mo_B0334

Table 1 Crystal data and structure refinement for mo_B0334_0m.
Identification code	mo_B0334_0m
Empirical formula	C₈H₁₉Li₂NO₂
Formula weight	175.12
Temperature/K	99.99
Crystal system	tetragonal
Space group	P4₂/n
a/Å	12.998(4)
b/Å	12.998(4)
c/Å	13.199(4)
α/°	90
β/°	90
γ/°	90
Volume/Å³	2230.1(15)
Z	8
ρ_calcg/cm³	1.043
μ/mm^‑1	0.069
F(000)	768.0
Crystal size/mm³	0.36 × 0.21 × 0.2
Radiation	MoKα (λ = 0.71073)
2Θ range for data collection/°	5.4 to 51.986
Index ranges	-16 ≤ h ≤ 15, -12 ≤ k ≤ 16, -16 ≤ l ≤ 15
Reflections collected	7719
Independent reflections	2175 [R_int = 0.0264, R_sigma = 0.0247]
Data/restraints/parameters	2175/0/132
Goodness-of-fit on F²	1.108
Final R indexes [I>=2σ (I)]	R₁ = 0.0440, wR₂ = 0.1132
Final R indexes [all data]	R₁ = 0.0551, wR₂ = 0.1190
Largest diff. peak/hole / e Å^-3	0.23/-0.16

Table 2 Fractional Atomic Coordinates (×10⁴) and Equivalent Isotropic Displacement Parameters (Å²×10³) for mo_B0334_0m. U_eq is defined as 1/3 of of the trace of the orthogonalised U_IJ tensor.
Atom	x	y	z	U(eq)
O1	2806.8(7)	4085.5(7)	8062.6(7)	19.3(3)
O2	2492.7(8)	3612.9(8)	5565.2(7)	21.9(3)
N1	2596.8(10)	4981.4(10)	9976.3(10)	27.6(3)
C1	3245.7(11)	5070.0(11)	8144.8(12)	23.0(4)
C4	3393.9(12)	5362.6(13)	9272.5(13)	28.3(4)
C3	4321.5(13)	5079.2(13)	7657.2(14)	33.3(4)
C6	1612.6(14)	5511.5(15)	9844.0(15)	39.7(5)
C2	2600.7(14)	5873.1(12)	7566.8(13)	33.0(4)
C8	2793.8(17)	4174.6(18)	3839.3(14)	49.1(5)
C5	2955.8(17)	5137.6(17)	11014.6(14)	46.6(5)
C7	2549.6(17)	4439.3(14)	4912.5(14)	42.7(5)
Li2	3484.4(19)	2526.1(19)	5609.5(19)	23.9(5)
Li1	2043.9(19)	3766.9(19)	6910.7(19)	22.7(5)

Table 2 Fractional Atomic Coordinates (×10⁴) and Equivalent Isotropic Displacement Parameters (Å²×10³) for mo_B0334_0m. U_eq is defined as 1/3 of of the trace of the orthogonalised U_IJ tensor.

Atom

U(eq)

2806.8(7)

4085.5(7)

8062.6(7)

19.3(3)

2492.7(8)

3612.9(8)

5565.2(7)

21.9(3)

2596.8(10)

4981.4(10)

9976.3(10)

27.6(3)

3245.7(11)

5070.0(11)

8144.8(12)

23.0(4)

3393.9(12)

5362.6(13)

9272.5(13)

28.3(4)

4321.5(13)

5079.2(13)

7657.2(14)

33.3(4)

1612.6(14)

5511.5(15)

9844.0(15)

39.7(5)

2600.7(14)

5873.1(12)

7566.8(13)

33.0(4)

2793.8(17)

4174.6(18)

3839.3(14)

49.1(5)

2955.8(17)

5137.6(17)

11014.6(14)

46.6(5)

2549.6(17)

4439.3(14)

4912.5(14)

42.7(5)

Li2

3484.4(19)

2526.1(19)

5609.5(19)

23.9(5)

Li1

2043.9(19)

3766.9(19)

6910.7(19)

22.7(5)

