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The title compound, [Li3(C4F9O)3(C3H6O)3], features an open Li/O cube with an Li ion missing at one corner. Three of the four bridging O atoms of the cube carry a fluorinated tert-butyl residue, whereas the fourth is part of an acetone mol­ecule. Two of the Li atoms are further bonded to a non-bridging acetone mol­ecule. Two of the lithium ion coordination geometries are very distorted LiO4 tetra­hedra; the third could be described as a very distorted LiO3 T-shape with two distant F-atom neighbours. The Li...Li contact distances for the three-coordinate Li+ ion [2.608 (14) and 2.631 (12) Å] are much shorter that the contact distance [2.940 (13) Å] between the tetra­hedrally coordinated species.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536810044685/hb5716sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536810044685/hb5716Isup2.hkl
Contains datablock I

CCDC reference: 802961

Key indicators

  • Single-crystal X-ray study
  • T = 173 K
  • Mean [sigma](C-C) = 0.012 Å
  • R factor = 0.100
  • wR factor = 0.313
  • Data-to-parameter ratio = 12.9

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.57 Ratio
Author Response: The trifluoromethyl groups show increased atomic motions but no model could be found to refine these groups as disordered.
PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for        C1C
Author Response: This atom is bonded to atoms with increased atomic motions.

Alert level B PLAT213_ALERT_2_B Atom F22 has ADP max/min Ratio ..... 4.20 prola PLAT213_ALERT_2_B Atom F31 has ADP max/min Ratio ..... 4.50 prola PLAT230_ALERT_2_B Hirshfeld Test Diff for F92 -- C91 .. 7.95 su PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C3
Author Response: This atom is bonded to atoms with increased atomic motions.
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C11
Author Response: This atom is bonded to atoms with increased atomic motions.
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C21
Author Response: This atom is bonded to atoms with increased atomic motions.
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C31
Author Response: This atom is bonded to atoms with increased atomic motions.
PLAT340_ALERT_3_B Low Bond Precision on  C-C Bonds (x 1000) Ang ..         12
PLAT910_ALERT_3_B Missing # of FCF Reflections Below Th(Min) .....         16

Alert level C RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.313 PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 47 Perc. PLAT084_ALERT_2_C High wR2 Value ................................. 0.31 PLAT213_ALERT_2_C Atom F13 has ADP max/min Ratio ..... 3.70 prola PLAT220_ALERT_2_C Large Non-Solvent F Ueq(max)/Ueq(min) ... 3.22 Ratio
Author Response: The trifluoromethyl groups show increased atomic motions but no model could be found to refine these groups as disordered.
PLAT230_ALERT_2_C Hirshfeld Test Diff for    F73    --  C71     ..       5.39 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for    F81    --  C81     ..       6.67 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for    F91    --  C91     ..       5.53 su
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C1
Author Response: This atom is bonded to atoms with increased atomic motions.
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C1A
Author Response: This atom is bonded to atoms with increased atomic motions.
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C1B
Author Response: This atom is bonded to atoms with increased atomic motions.
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C2
Author Response: This atom is bonded to atoms with increased atomic motions.
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C41
Author Response: This atom is bonded to atoms with increased atomic motions.
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C51
Author Response: This atom is bonded to atoms with increased atomic motions.
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C61
Author Response: This atom is bonded to atoms with increased atomic motions.
PLAT362_ALERT_2_C Short  C(sp3)-C(sp2) Bond  C1C    -   C2C    ...       1.41 Ang.
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          5
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          3
PLAT234_ALERT_4_C Large Hirshfeld Difference F11    --  C11     ..       0.21 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference F12    --  C11     ..       0.16 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference F71    --  C71     ..       0.16 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C1     --  C31     ..       0.16 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C3     --  C71     ..       0.15 Ang.
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600        110

Alert level G PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.16 PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 18
2 ALERT level A = In general: serious problem 9 ALERT level B = Potentially serious problem 24 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 24 ALERT type 2 Indicator that the structure model may be wrong or deficient 6 ALERT type 3 Indicator that the structure quality may be low 7 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Comment top

Weakly coordinating anions have gained prominence in wide areas of application in research laboratories and industry. One approach is to create such anions by tetrasubstitution of triele derivatives with perfluorinated alkoxides as [OC(CF3)3]- (Reisinger et al., 2007) or with siloxides [OSiR3]- (R = alkyl) (Kern et al., 2008; Lerner et al., 2005, 2002). In this paper we report the crystal structure of the adduct of Li[OC(CF3)3] with acetone, [Li(OC(CH3)2]3[OC(CF3)3]3, (I). According to a literature procedure (Reisinger et al., 2007), Li[OC(CF3)3] was easily accessible from the reaction of HOC(CF3)3 with LiH. Single crystals of (I) were obtained by recrystallization from acetone. Only one comparabel cage structure was found in the Cambridge Crystallographic Database, i.e.3-1,1-diphenylethoxo)-tris(µ2-1,1-diphenylethoxo)-bis(1,1-diphenylethoxy)-tri-magnesium toluene solvate (Zechmann et al., 2001). The title compound features an open Li—O cube with an Li ion missing at one corner. Three of the four bridging O atoms carry a tert.-butyl residue whereas the fourth is part of an acetone molecule. The two four-coordinated Li atoms are further bonded to an acetone molecule. This is the first example of such an Li—O sceleton and only one comparable structure was determined up to now containing Mg instead of Li as metal atoms.

Related literature top

For background to weakly coordinating ligands, see: Kern et al. (2008); Reisinger et al. (2007); Lerner et al. (2002, 2005). For a comparable cage structure with an Mg/O skeleton, see: Zechmann et al. (2001).

