | O410 | Li3 | Li11 | 31.86(16) | |
O3 | C8 | Li34 | 63.5(2) | O410 | Li3 | Li21 | 80.0(2) | |
O3 | C8 | Li45 | 40.89(17) | O410 | Li3 | Li212 | 48.88(19) | |
O3 | C8 | Li47 | 137.0(2) | O410 | Li3 | Li48 | 90.0(3) | |
O4 | C8 | O3 | 114.6(2) | O410 | Li3 | Li413 | 34.54(16) | |
O4 | C8 | C5 | 122.1(2) | C411 | Li3 | C511 | 34.19(13) | |
O4 | C8 | Li13 | 47.88(18) | C411 | Li3 | C810 | 109.1(3) | |
O4 | C8 | Li34 | 54.5(2) | C411 | Li3 | Li12 | 118.3(3) | |
O4 | C8 | Li47 | 56.35(19) | C411 | Li3 | Li11 | 130.2(3) | |
O4 | C8 | Li45 | 121.9(2) | C411 | Li3 | Li21 | 165.8(4) | |
C5 | C8 | Li13 | 108.5(2) | C411 | Li3 | Li212 | 75.6(2) | |
C5 | C8 | Li34 | 160.7(3) | C411 | Li3 | Li413 | 69.84(19) | |
C5 | C8 | Li45 | 101.9(2) | C411 | Li3 | Li48 | 86.2(2) | |
C5 | C8 | Li47 | 79.3(2) | C511 | Li3 | Li11 | 132.5(2) | |
Li13 | C8 | Li45 | 147.6(2) | C511 | Li3 | Li12 | 152.0(3) | |
Li34 | C8 | Li13 | 83.1(2) | C511 | Li3 | Li21 | 131.8(3) | |
Li34 | C8 | Li45 | 71.2(2) | C511 | Li3 | Li212 | 98.7(2) | |
Li47 | C8 | Li13 | 93.1(2) | C511 | Li3 | Li413 | 68.38(18) | |
Li47 | C8 | Li34 | 84.8(2) | C511 | Li3 | Li48 | 52.06(17) | |
Li47 | C8 | Li45 | 103.61(18) | C810 | Li3 | C511 | 88.5(2) | |
O1 | Li1 | O27 | 118.5(3) | C810 | Li3 | Li11 | 50.05(16) | |
O1 | Li1 | O46 | 112.5(3) | C810 | Li3 | Li12 | 113.5(3) | |
O1 | Li1 | C17 | 147.1(3) | C810 | Li3 | Li21 | 66.0(2) | |
O1 | Li1 | C86 | 92.6(2) | C810 | Li3 | Li212 | 80.9(2) | |
O1 | Li1 | Li19 | 79.2(2) | C810 | Li3 | Li413 | 46.19(15) | |
O1 | Li1 | Li2 | 40.26(18) | C810 | Li3 | Li48 | 58.76(19) | |
O1 | Li1 | Li27 | 143.6(3) | Li12 | Li3 | Li11 | 63.8(2) | |
O1 | Li1 | Li29 | 119.4(3) | Li12 | Li3 | Li212 | 69.7(2) | |
O1 | Li1 | Li31 | 88.3(2) | Li11 | Li3 | Li212 | 58.09(17) | |
O1 | Li1 | Li37 | 79.4(2) | Li12 | Li3 | Li413 | 113.8(3) | |
O27 | Li1 | O46 | 119.2(3) | Li12 | Li3 | Li48 | 154.6(3) | |
O27 | Li1 | C17 | 30.59(12) | Li21 | Li3 | Li12 | 75.2(2) | |
O27 | Li1 | C86 | 147.4(3) | Li21 | Li3 | Li11 | 58.0(2) | |
O27 | Li1 | Li19 | 80.6(3) | Li21 | Li3 | Li212 | 115.4(3) | |
O27 | Li1 | Li2 | 140.7(3) | Li21 | Li3 | Li48 | 79.9(2) | |
O27 | Li1 | Li27 | 67.8(2) | Li21 | Li3 | Li413 | 110.1(2) | |
O27 | Li1 | Li29 | 32.38(15) | Li413 | Li3 | Li11 | 65.90(18) | |
O27 | Li1 | Li37 | 39.54(19) | Li48 | Li3 | Li11 | 106.4(2) | |
O27 | Li1 | Li31 | 119.7(3) | Li48 | Li3 | Li212 | 127.1(2) | |
O46 | Li1 | C17 | 98.9(2) | Li413 | Li3 | Li212 | 47.88(16) | |