Table 3 Anisotropic Displacement Parameters (Å²×10³) for mo_B0334_0m. The Anisotropic displacement factor exponent takes the form: -2π²[h²a*²U₁₁+2hka*b*U₁₂+…].
Atom	U₁₁	U₂₂	U₃₃	U₂₃	U₁₃	U₁₂
O1	21.1(5)	17.3(5)	19.6(5)	-2.1(4)	-2.0(4)	-1.7(4)
O2	25.9(6)	20.5(5)	19.3(5)	4.7(4)	-0.8(4)	-2.3(4)
N1	28.6(7)	31.0(7)	23.1(7)	-9.3(6)	-3.2(5)	4.2(5)
C1	23.8(8)	17.7(7)	27.4(8)	-2.2(6)	-2.1(6)	-0.6(5)
C4	25.8(8)	25.3(8)	33.9(9)	-7.6(7)	-5.0(7)	-1.1(6)
C3	28.0(9)	29.3(9)	42.7(10)	-2.4(7)	5.1(7)	-5.6(7)
C6	34.0(9)	41.3(10)	43.9(10)	-5.3(8)	5.1(8)	10.5(8)
C2	39.3(10)	22.0(8)	37.7(9)	1.7(7)	-6.9(8)	2.3(7)
C8	57.5(13)	62.6(13)	27.2(9)	17.3(9)	2.1(9)	-3.6(10)
C5	54.6(12)	56.0(12)	29.4(10)	-16.5(9)	-8.5(9)	-2.1(9)
C7	71.6(14)	25.9(9)	30.6(9)	9.2(7)	2.9(9)	-5.8(8)
Li2	23.8(12)	26.0(13)	22.0(12)	0.3(10)	2.7(10)	-2(1)
Li1	23.5(12)	22.8(12)	21.7(12)	-0.1(10)	-2.9(10)	-1.2(9)

Table 3 Anisotropic Displacement Parameters (Å²×10³) for mo_B0334_0m. The Anisotropic displacement factor exponent takes the form: -2π²[h²a*²U₁₁+2hka*b*U₁₂+…].

Atom

U₁₁

U₂₂

U₃₃

U₂₃

U₁₃

U₁₂

21.1(5)

17.3(5)

19.6(5)

-2.1(4)

-2.0(4)

-1.7(4)

25.9(6)

20.5(5)

19.3(5)

4.7(4)

-0.8(4)

-2.3(4)

28.6(7)

31.0(7)

23.1(7)

-9.3(6)

-3.2(5)

4.2(5)

23.8(8)

17.7(7)

27.4(8)

-2.2(6)

-2.1(6)

-0.6(5)

25.8(8)

25.3(8)

33.9(9)

-7.6(7)

-5.0(7)

-1.1(6)

28.0(9)

29.3(9)

42.7(10)

-2.4(7)

5.1(7)

-5.6(7)

34.0(9)

41.3(10)

43.9(10)

-5.3(8)

5.1(8)

10.5(8)

39.3(10)

22.0(8)

37.7(9)

1.7(7)

-6.9(8)

2.3(7)

57.5(13)

62.6(13)

27.2(9)

17.3(9)

2.1(9)

-3.6(10)

54.6(12)

56.0(12)

29.4(10)

-16.5(9)

-8.5(9)

-2.1(9)

71.6(14)

25.9(9)

30.6(9)

9.2(7)

2.9(9)

-5.8(8)

Li2

23.8(12)

26.0(13)

22.0(12)

0.3(10)

2.7(10)

-2(1)

Li1

23.5(12)

22.8(12)

21.7(12)

-0.1(10)

-2.9(10)

-1.2(9)

Table 4 Bond Lengths for mo_B0334_0m.
Atom	Atom	Length/Å	Atom	Atom	Length/Å
O1	C1	1.4053(17)	C8	C7	1.492(3)
O1	Li2¹	1.967(3)	Li2	O1²	1.967(3)
O1	Li1²	1.927(3)	Li2	O2³	1.952(3)
O1	Li1	1.862(3)	Li2	N1²	2.100(3)
O2	C7	1.379(2)	Li2	C4²	2.723(3)
O2	Li2	1.913(3)	Li2	Li2³	2.560(5)
O2	Li2³	1.952(3)	Li2	Li1	3.009(4)
O2	Li1	1.880(3)	Li2	Li1³	2.499(3)
N1	C4	1.477(2)	Li2	Li1²	3.341(4)
N1	C6	1.463(2)	Li1	O1¹	1.927(3)
N1	C5	1.462(2)	Li1	Li2¹	3.341(4)
N1	Li2¹	2.100(3)	Li1	Li2³	2.499(3)
C1	C4	1.548(2)	Li1	Li1²	2.924(4)
C1	C3	1.539(2)	Li1	Li1³	3.500(5)
C1	C2	1.541(2)	Li1	Li1¹	2.923(4)
C4	Li2¹	2.723(3)

Table 4 Bond Lengths for mo_B0334_0m.