Experimental top

LiH (0.34 g, 43.7 mmol) and Et2O (100 ml) were combined under an N2 atmosphere. Li[OC(CF3)3] (6.1 ml, 43.8 mmol) was added dropwise at ambient temperature. After 1 h at ambient temperature, the solution was heated under reflux for 2 h. Colourless blocks of (I) were obtained by recrystallization from acetone Yield: 6.1 g (50%).

Refinement top

H atoms were located in a difference map, but geometrically positioned and refined using a riding model with fixed individual displacement parameters [U(H) = 1.2 Ueq(C,N)] and with N—H = 0.88Å and C—H = 0.95 Å. The highest peak (2.75 e Å-3) in the final difference electron density map is at 1.36Å from Br1.

Structure description top

Weakly coordinating anions have gained prominence in wide areas of application in research laboratories and industry. One approach is to create such anions by tetrasubstitution of triele derivatives with perfluorinated alkoxides as [OC(CF3)3]- (Reisinger et al., 2007) or with siloxides [OSiR3]- (R = alkyl) (Kern et al., 2008; Lerner et al., 2005, 2002). In this paper we report the crystal structure of the adduct of Li[OC(CF3)3] with acetone, [Li(OC(CH3)2]3[OC(CF3)3]3, (I). According to a literature procedure (Reisinger et al., 2007), Li[OC(CF3)3] was easily accessible from the reaction of HOC(CF3)3 with LiH. Single crystals of (I) were obtained by recrystallization from acetone. Only one comparabel cage structure was found in the Cambridge Crystallographic Database, i.e.3-1,1-diphenylethoxo)-tris(µ2-1,1-diphenylethoxo)-bis(1,1-diphenylethoxy)-tri-magnesium toluene solvate (Zechmann et al., 2001). The title compound features an open Li—O cube with an Li ion missing at one corner. Three of the four bridging O atoms carry a tert.-butyl residue whereas the fourth is part of an acetone molecule. The two four-coordinated Li atoms are further bonded to an acetone molecule. This is the first example of such an Li—O sceleton and only one comparable structure was determined up to now containing Mg instead of Li as metal atoms.

For background to weakly coordinating ligands, see: Kern et al. (2008); Reisinger et al. (2007); Lerner et al. (2002, 2005). For a comparable cage structure with an Mg/O skeleton, see: Zechmann et al. (2001).

Computing details top

Data collection: X-AREA (Stoe & Cie, 2001); cell refinement: X-AREA (Stoe & Cie, 2001); data reduction: X-AREA (Stoe & Cie, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: XP (Sheldrick, 2008); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