O46 | Li1 | C86 | 30.73(12) | Li48 | Li3 | Li413 | 79.3(2) | |
O46 | Li1 | Li19 | 78.7(2) | O3 | Li4 | O35 | 98.1(3) | |
O46 | Li1 | Li29 | 94.0(2) | O35 | Li4 | O42 | 121.7(3) | |
O46 | Li1 | Li27 | 51.55(17) | O3 | Li4 | O42 | 112.7(3) | |
O46 | Li1 | Li2 | 72.8(2) | O35 | Li4 | C52 | 96.7(2) | |
O46 | Li1 | Li37 | 139.6(3) | O3 | Li4 | C52 | 164.2(3) | |
O46 | Li1 | Li31 | 32.75(15) | O3 | Li4 | C62 | 132.0(3) | |
C17 | Li1 | C86 | 120.2(2) | O35 | Li4 | C62 | 113.8(3) | |
C17 | Li1 | Li19 | 98.3(3) | O35 | Li4 | C85 | 27.11(11) | |
C17 | Li1 | Li29 | 45.71(15) | O3 | Li4 | C82 | 147.3(3) | |
C17 | Li1 | Li27 | 54.19(16) | O35 | Li4 | C82 | 100.1(2) | |
C17 | Li1 | Li2 | 161.8(3) | O3 | Li4 | C85 | 112.1(2) | |
C17 | Li1 | Li37 | 70.0(2) | O35 | Li4 | Li23 | 129.6(3) | |
C17 | Li1 | Li31 | 115.7(2) | O3 | Li4 | Li23 | 48.54(19) | |
C86 | Li1 | Li19 | 97.3(3) | O3 | Li4 | Li314 | 104.1(2) | |
C86 | Li1 | Li2 | 59.86(17) | O35 | Li4 | Li314 | 91.0(2) | |
C86 | Li1 | Li29 | 124.6(2) | O3 | Li4 | Li311 | 137.0(3) | |
C86 | Li1 | Li27 | 81.55(19) | O35 | Li4 | Li311 | 46.65(17) | |
C86 | Li1 | Li31 | 46.86(16) | O3 | Li4 | Li45 | 49.29(19) | |
C86 | Li1 | Li37 | 162.0(3) | O35 | Li4 | Li45 | 48.8(2) | |
Li19 | Li1 | Li29 | 53.01(19) | O42 | Li4 | C52 | 63.29(17) | |
Li19 | Li1 | Li31 | 50.67(19) | O42 | Li4 | C62 | 80.6(2) | |
Li27 | Li1 | Li19 | 66.2(2) | O42 | Li4 | C85 | 94.6(2) | |
Li2 | Li1 | Li19 | 64.5(2) | O42 | Li4 | C82 | 34.92(12) | |
Li27 | Li1 | Li29 | 45.4(2) | O42 | Li4 | Li23 | 64.5(2) | |
Li2 | Li1 | Li27 | 110.2(2) | O42 | Li4 | Li311 | 107.9(2) | |
Li2 | Li1 | Li29 | 117.5(2) | O42 | Li4 | Li314 | 35.44(16) | |
Li27 | Li1 | Li31 | 61.58(18) | O42 | Li4 | Li45 | 134.1(4) | |
Li2 | Li1 | Li31 | 49.29(18) | C52 | Li4 | C85 | 83.75(18) | |
Li37 | Li1 | Li19 | 65.5(2) | C52 | Li4 | Li23 | 123.2(3) | |
Li37 | Li1 | Li2 | 105.5(2) | C52 | Li4 | Li314 | 81.29(19) | |
Li31 | Li1 | Li29 | 87.4(2) | C52 | Li4 | Li311 | 54.00(17) | |
Li37 | Li1 | Li29 | 49.86(19) | C52 | Li4 | Li45 | 145.1(4) | |
Li37 | Li1 | Li27 | 95.2(2) | C62 | Li4 | C52 | 34.30(12) | |
Li37 | Li1 | Li31 | 116.2(2) | C62 | Li4 | C85 | 112.4(2) | |
O1 | Li2 | O11 | 100.9(3) | C62 | Li4 | Li23 | 116.4(3) | |
O1 | Li2 | O21 | 106.9(3) | C62 | Li4 | Li311 | 67.63(18) | |
O1 | Li2 | O36 | 109.7(3) | C62 | Li4 | Li314 | 109.9(2) | |
O11 | Li2 | O43 | 88.8(2) | C62 | Li4 | Li45 | 144.9(4) | |
O1 | Li2 | O43 | 108.2(3) | C82 | Li4 | C52 | 32.74(11) | |
O1 | Li2 | C11 | 110.7(3) | C82 | Li4 | C62 | 62.12(16) | |