Atom

Length/Å

Atom

Length/Å

1.4053(17)

1.492(3)

Li2¹

1.967(3)

Li2

O1²

1.967(3)

Li1²

1.927(3)

Li2

O2³

1.952(3)

Li1

1.862(3)

Li2

N1²

2.100(3)

1.379(2)

Li2

C4²

2.723(3)

Li2

1.913(3)

Li2

Li2³

2.560(5)

Li2³

1.952(3)

Li2

Li1

3.009(4)

Li1

1.880(3)

Li2

Li1³

2.499(3)

1.477(2)

Li2

Li1²

3.341(4)

1.463(2)

Li1

O1¹

1.927(3)

1.462(2)

Li1

Li2¹

3.341(4)

Li2¹

2.100(3)

Li1

Li2³

2.499(3)

1.548(2)

Li1

Li1²

2.924(4)

1.539(2)

Li1

Li1³

3.500(5)

1.541(2)

Li1

Li1¹

2.923(4)

Li2¹

2.723(3)

Table 5 Bond Angles for mo_B0334_0m.
Atom	Atom	Atom	Angle/˚	Atom	Atom	Atom	Angle/˚
C1	O1	Li2¹	112.47(11)	N1²	Li2	Li2³	157.56(9)
C1	O1	Li1²	115.43(11)	N1²	Li2	Li1³	117.16(13)
C1	O1	Li1	118.81(11)	N1²	Li2	Li1	145.84(12)
Li1²	O1	Li2¹	79.84(11)	N1²	Li2	Li1²	105.76(11)
Li1	O1	Li2¹	121.47(12)	C4²	Li2	Li1	139.51(11)
Li1	O1	Li1²	100.98(13)	C4²	Li2	Li1²	85.35(8)
C7	O2	Li2	123.92(13)	Li2³	Li2	C4²	152.20(16)
C7	O2	Li2³	130.14(13)	Li2³	Li2	Li1	52.57(9)
C7	O2	Li1	121.59(13)	Li2³	Li2	Li1²	96.56(6)
Li2	O2	Li2³	82.96(12)	Li1³	Li2	C4²	84.94(10)
Li1	O2	Li2	105.00(11)	Li1³	Li2	Li2³	72.99(10)
Li1	O2	Li2³	81.40(11)	Li1	Li2	Li1²	54.52(7)
C4	N1	Li2¹	97.62(11)	Li1³	Li2	Li1²	57.96(8)
C6	N1	C4	112.34(13)	Li1³	Li2	Li1	78.30(12)
C6	N1	Li2¹	109.02(13)	O1	Li1	O1¹	122.33(13)
C5	N1	C4	108.61(14)	O1	Li1	O2	129.04(14)
C5	N1	C6	108.99(14)	O1	Li1	Li2³	149.00(14)
C5	N1	Li2¹	119.88(14)	O1¹	Li1	Li2³	50.79(9)
O1	C1	C4	110.39(12)	O1	Li1	Li2¹	30.15(7)
O1	C1	C3	110.09(12)	O1¹	Li1	Li2¹	92.20(10)
O1	C1	C2	110.96(12)	O1	Li1	Li2	104.70(12)
C3	C1	C4	106.68(13)	O1¹	Li1	Li2	97.90(10)
C3	C1	C2	106.38(13)	O1¹	Li1	Li1¹	38.70(8)
C2	C1	C4	112.16(13)	O1¹	Li1	Li1³	69.44(9)
N1	C4	C1	115.78(12)	O1	Li1	Li1³	91.66(9)
N1	C4	Li2¹	49.85(9)	O1¹	Li1	Li1²	109.90(9)
C1	C4	Li2¹	77.30(10)	O1	Li1	Li1¹	85.87(12)
O2	C7	C8	115.15(16)	O1	Li1	Li1²	40.33(10)
O1²	Li2	N1²	86.75(11)	O2	Li1	O1¹	100.65(12)
O1²	Li2	C4²	59.76(8)	O2	Li1	Li2	37.89(7)
O1²	Li2	Li2³	113.03(8)	O2	Li1	Li2³	50.54(9)
O1²	Li2	Li1	81.75(10)	O2	Li1	Li2¹	149.53(12)
O1²	Li2	Li1²	28.38(6)	O2	Li1	Li1¹	122.21(13)
O1²	Li2	Li1³	49.38(9)	O2	Li1	Li1³	78.15(8)
O2	Li2	O1²	117.21(13)	O2	Li1	Li1²	103.10(12)
O2³	Li2	O1²	96.79(11)	Li2³	Li1	Li2¹	130.19(12)
O2	Li2	O2³	96.93(12)	Li2³	Li1	Li2	54.44(11)
O2³	Li2	N1²	122.30(13)	Li2	Li1	Li2¹	113.34(10)
O2	Li2	N1²	132.01(14)	Li2³	Li1	Li1¹	75.61(10)
O2³	Li2	C4²	104.60(11)	Li2¹	Li1	Li1³	80.79(6)
O2	Li2	C4²	158.45(13)	Li2³	Li1	Li1²	109.50(10)
O2	Li2	Li2³	49.16(9)	Li2³	Li1	Li1³	57.34(8)
O2³	Li2	Li2³	47.88(9)	Li2	Li1	Li1³	44.36(7)
O2³	Li2	Li1	91.07(10)	Li1¹	Li1	Li2	96.74(8)
O2	Li2	Li1³	109.41(12)	Li1²	Li1	Li2	68.52(9)
O2³	Li2	Li1²	103.17(10)	Li1¹	Li1	Li2¹	56.96(9)
O2	Li2	Li1²	88.88(10)	Li1²	Li1	Li2¹	46.44(9)
O2	Li2	Li1	37.11(7)	Li1²	Li1	Li1³	53.23(4)
O2³	Li2	Li1³	48.05(8)	Li1¹	Li1	Li1³	53.23(4)
N1²	Li2	C4²	32.52(6)	Li1¹	Li1	Li1²	73.55(8)