Figures top
[Figure 1] Fig. 1. Perspective view of the title compound with displacement ellipsoids drawn at the 20% probability level; H atoms are omitted for clarity.
µ2-Acetone-diacetone[µ3-tris(trifluoromethyl)methanolato]bis[µ2- tris(trifluoromethyl)methanolato]trilithium top
Crystal data top
[Li3(C4F9O)3(C3H6O)3]F(000) = 1776
Mr = 900.17Dx = 1.675 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 9264 reflections
a = 20.6939 (17) Åθ = 3.5–25.0°
b = 11.594 (1) ŵ = 0.21 mm1
c = 15.2211 (13) ÅT = 173 K
β = 102.246 (7)°Block, colourless
V = 3568.8 (5) Å30.17 × 0.12 × 0.08 mm
Z = 4
Data collection top
Stoe IPDS-II two-circle
diffractometer
3143 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.097
Graphite monochromatorθmax = 25.7°, θmin = 3.5°
ω scansh = 2425
26210 measured reflectionsk = 1414
6696 independent reflectionsl = 1818
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.100Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.313H-atom parameters constrained
S = 1.02 w = 1/[σ2(Fo2) + (0.1624P)2 + 1.3913P]
where P = (Fo2 + 2Fc2)/3
6696 reflections(Δ/σ)max < 0.001
520 parametersΔρmax = 0.65 e Å3
0 restraintsΔρmin = 0.43 e Å3
Crystal data top
[Li3(C4F9O)3(C3H6O)3]V = 3568.8 (5) Å3
Mr = 900.17Z = 4
Monoclinic, P21/cMo Kα radiation
a = 20.6939 (17) ŵ = 0.21 mm1
b = 11.594 (1) ÅT = 173 K
c = 15.2211 (13) Å0.17 × 0.12 × 0.08 mm
β = 102.246 (7)°
Data collection top
Stoe IPDS-II two-circle
diffractometer
3143 reflections with I > 2σ(I)
26210 measured reflectionsRint = 0.097
6696 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.1000 restraints
wR(F2) = 0.313H-atom parameters constrained
S = 1.02Δρmax = 0.65 e Å3
6696 reflectionsΔρmin = 0.43 e Å3
520 parameters
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Li10.6834 (4)0.5080 (8)0.4511 (6)0.043 (2)
Li20.7494 (4)0.4245 (8)0.6049 (6)0.041 (2)
Li30.8063 (5)0.6077 (8)0.5565 (7)0.049 (2)
O10.71434 (17)0.5853 (3)0.5708 (3)0.0415 (9)
O20.83726 (17)0.4753 (4)0.6246 (3)0.0462 (10)
O30.69334 (17)0.3574 (3)0.5022 (2)0.0397 (9)
C10.6790 (3)0.6422 (6)0.6218 (5)0.0565 (17)
C20.8939 (3)0.4303 (7)0.6738 (5)0.0590 (18)
C30.6702 (3)0.2515 (5)0.4868 (4)0.0413 (13)
C110.7219 (5)0.6635 (11)0.7182 (7)0.103 (4)
C210.6158 (5)0.5731 (9)0.6284 (9)0.102 (4)
C310.6578 (5)0.7626 (9)0.5792 (8)0.093 (3)
C410.9234 (4)0.3436 (9)0.6161 (9)0.096 (3)
C510.8799 (4)0.3704 (9)0.7572 (6)0.087 (3)
C610.9451 (4)0.5287 (10)0.7049 (7)0.090 (3)
C710.6859 (6)0.1984 (8)0.4035 (7)0.100 (3)
C810.6918 (5)0.1737 (7)0.5691 (5)0.080 (3)
C910.5902 (4)0.2547 (8)0.4709 (7)0.081 (2)
O1A0.77526 (18)0.5481 (3)0.4267 (3)0.0426 (9)
C1A0.8023 (3)0.5270 (5)0.3646 (4)0.0457 (14)
C2A0.7665 (4)0.4695 (7)0.2816 (4)0.0616 (18)
H2A10.77990.38840.28230.092*
H2A20.77710.50790.22900.092*
H2A30.71880.47420.27840.092*
C3A0.8728 (4)0.5568 (10)0.3705 (6)0.091 (3)
H3A10.88970.59880.42660.136*
H3A20.87670.60550.31920.136*
H3A30.89850.48600.36960.136*
O1B0.6189 (2)0.5421 (4)0.3439 (3)0.0604 (12)
C1B0.5674 (3)0.5583 (6)0.2902 (4)0.0493 (15)
C2B0.5452 (4)0.4790 (7)0.2126 (5)0.0660 (19)
H2B10.57610.41410.21700.099*
H2B20.54420.52080.15640.099*
H2B30.50090.45000.21340.099*
C3B0.5244 (4)0.6581 (8)0.2999 (5)0.073 (2)