O1 | Li2 | C1 | 27.16(12) | C82 | Li4 | C85 | 76.39(18) | |
O11 | Li2 | C11 | 33.36(12) | C82 | Li4 | Li23 | 99.5(2) | |
O11 | Li2 | C1 | 97.1(2) | C82 | Li4 | Li314 | 48.99(16) | |
O11 | Li2 | Li12 | 77.8(2) | C82 | Li4 | Li311 | 73.40(19) | |
O1 | Li2 | Li1 | 37.86(17) | C85 | Li4 | Li311 | 50.02(16) | |
O11 | Li2 | Li1 | 123.3(3) | C85 | Li4 | Li314 | 65.51(17) | |
O1 | Li2 | Li12 | 76.0(2) | C82 | Li4 | Li45 | 140.8(4) | |
O11 | Li2 | Li21 | 48.9(2) | Li23 | Li4 | C85 | 121.3(2) | |
O1 | Li2 | Li21 | 52.0(2) | Li23 | Li4 | Li311 | 169.4(3) | |
O11 | Li2 | Li31 | 108.6(3) | Li23 | Li4 | Li314 | 68.8(2) | |
O1 | Li2 | Li31 | 109.0(3) | Li311 | Li4 | Li314 | 100.7(2) | |
O11 | Li2 | Li46 | 127.3(3) | Li45 | Li4 | C85 | 66.7(2) | |
O1 | Li2 | Li46 | 113.1(3) | Li45 | Li4 | Li23 | 89.1(3) | |
O21 | Li2 | O11 | 66.33(19) | Li45 | Li4 | Li314 | 101.4(3) | |
O21 | Li2 | O36 | 96.8(3) | Li45 | Li4 | Li311 | 91.7(3) | |
O21 | Li2 | O43 | 140.1(3) |
Atom | x | y | z | U(eq) |
---|---|---|---|---|
H3 | 6590(40) | 1330(70) | 7620(20) | 27(9) |
H4 | 5640(40) | 970(70) | 8830(20) | 25(9) |
H6 | 2880(50) | 7820(70) | 8240(20) | 33(10) |
H7 | 3810(40) | 8040(60) | 7041(19) | 13(7) |
Experimental
Single crystals of C8H4Li4O4 [JG_209_auto] were []. A suitable crystal was selected and [mounted on a Mitegen loop using Paratone-N oil] on a SuperNova, Dual, Cu at home/near, AtlasS2 diffractometer. The crystal was kept at 100.01(10) K during data collection. Using Olex2 [1], the structure was solved with the SHELXT [2] structure solution program using Intrinsic Phasing and refined with the SHELXL [3] refinement package using Least Squares minimisation.
Crystal structure determination of [JG_209_auto]
Crystal Data for C8H4Li4O4 (M =191.87 g/mol): monoclinic, space group P21/n (no. 14), a = 8.4602(5) Å, b = 5.1400(2) Å, c = 16.5862(9) Å, β = 99.445(6)°, V = 711.48(6) Å3, Z = 4, T = 100.01(10) K, μ(Cu Kα) = 1.102 mm-1, Dcalc = 1.791 g/cm3, 8592 reflections measured (10.814° ≤ 2Θ ≤ 153.122°), 1491 unique (Rint = 0.0949, Rsigma = 0.0602) which were used in all calculations. The final R1 was 0.0629 (I > 2σ(I)) and wR2 was 0.1871 (all data).
Refinement model description
Number of restraints - 0, number of constraints - unknown.
Details:
N/A
This report has been created with Olex2, compiled on 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction. Please let us know if there are any errors or if you would like to have additional features.