Table 5 Bond Angles for mo_B0334_0m.

Atom

Angle/˚

Atom

Angle/˚

Li2¹

112.47(11)

N1²

Li2

Li2³

157.56(9)

Li1²

115.43(11)

N1²

Li2

Li1³

117.16(13)

Li1

118.81(11)

N1²

Li2

Li1

145.84(12)

Li1²

Li2¹

79.84(11)

N1²

Li2

Li1²

105.76(11)

Li1

Li2¹

121.47(12)

C4²

Li2

Li1

139.51(11)

Li1

Li1²

100.98(13)

C4²

Li2

Li1²

85.35(8)

Li2

123.92(13)

Li2³

Li2

C4²

152.20(16)

Li2³

130.14(13)

Li2³

Li2

Li1

52.57(9)

Li1

121.59(13)

Li2³

Li2

Li1²

96.56(6)

Li2

Li2³

82.96(12)

Li1³

Li2

C4²

84.94(10)

Li1

Li2

105.00(11)

Li1³

Li2

Li2³

72.99(10)

Li1

Li2³

81.40(11)

Li1

Li2

Li1²

54.52(7)

Li2¹

97.62(11)

Li1³

Li2

Li1²

57.96(8)

112.34(13)

Li1³

Li2

Li1

78.30(12)

Li2¹

109.02(13)

Li1

O1¹

122.33(13)

108.61(14)

Li1

129.04(14)

108.99(14)

Li1

Li2³

149.00(14)

Li2¹

119.88(14)

O1¹

Li1

Li2³

50.79(9)

110.39(12)

Li1

Li2¹

30.15(7)

110.09(12)

O1¹

Li1

Li2¹

92.20(10)

110.96(12)

Li1

Li2

104.70(12)

106.68(13)

O1¹

Li1

Li2

97.90(10)