H3B10.49010.63350.33130.110*
H3B20.50370.68750.24020.110*
H3B30.55120.71900.33450.110*
O1C0.8575 (2)0.7423 (4)0.5414 (4)0.0727 (14)
C1C0.8808 (4)0.8329 (7)0.5301 (5)0.0657 (19)
C2C0.8563 (11)0.9436 (12)0.5431 (17)0.227 (11)
H2C10.81370.95500.50140.340*
H2C20.88781.00200.53180.340*
H2C30.85040.95060.60510.340*
C3C0.9489 (5)0.8424 (11)0.5096 (8)0.117 (4)
H3C10.96860.76540.51070.176*
H3C20.97680.89120.55500.176*
H3C30.94540.87680.45000.176*
F110.7411 (4)0.5655 (9)0.7591 (5)0.155 (3)
F120.7768 (3)0.7193 (6)0.7103 (5)0.133 (3)
F130.6917 (5)0.7303 (13)0.7659 (6)0.256 (7)
F210.5782 (2)0.5577 (6)0.5466 (6)0.140 (3)
F220.5812 (5)0.6268 (7)0.6783 (9)0.242 (7)
F230.6347 (5)0.4709 (6)0.6642 (5)0.149 (3)
F310.6204 (6)0.8171 (7)0.6263 (8)0.233 (6)
F320.7082 (4)0.8271 (5)0.5731 (5)0.128 (2)
F330.6231 (4)0.7495 (7)0.4977 (6)0.149 (3)
F410.9860 (3)0.3125 (6)0.6548 (6)0.138 (3)
F420.9217 (4)0.3780 (7)0.5360 (5)0.139 (3)
F430.8883 (3)0.2450 (6)0.6095 (6)0.141 (3)
F510.9265 (3)0.2930 (6)0.7959 (4)0.131 (2)
F520.8751 (3)0.4476 (7)0.8223 (4)0.135 (3)
F530.8223 (3)0.3172 (6)0.7409 (4)0.1077 (19)
F610.9188 (3)0.6205 (6)0.7306 (5)0.117 (2)
F620.9717 (2)0.5628 (6)0.6347 (5)0.118 (2)
F630.9970 (2)0.4962 (6)0.7679 (4)0.131 (3)
F710.7528 (3)0.2176 (5)0.4061 (4)0.116 (2)
F720.6800 (5)0.0836 (5)0.3979 (5)0.152 (3)
F730.6503 (3)0.2477 (5)0.3268 (3)0.1021 (18)
F810.7605 (3)0.1430 (5)0.5695 (4)0.1074 (19)
F820.6600 (3)0.0768 (4)0.5725 (3)0.0832 (14)
F830.6956 (2)0.2306 (4)0.6451 (2)0.0793 (13)
F910.5672 (2)0.3351 (5)0.4146 (4)0.0982 (18)
F920.5740 (3)0.2663 (5)0.5522 (4)0.0981 (16)
F930.5642 (3)0.1539 (5)0.4341 (4)0.121 (2)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Li10.038 (5)0.045 (5)0.045 (5)0.002 (4)0.008 (4)0.005 (4)
Li20.037 (4)0.044 (5)0.041 (5)0.004 (4)0.009 (4)0.003 (4)
Li30.039 (5)0.041 (5)0.071 (6)0.009 (4)0.023 (4)0.016 (5)
O10.0337 (18)0.036 (2)0.059 (2)0.0016 (16)0.0205 (17)0.0120 (17)
O20.0281 (18)0.058 (3)0.049 (2)0.0018 (18)0.0005 (16)0.0015 (19)
O30.0357 (18)0.031 (2)0.050 (2)0.0061 (16)0.0046 (16)0.0028 (16)
C10.048 (3)0.047 (4)0.083 (5)0.001 (3)0.033 (3)0.018 (3)
C20.034 (3)0.075 (5)0.063 (4)0.002 (3)0.001 (3)0.011 (3)
C30.046 (3)0.034 (3)0.041 (3)0.004 (2)0.003 (2)0.005 (2)
C110.083 (6)0.133 (9)0.098 (7)0.018 (7)0.032 (5)0.068 (7)
C210.094 (7)0.086 (7)0.154 (10)0.017 (5)0.090 (7)0.061 (7)
C310.076 (6)0.077 (6)0.137 (9)0.030 (5)0.047 (6)0.022 (6)
C410.065 (5)0.085 (7)0.139 (9)0.029 (5)0.025 (5)0.016 (6)
C510.060 (5)0.104 (7)0.084 (6)0.012 (5)0.013 (4)0.030 (5)
C610.039 (4)0.098 (7)0.120 (7)0.017 (4)0.015 (4)0.022 (6)
C710.153 (10)0.068 (6)0.093 (7)0.007 (6)0.059 (7)0.008 (5)
C810.114 (7)0.057 (5)0.063 (5)0.021 (5)0.002 (4)0.011 (4)
C910.055 (4)0.072 (5)0.110 (7)0.019 (4)0.001 (4)0.004 (5)
O1A0.0373 (19)0.042 (2)0.048 (2)0.0021 (17)0.0095 (17)0.0005 (18)
C1A0.042 (3)0.046 (3)0.052 (3)0.007 (3)0.015 (3)0.005 (3)
C2A0.067 (4)0.070 (5)0.053 (4)0.006 (4)0.023 (3)0.013 (3)
C3A0.052 (4)0.138 (9)0.089 (6)0.009 (5)0.034 (4)0.018 (6)
O1B0.041 (2)0.067 (3)0.069 (3)0.007 (2)0.003 (2)0.028 (2)
C1B0.037 (3)0.053 (4)0.061 (4)0.003 (3)0.017 (3)0.027 (3)
C2B0.058 (4)0.068 (5)0.072 (5)0.001 (4)0.014 (3)0.016 (4)
C3B0.059 (4)0.096 (6)0.066 (4)0.030 (4)0.015 (3)0.019 (4)
O1C0.064 (3)0.051 (3)0.102 (4)0.018 (2)0.015 (3)0.007 (3)
C1C0.089 (5)0.053 (4)0.059 (4)0.008 (4)0.024 (4)0.004 (3)
C2C0.27 (2)0.089 (10)0.40 (3)0.021 (12)0.23 (2)0.007 (14)
C3C0.094 (7)0.132 (10)0.125 (9)0.039 (7)0.025 (6)0.014 (7)
F110.136 (6)0.219 (9)0.121 (5)0.050 (6)0.052 (4)0.078 (6)
F120.098 (4)0.109 (5)0.167 (6)0.001 (4)0.024 (4)0.076 (4)
F130.181 (8)0.435 (18)0.142 (6)0.133 (10)0.012 (6)0.161 (9)
F210.051 (3)0.113 (5)0.246 (9)0.016 (3)0.006 (4)0.059 (5)
F220.220 (9)0.161 (7)0.438 (16)0.106 (7)0.279 (11)0.176 (9)
F230.260 (9)0.075 (4)0.150 (5)0.073 (5)0.132 (6)0.033 (4)
F310.352 (14)0.116 (6)0.310 (12)0.140 (8)0.244 (12)0.044 (7)
F320.170 (6)0.059 (3)0.166 (6)0.030 (4)0.060 (5)0.004 (3)
F330.122 (5)0.146 (6)0.162 (6)0.042 (5)0.009 (5)0.050 (5)
F410.059 (3)0.135 (5)0.215 (7)0.045 (3)0.020 (4)0.038 (5)
F420.140 (6)0.174 (7)0.121 (5)0.076 (5)0.070 (4)0.008 (5)
F430.097 (4)0.081 (4)0.234 (8)0.025 (3)0.009 (5)0.045 (5)
F510.094 (4)0.149 (6)0.133 (5)0.008 (4)0.013 (3)0.075 (4)
F520.133 (5)0.202 (8)0.064 (3)0.030 (5)0.008 (3)0.013 (4)
F530.081 (3)0.130 (5)0.110 (4)0.028 (3)0.014 (3)0.037 (3)
F610.078 (3)0.093 (4)0.161 (6)0.029 (3)0.017 (3)0.035 (4)
F620.051 (3)0.131 (5)0.169 (6)0.013 (3)0.014 (3)0.049 (4)
F630.060 (3)0.156 (6)0.146 (5)0.031 (3)0.051 (3)0.038 (4)
F710.132 (5)0.099 (4)0.144 (5)0.005 (4)0.093 (4)0.020 (4)
F720.304 (10)0.055 (3)0.136 (5)0.038 (4)0.133 (6)0.041 (3)
F730.175 (5)0.089 (3)0.042 (2)0.014 (4)0.021 (3)0.002 (2)
F810.088 (3)0.087 (4)0.133 (4)0.037 (3)0.007 (3)0.016 (3)
F820.115 (4)0.045 (2)0.086 (3)0.022 (2)0.013 (3)0.019 (2)
F830.117 (4)0.073 (3)0.043 (2)0.010 (3)0.005 (2)0.004 (2)
F910.056 (2)0.097 (4)0.123 (4)0.017 (2)0.023 (3)0.048 (3)
F920.089 (3)0.119 (4)0.103 (4)0.031 (3)0.058 (3)0.017 (3)
F930.117 (4)0.086 (4)0.133 (5)0.065 (3)0.032 (4)0.009 (3)
Geometric parameters (Å, º) top
Li1—O31.905 (10)C51—F521.354 (12)
Li1—O1B1.918 (9)C51—F511.356 (10)
Li1—O12.009 (10)C61—F611.293 (12)
Li1—O1A2.066 (10)C61—F631.333 (9)
Li1—Li22.631 (12)C61—F621.361 (12)
Li1—Li32.940 (13)C71—F721.337 (11)
Li2—Li32.608 (14)C71—F731.367 (12)
Li2—O21.874 (9)C71—F711.395 (13)
Li2—O31.904 (9)C81—F821.309 (9)
Li2—O12.027 (10)C81—F831.319 (9)
Li2—F532.606 (10)C81—F811.464 (11)
Li2—F832.639 (10)C91—F911.287 (10)
Li3—O21.885 (12)C91—F921.355 (11)
Li3—O1C1.928 (11)C91—F931.356 (9)
Li3—O11.977 (10)O1A—C1A1.221 (7)
Li3—O1A2.063 (11)C1A—C2A1.482 (9)
O1—C11.347 (7)C1A—C3A1.483 (9)
O2—C21.355 (7)C2A—H2A10.9800
O3—C31.321 (7)C2A—H2A20.9800
C1—C211.555 (11)C2A—H2A30.9800
C1—C311.563 (13)C3A—H3A10.9800
C1—C111.565 (13)C3A—H3A20.9800
C2—C511.528 (12)C3A—H3A30.9800
C2—C411.542 (13)O1B—C1B1.212 (7)
C2—C611.560 (11)C1B—C3B1.485 (10)
C3—C711.505 (11)C1B—C2B1.490 (10)
C3—C811.531 (9)C2B—H2B10.9800
C3—C911.622 (10)C2B—H2B20.9800
C11—F131.308 (10)C2B—H2B30.9800
C11—F111.315 (14)C3B—H3B10.9800
C11—F121.334 (13)C3B—H3B20.9800
C21—F221.307 (9)C3B—H3B30.9800
C21—F231.329 (14)O1C—C1C1.184 (8)
C21—F211.332 (13)C1C—C2C1.409 (16)
C31—F321.302 (11)C1C—C3C1.509 (13)
C31—F331.303 (12)C2C—H2C10.9800
C31—F311.322 (10)C2C—H2C20.9800