106.38(13)

O1¹

Li1

Li1¹

38.70(8)

112.16(13)

O1¹

Li1

Li1³

69.44(9)

115.78(12)

Li1

Li1³

91.66(9)

Li2¹

49.85(9)

O1¹

Li1

Li1²

109.90(9)

Li2¹

77.30(10)

Li1

Li1¹

85.87(12)

115.15(16)

Li1

Li1²

40.33(10)

O1²

Li2

N1²

86.75(11)

Li1

O1¹

100.65(12)

O1²

Li2

C4²

59.76(8)

Li1

Li2

37.89(7)

O1²

Li2

Li2³

113.03(8)

Li1

Li2³

50.54(9)

O1²

Li2

Li1

81.75(10)

Li1

Li2¹

149.53(12)

O1²

Li2

Li1²

28.38(6)

Li1

Li1¹

122.21(13)

O1²

Li2

Li1³

49.38(9)

Li1

Li1³

78.15(8)

Li2

O1²

117.21(13)

Li1

Li1²

103.10(12)

O2³

Li2

O1²

96.79(11)

Li2³

Li1

Li2¹

130.19(12)

Li2

O2³

96.93(12)

Li2³

Li1

Li2

54.44(11)

O2³

Li2

N1²

122.30(13)

Li2

Li1

Li2¹

113.34(10)

Li2

N1²

132.01(14)

Li2³

Li1

Li1¹

75.61(10)

O2³

Li2

C4²

104.60(11)

Li2¹

Li1

Li1³

80.79(6)

Li2

C4²

158.45(13)

Li2³

Li1

Li1²

109.50(10)

Li2

Li2³

49.16(9)

Li2³

Li1

Li1³

57.34(8)

O2³

Li2

Li2³

47.88(9)

Li2

Li1

Li1³

44.36(7)

O2³

Li2

Li1

91.07(10)

Li1¹

Li1

Li2

96.74(8)

Li2

Li1³

109.41(12)

Li1²

Li1

Li2

68.52(9)

O2³

Li2

Li1²

103.17(10)

Li1¹

Li1

Li2¹

56.96(9)

Li2

Li1²

88.88(10)

Li1²

Li1

Li2¹

46.44(9)

Li2

Li1

37.11(7)

Li1²

Li1

Li1³

53.23(4)

O2³

Li2

Li1³

48.05(8)

Li1¹

Li1

Li1³

53.23(4)

N1²

Li2

C4²

32.52(6)

Li1¹

Li1

Li1²

73.55(8)