C41—F421.276 (13)C2C—H2C30.9800
C41—F431.346 (12)C3C—H3C10.9800
C41—F411.354 (10)C3C—H3C20.9800
C51—F531.318 (9)C3C—H3C30.9800
O3—Li1—O1B122.1 (5)F32—C31—F31109.5 (10)
O3—Li1—O193.0 (4)F33—C31—F31107.7 (10)
O1B—Li1—O1135.2 (6)F32—C31—C1112.6 (7)
O3—Li1—O1A104.8 (4)F33—C31—C1109.9 (8)
O1B—Li1—O1A107.6 (5)F31—C31—C1110.3 (9)
O1—Li1—O1A86.2 (4)F42—C41—F43106.8 (11)
O3—Li1—Li246.3 (3)F42—C41—F41109.2 (9)
O1B—Li1—Li2165.7 (5)F43—C41—F41104.8 (8)
O1—Li1—Li249.6 (3)F42—C41—C2114.0 (8)
O1A—Li1—Li285.3 (4)F43—C41—C2108.9 (8)
O3—Li1—Li397.6 (4)F41—C41—C2112.5 (9)
O1B—Li1—Li3138.5 (5)F53—C51—F52104.1 (9)
O1—Li1—Li342.1 (3)F53—C51—F51107.6 (8)
O1A—Li1—Li344.6 (3)F52—C51—F51106.0 (7)
Li2—Li1—Li355.5 (3)F53—C51—C2112.3 (6)
O2—Li2—O3131.4 (5)F52—C51—C2111.4 (8)
O2—Li2—O192.0 (4)F51—C51—C2114.8 (8)
O3—Li2—O192.5 (4)F61—C61—F63110.0 (9)
O2—Li2—F5369.2 (3)F61—C61—F62105.4 (8)
O3—Li2—F53127.3 (5)F63—C61—F62104.3 (7)
O1—Li2—F53139.3 (5)F61—C61—C2113.1 (7)
O2—Li2—Li346.3 (3)F63—C61—C2113.8 (8)
O3—Li2—Li3109.5 (5)F62—C61—C2109.6 (8)
O1—Li2—Li348.5 (3)F72—C71—F73109.7 (9)
F53—Li2—Li3113.2 (4)F72—C71—F71103.7 (9)
O2—Li2—Li1109.3 (5)F73—C71—F71108.0 (8)
O3—Li2—Li146.3 (3)F72—C71—C3115.4 (8)
O1—Li2—Li149.0 (3)F73—C71—C3112.0 (8)
F53—Li2—Li1170.6 (5)F71—C71—C3107.5 (8)
Li3—Li2—Li168.3 (4)F82—C81—F83109.3 (7)
O2—Li2—F83132.4 (5)F82—C81—F81106.7 (7)
O3—Li2—F8368.2 (3)F83—C81—F81103.9 (6)
O1—Li2—F83134.2 (4)F82—C81—C3118.4 (6)
F53—Li2—F8367.1 (3)F83—C81—C3112.1 (6)
Li3—Li2—F83175.8 (5)F81—C81—C3105.2 (6)
Li1—Li2—F83110.8 (4)F91—C91—F92114.0 (8)
O2—Li3—O1C126.4 (5)F91—C91—F93107.0 (7)
O2—Li3—O193.2 (5)F92—C91—F93108.0 (7)
O1C—Li3—O1133.3 (6)F91—C91—C3109.7 (7)
O2—Li3—O1A104.7 (5)F92—C91—C3107.9 (6)
O1C—Li3—O1A103.0 (5)F93—C91—C3110.2 (7)
O1—Li3—O1A87.1 (4)C1A—O1A—Li3135.1 (4)
O2—Li3—Li245.9 (3)C1A—O1A—Li1133.2 (5)
O1C—Li3—Li2170.2 (6)Li3—O1A—Li190.8 (4)
O1—Li3—Li250.2 (3)O1A—C1A—C2A121.5 (5)
O1A—Li3—Li286.0 (4)O1A—C1A—C3A120.9 (6)
O2—Li3—Li197.7 (4)C2A—C1A—C3A117.6 (6)
O1C—Li3—Li1133.4 (6)C1A—C2A—H2A1109.5
O1—Li3—Li142.9 (3)C1A—C2A—H2A2109.5
O1A—Li3—Li144.6 (3)H2A1—C2A—H2A2109.5
Li2—Li3—Li156.2 (3)C1A—C2A—H2A3109.5
C1—O1—Li3130.7 (5)H2A1—C2A—H2A3109.5
C1—O1—Li1129.3 (4)H2A2—C2A—H2A3109.5
Li3—O1—Li195.0 (4)C1A—C3A—H3A1109.5
C1—O1—Li2120.8 (5)C1A—C3A—H3A2109.5
Li3—O1—Li281.3 (4)H3A1—C3A—H3A2109.5
Li1—O1—Li281.4 (4)C1A—C3A—H3A3109.5
C2—O2—Li2131.6 (5)H3A1—C3A—H3A3109.5
C2—O2—Li3140.4 (5)H3A2—C3A—H3A3109.5
Li2—O2—Li387.9 (4)C1B—O1B—Li1163.7 (5)
C3—O3—Li2131.4 (4)O1B—C1B—C3B120.9 (7)
C3—O3—Li1140.9 (4)O1B—C1B—C2B121.2 (6)
Li2—O3—Li187.4 (4)C3B—C1B—C2B118.0 (6)
O1—C1—C21110.6 (5)C1B—C2B—H2B1109.5
O1—C1—C31109.7 (6)C1B—C2B—H2B2109.5
C21—C1—C31108.7 (7)H2B1—C2B—H2B2109.5
O1—C1—C11110.3 (6)C1B—C2B—H2B3109.5
C21—C1—C11109.8 (8)H2B1—C2B—H2B3109.5
C31—C1—C11107.6 (8)H2B2—C2B—H2B3109.5
O2—C2—C51109.9 (6)C1B—C3B—H3B1109.5
O2—C2—C41109.7 (6)C1B—C3B—H3B2109.5
C51—C2—C41110.1 (8)H3B1—C3B—H3B2109.5
O2—C2—C61109.8 (6)C1B—C3B—H3B3109.5
C51—C2—C61108.4 (7)H3B1—C3B—H3B3109.5
C41—C2—C61109.0 (7)H3B2—C3B—H3B3109.5
O3—C3—C71113.3 (6)C1C—O1C—Li3170.9 (7)
O3—C3—C81111.7 (5)O1C—C1C—C2C128.1 (10)
C71—C3—C81111.7 (7)O1C—C1C—C3C121.5 (8)
O3—C3—C91109.0 (5)C2C—C1C—C3C110.0 (10)
C71—C3—C91106.3 (7)C1C—C2C—H2C1109.5
C81—C3—C91104.3 (6)C1C—C2C—H2C2109.5
F13—C11—F11112.3 (12)H2C1—C2C—H2C2109.5
F13—C11—F12106.2 (11)C1C—C2C—H2C3109.5
F11—C11—F12106.6 (9)H2C1—C2C—H2C3109.5
F13—C11—C1111.7 (8)H2C2—C2C—H2C3109.5
F11—C11—C1111.2 (9)C1C—C3C—H3C1109.5
F12—C11—C1108.4 (9)C1C—C3C—H3C2109.5
F22—C21—F23109.7 (11)H3C1—C3C—H3C2109.5
F22—C21—F21108.9 (11)C1C—C3C—H3C3109.5
F23—C21—F21109.1 (8)H3C1—C3C—H3C3109.5
F22—C21—C1111.3 (7)H3C2—C3C—H3C3109.5
F23—C21—C1107.8 (9)C51—F53—Li2105.9 (5)
F21—C21—C1110.0 (9)C81—F83—Li299.9 (5)
F32—C31—F33106.7 (10)
O3—Li1—Li2—O2129.5 (6)Li3—O1—C1—C3174.5 (9)
O1B—Li1—Li2—O2169 (2)Li1—O1—C1—C3174.1 (8)
O1—Li1—Li2—O275.2 (5)Li2—O1—C1—C31179.3 (6)
O1A—Li1—Li2—O213.8 (5)Li3—O1—C1—C1143.9 (10)
Li3—Li1—Li2—O222.0 (4)Li1—O1—C1—C11167.5 (7)
O1B—Li1—Li2—O339 (2)Li2—O1—C1—C1162.3 (8)
O1—Li1—Li2—O3155.3 (5)Li2—O2—C2—C5133.8 (10)
O1A—Li1—Li2—O3115.7 (5)Li3—O2—C2—C51140.4 (8)
Li3—Li1—Li2—O3151.4 (5)Li2—O2—C2—C4187.4 (8)
O3—Li1—Li2—O1155.3 (5)Li3—O2—C2—C4198.4 (9)
O1B—Li1—Li2—O1116 (2)Li2—O2—C2—C61152.9 (7)
O1A—Li1—Li2—O189.0 (4)Li3—O2—C2—C6121.3 (11)
Li3—Li1—Li2—O153.3 (3)Li2—O3—C3—C71124.9 (7)
O3—Li1—Li2—Li3151.4 (5)Li1—O3—C3—C7164.3 (10)
O1—Li1—Li2—Li353.3 (3)Li2—O3—C3—C812.4 (9)
O1A—Li1—Li2—Li335.8 (3)Li1—O3—C3—C81168.5 (7)
O3—Li1—Li2—F8324.2 (4)Li2—O3—C3—C91117.1 (7)
O1—Li1—Li2—F83131.1 (5)Li1—O3—C3—C9153.8 (9)
O1A—Li1—Li2—F83139.9 (4)O1—C1—C11—F13172.4 (11)
Li3—Li1—Li2—F83175.6 (5)C21—C1—C11—F1365.4 (14)
O3—Li2—Li3—O2129.2 (6)C31—C1—C11—F1352.8 (14)
O1—Li2—Li3—O2155.4 (6)O1—C1—C11—F1161.2 (10)
F53—Li2—Li3—O219.2 (4)C21—C1—C11—F1161.0 (9)
Li1—Li2—Li3—O2150.8 (5)C31—C1—C11—F11179.2 (8)
O2—Li2—Li3—O1155.4 (6)O1—C1—C11—F1255.7 (10)
O3—Li2—Li3—O175.4 (5)C21—C1—C11—F12177.9 (7)
F53—Li2—Li3—O1136.2 (5)C31—C1—C11—F1263.9 (9)
Li1—Li2—Li3—O153.9 (3)O1—C1—C21—F22179.5 (11)
O2—Li2—Li3—O1A115.0 (5)C31—C1—C21—F2260.0 (14)
O3—Li2—Li3—O1A14.2 (5)C11—C1—C21—F2257.5 (14)
O1—Li2—Li3—O1A89.6 (4)O1—C1—C21—F2359.1 (10)
F53—Li2—Li3—O1A134.2 (4)C31—C1—C21—F23179.6 (7)
Li1—Li2—Li3—O1A35.8 (3)C11—C1—C21—F2362.9 (9)
O2—Li2—Li3—Li1150.8 (5)O1—C1—C21—F2159.7 (10)
O3—Li2—Li3—Li121.5 (4)C31—C1—C21—F2160.8 (9)
O1—Li2—Li3—Li153.9 (3)C11—C1—C21—F21178.3 (7)
F53—Li2—Li3—Li1169.9 (5)O1—C1—C31—F3260.3 (10)
O3—Li1—Li3—O20.3 (5)C21—C1—C31—F32178.6 (8)
O1B—Li1—Li3—O2163.3 (7)C11—C1—C31—F3259.7 (10)
O1—Li1—Li3—O286.4 (5)O1—C1—C31—F3358.4 (9)
O1A—Li1—Li3—O2103.2 (5)C21—C1—C31—F3362.6 (9)
Li2—Li1—Li3—O220.7 (4)C11—C1—C31—F33178.5 (8)
O3—Li1—Li3—O1C162.3 (6)O1—C1—C31—F31177.0 (9)
O1B—Li1—Li3—O1C1.3 (12)C21—C1—C31—F3156.0 (12)
O1—Li1—Li3—O1C111.6 (8)C11—C1—C31—F3162.9 (11)
O1A—Li1—Li3—O1C58.8 (7)O2—C2—C41—F4243.0 (11)
Li2—Li1—Li3—O1C177.3 (8)C51—C2—C41—F42164.0 (8)
O3—Li1—Li3—O186.1 (5)C61—C2—C41—F4277.2 (10)
O1B—Li1—Li3—O1110.3 (9)O2—C2—C41—F4376.2 (9)
O1A—Li1—Li3—O1170.4 (6)C51—C2—C41—F4344.8 (9)
Li2—Li1—Li3—O165.7 (4)C61—C2—C41—F43163.6 (8)
O3—Li1—Li3—O1A103.5 (5)O2—C2—C41—F41168.0 (8)
O1B—Li1—Li3—O1A60.1 (7)C51—C2—C41—F4171.0 (10)
O1—Li1—Li3—O1A170.4 (6)C61—C2—C41—F4147.8 (11)
Li2—Li1—Li3—O1A123.9 (5)O2—C2—C51—F5337.0 (11)
O3—Li1—Li3—Li220.4 (4)C41—C2—C51—F5383.9 (10)