Table 6 Torsion Angles for mo_B0334_0m.
A	B	C	D	Angle/˚	A	B	C	D	Angle/˚
O1	C1	C4	N1	-34.79(17)	Li2¹	O1	Li1	Li1³	-84.72(16)
O1	C1	C4	Li2¹	-2.23(11)	Li2¹	O1	Li1	Li1²	-68.37(14)
C1	O1	Li1	O1¹	-149.79(14)	Li2	O2	C7	C8	46.0(2)
C1	O1	Li1	O2	67.6(2)	Li2²	O2	C7	C8	-66.0(2)
C1	O1	Li1	Li2¹	-147.99(18)	Li2	O2	Li1	O1	59.3(2)
C1	O1	Li1	Li2²	143.7(2)	Li2²	O2	Li1	O1	139.63(19)
C1	O1	Li1	Li2	100.69(13)	Li2	O2	Li1	O1¹	-89.20(12)
C1	O1	Li1	Li1³	127.29(12)	Li2²	O2	Li1	O1¹	-8.92(11)
C1	O1	Li1	Li1²	143.64(10)	Li2²	O2	Li1	Li2¹	104.4(3)
C1	O1	Li1	Li1¹	-163.42(10)	Li2	O2	Li1	Li2¹	24.2(3)
C3	C1	C4	N1	-154.39(13)	Li2²	O2	Li1	Li2	80.28(12)
C3	C1	C4	Li2¹	-121.83(12)	Li2	O2	Li1	Li2²	-80.28(12)
C6	N1	C4	C1	-70.86(17)	Li2²	O2	Li1	Li1³	104.62(11)
C6	N1	C4	Li2¹	-114.23(15)	Li2	O2	Li1	Li1³	24.34(13)
C2	C1	C4	N1	89.51(16)	Li2²	O2	Li1	Li1¹	25.98(14)
C2	C1	C4	Li2¹	122.07(13)	Li2	O2	Li1	Li1¹	-54.30(16)
C5	N1	C4	C1	168.50(14)	Li2	O2	Li1	Li1²	-23.07(11)
C5	N1	C4	Li2¹	125.13(16)	Li2²	O2	Li1	Li1²	57.21(10)
C7	O2	Li1	O1¹	123.34(15)	Li2¹	N1	C4	C1	43.38(15)
C7	O2	Li1	O1	-88.1(2)	Li1	O1	C1	C4	153.97(13)
C7	O2	Li1	Li2²	132.25(16)	Li1³	O1	C1	C4	-85.89(14)
C7	O2	Li1	Li2	-147.46(18)	Li1³	O1	C1	C3	31.63(17)
C7	O2	Li1	Li2¹	-123.3(2)	Li1	O1	C1	C3	-88.51(16)
C7	O2	Li1	Li1¹	158.24(14)	Li1	O1	C1	C2	28.99(18)
C7	O2	Li1	Li1³	-123.13(13)	Li1³	O1	C1	C2	149.13(13)
C7	O2	Li1	Li1²	-170.53(13)	Li1³	O1	Li1	O1¹	82.92(8)
Li2¹	O1	C1	C4	3.26(16)	Li1³	O1	Li1	O2	-59.7(2)
Li2¹	O1	C1	C3	120.78(14)	Li1³	O1	Li1	Li2	-26.60(13)
Li2¹	O1	C1	C2	-121.72(14)	Li1³	O1	Li1	Li2¹	84.72(16)
Li2¹	O1	Li1	O1¹	-1.8(2)	Li1³	O1	Li1	Li2²	16.5(3)
Li2¹	O1	Li1	O2	-144.43(15)	Li1³	O1	Li1	Li1¹	69.30(8)
Li2¹	O1	Li1	Li2	-111.32(15)	Li1³	O1	Li1	Li1²	16.35(9)
Li2¹	O1	Li1	Li2²	-68.3(3)	Li1	O2	C7	C8	-172.76(16)
Li2¹	O1	Li1	Li1¹	-15.42(14)

Table 6 Torsion Angles for mo_B0334_0m.

Angle/˚

-34.79(17)

Li2¹

Li1

Li1³

-84.72(16)

Li2¹

-2.23(11)

Li2¹

Li1

Li1²

-68.37(14)

Li1

O1¹

-149.79(14)

Li2

46.0(2)

Li1

67.6(2)

Li2²

-66.0(2)

Li1

Li2¹

-147.99(18)

Li2

Li1

59.3(2)

Li1

Li2²

143.7(2)

Li2²

Li1

139.63(19)

Li1

Li2

100.69(13)

Li2

Li1

O1¹

-89.20(12)

Li1

Li1³

127.29(12)

Li2²

Li1

O1¹

-8.92(11)

Li1

Li1²

143.64(10)

Li2²

Li1

Li2¹

104.4(3)

Li1

Li1¹

-163.42(10)

Li2

Li1

Li2¹

24.2(3)

-154.39(13)

Li2²

Li1

Li2

80.28(12)

Li2¹

-121.83(12)

Li2

Li1

Li2²

-80.28(12)

-70.86(17)

Li2²

Li1

Li1³

104.62(11)

Li2¹

-114.23(15)

Li2

Li1

Li1³

24.34(13)

89.51(16)

Li2²

Li1

Li1¹

25.98(14)

Li2¹

122.07(13)

Li2

Li1

Li1¹

-54.30(16)

168.50(14)

Li2

Li1

Li1²

-23.07(11)

Li2¹

125.13(16)

Li2²

Li1

Li1²

57.21(10)

Li1

O1¹

123.34(15)

Li2¹

43.38(15)

Li1

-88.1(2)

Li1

153.97(13)

Li1

Li2²

132.25(16)

Li1³

-85.89(14)

Li1

Li2

-147.46(18)

Li1³

31.63(17)

Li1

Li2¹

-123.3(2)

Li1

-88.51(16)

Li1

Li1¹

158.24(14)

Li1

28.99(18)

Li1

Li1³

-123.13(13)

Li1³

149.13(13)

Li1

Li1²

-170.53(13)

Li1³

Li1

O1¹

82.92(8)

Li2¹

3.26(16)

Li1³

Li1

-59.7(2)

Li2¹

120.78(14)

Li1³

Li1

Li2

-26.60(13)

Li2¹

-121.72(14)

Li1³

Li1

Li2¹

84.72(16)

Li2¹

Li1

O1¹

-1.8(2)

Li1³

Li1

Li2²

16.5(3)

Li2¹

Li1

-144.43(15)

Li1³

Li1

Li1¹

69.30(8)

Li2¹

Li1

Li2

-111.32(15)

Li1³

Li1

Li1²

16.35(9)

Li2¹

Li1

Li2²

-68.3(3)

Li1

-172.76(16)

Li2¹

Li1

Li1¹

-15.42(14)

Table 7 Hydrogen Atom Coordinates (Å×10⁴) and Isotropic Displacement Parameters (Å²×10³) for mo_B0334_0m.
Atom	x	y	z	U(eq)
H3A	4760	4571	7995	50
H3B	4627	5765	7730	50
H3C	4263	4908	6936	50
H6A	1721	6257	9883	60
H6B	1136	5298	10379	60
H6C	1322	5335	9181	60
H2A	2596	5703	6843	49
H2B	2902	6557	7663	49
H2C	1894	5870	7827	49
H8A	2827	4806	3435	74
H8B	2256	3724	3568	74
H8C	3459	3820	3810	74
H5A	3618	4789	11108	70
H5B	2451	4853	11489	70
H5C	3039	5875	11143	70
H7A	3082	4919	5166	51
H7B	1883	4808	4928	51
H4A	3460(15)	6142(16)	9361(14)	40(5)
H4B	4059(15)	5024(14)	9528(13)	32(5)

Table 7 Hydrogen Atom Coordinates (Å×10⁴) and Isotropic Displacement Parameters (Å²×10³) for mo_B0334_0m.

Atom

U(eq)

H3A

4760

4571

7995

H3B

4627

5765

7730

H3C

4263

4908

6936

H6A

1721

6257

9883

H6B

1136

5298

10379

H6C

1322

5335

9181

H2A

2596

5703

6843

H2B

2902

6557

7663

H2C

1894

5870

7827

H8A

2827

4806

3435

H8B

2256

3724

3568

H8C

3459

3820

3810

H5A

3618

4789

11108

H5B

2451

4853

11489

H5C

3039

5875

11143

H7A

3082

4919

5166

H7B

1883

4808

4928

H4A

3460(15)

6142(16)

9361(14)

40(5)

H4B

4059(15)

5024(14)

9528(13)

32(5)

Experimental

Single crystals of C₈H₁₉Li₂NO₂ [mo_B0334_0m] were []. A suitable crystal was selected and [] on a Bruker APEX-II CCD diffractometer. The crystal was kept at 99.99 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 XL [3] refinement package using Least Squares minimisation.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341.
Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G.L., De Caro, L., Giacovazzo, C., Polidori, G., Siliqi, D., Spagna, R. (2007). J. Appl. Cryst. 40, 609-613.
Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Crystal structure determination of [mo_B0334_0m]

Crystal Data for C₈H₁₉Li₂NO₂ (M =175.12 g/mol): tetragonal, space group P4₂/n (no. 86), a = 12.998(4) Å, c = 13.199(4) Å, V = 2230.1(15) Å³, Z = 8, T = 99.99 K, μ(MoKα) = 0.069 mm^-1, Dcalc = 1.043 g/cm³, 7719 reflections measured (5.4° ≤ 2Θ ≤ 51.986°), 2175 unique (R_int = 0.0264, R_sigma = 0.0247) which were used in all calculations. The final R₁ was 0.0440 (I > 2σ(I)) and wR₂ was 0.1190 (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:
 C7(H7A,H7B)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C2(H2A,H2B,H2C), C8(H8A,H8B,H8C), C5(H5A,
 H5B,H5C)

This report has been created with Olex2, compiled on 2015.09.30 svn.r3233 for OlexSys. Please let us know if there are any errors or if you would like to have additional features.