O1B—Li1—Li3—Li2176.0 (9)C61—C2—C51—F53157.0 (8)
O1—Li1—Li3—Li265.7 (4)O2—C2—C51—F5279.3 (8)
O1A—Li1—Li3—Li2123.9 (5)C41—C2—C51—F52159.8 (7)
O2—Li3—O1—C1106.0 (6)C61—C2—C51—F5240.7 (9)
O1C—Li3—O1—C144.3 (11)O2—C2—C51—F51160.3 (7)
O1A—Li3—O1—C1149.4 (6)C41—C2—C51—F5139.4 (10)
Li2—Li3—O1—C1123.4 (7)C61—C2—C51—F5179.7 (10)
Li1—Li3—O1—C1156.1 (7)O2—C2—C61—F6141.1 (11)
O2—Li3—O1—Li197.9 (4)C51—C2—C61—F6178.9 (10)
O1C—Li3—O1—Li1111.9 (8)C41—C2—C61—F61161.2 (8)
O1A—Li3—O1—Li16.7 (4)O2—C2—C61—F63167.5 (8)
Li2—Li3—O1—Li180.4 (4)C51—C2—C61—F6347.5 (12)
O2—Li3—O1—Li217.4 (4)C41—C2—C61—F6372.4 (11)
O1C—Li3—O1—Li2167.7 (8)O2—C2—C61—F6276.2 (9)
O1A—Li3—O1—Li287.2 (4)C51—C2—C61—F62163.8 (7)
Li1—Li3—O1—Li280.4 (4)C41—C2—C61—F6244.0 (9)
O3—Li1—O1—C1105.4 (6)O3—C3—C71—F72162.5 (9)
O1B—Li1—O1—C138.6 (11)C81—C3—C71—F7235.3 (13)
O1A—Li1—O1—C1149.9 (5)C91—C3—C71—F7277.9 (11)
Li2—Li1—O1—C1123.0 (6)O3—C3—C71—F7371.1 (10)
Li3—Li1—O1—C1156.6 (7)C81—C3—C71—F73161.6 (7)
O3—Li1—O1—Li398.0 (5)C91—C3—C71—F7348.5 (9)
O1B—Li1—O1—Li3118.0 (8)O3—C3—C71—F7147.4 (9)
O1A—Li1—O1—Li36.7 (4)C81—C3—C71—F7179.8 (8)
Li2—Li1—O1—Li380.3 (4)C91—C3—C71—F71167.0 (7)
O3—Li1—O1—Li217.6 (4)O3—C3—C81—F82163.0 (7)
O1B—Li1—O1—Li2161.6 (8)C71—C3—C81—F8268.9 (11)
O1A—Li1—O1—Li287.1 (4)C91—C3—C81—F8245.4 (10)
Li3—Li1—O1—Li280.3 (4)O3—C3—C81—F8334.3 (9)
O2—Li2—O1—C1115.0 (5)C71—C3—C81—F83162.3 (8)
O3—Li2—O1—C1113.3 (5)C91—C3—C81—F8383.3 (8)
F53—Li2—O1—C155.4 (8)O3—C3—C81—F8178.0 (7)
Li3—Li2—O1—C1132.5 (5)C71—C3—C81—F8150.1 (8)
Li1—Li2—O1—C1130.9 (5)C91—C3—C81—F81164.4 (6)
F83—Li2—O1—C151.8 (8)O3—C3—C91—F9147.9 (8)
O2—Li2—O1—Li317.5 (4)C71—C3—C91—F9174.4 (8)
O3—Li2—O1—Li3114.1 (5)C81—C3—C91—F91167.4 (7)
F53—Li2—O1—Li377.2 (7)O3—C3—C91—F9276.8 (7)
Li1—Li2—O1—Li396.5 (4)C71—C3—C91—F92160.8 (7)
F83—Li2—O1—Li3175.6 (6)C81—C3—C91—F9242.6 (8)
O2—Li2—O1—Li1114.0 (4)O3—C3—C91—F93165.4 (6)
O3—Li2—O1—Li117.6 (4)C71—C3—C91—F9343.0 (9)
F53—Li2—O1—Li1173.7 (7)C81—C3—C91—F9375.1 (8)
Li3—Li2—O1—Li196.5 (4)O2—Li3—O1A—C1A83.6 (7)
F83—Li2—O1—Li179.1 (6)O1C—Li3—O1A—C1A50.0 (8)
O3—Li2—O2—C2106.8 (8)O1—Li3—O1A—C1A176.2 (6)
O1—Li2—O2—C2158.1 (6)Li2—Li3—O1A—C1A125.9 (6)
F53—Li2—O2—C215.2 (7)Li1—Li3—O1A—C1A169.7 (7)
Li3—Li2—O2—C2176.3 (7)O2—Li3—O1A—Li186.0 (5)
Li1—Li2—O2—C2154.9 (6)O1C—Li3—O1A—Li1140.4 (5)
F83—Li2—O2—C29.1 (10)O1—Li3—O1A—Li16.5 (4)
O3—Li2—O2—Li376.9 (7)Li2—Li3—O1A—Li143.8 (4)
O1—Li2—O2—Li318.2 (4)O3—Li1—O1A—C1A84.3 (7)
F53—Li2—O2—Li3161.1 (4)O1B—Li1—O1A—C1A47.1 (8)
Li1—Li2—O2—Li328.7 (5)O1—Li1—O1A—C1A176.4 (5)
F83—Li2—O2—Li3174.6 (6)Li2—Li1—O1A—C1A126.7 (6)
O1C—Li3—O2—C23.6 (12)Li3—Li1—O1A—C1A170.0 (7)
O1—Li3—O2—C2157.0 (7)O3—Li1—O1A—Li385.7 (5)
O1A—Li3—O2—C2115.1 (8)O1B—Li1—O1A—Li3142.9 (5)
Li2—Li3—O2—C2175.7 (9)O1—Li1—O1A—Li36.4 (4)
Li1—Li3—O2—C2160.1 (7)Li2—Li1—O1A—Li343.3 (4)
O1C—Li3—O2—Li2172.0 (7)Li3—O1A—C1A—C2A171.8 (6)
O1—Li3—O2—Li218.7 (4)Li1—O1A—C1A—C2A6.1 (10)
O1A—Li3—O2—Li269.2 (5)Li3—O1A—C1A—C3A7.4 (11)
Li1—Li3—O2—Li224.2 (4)Li1—O1A—C1A—C3A173.1 (7)
O2—Li2—O3—C3109.3 (8)O3—Li1—O1B—C1B68 (2)
O1—Li2—O3—C3155.8 (5)O1—Li1—O1B—C1B68 (2)
F53—Li2—O3—C314.9 (9)O1A—Li1—O1B—C1B171.0 (18)
Li3—Li2—O3—C3157.6 (5)Li2—Li1—O1B—C1B35 (4)
Li1—Li2—O3—C3174.2 (7)Li3—Li1—O1B—C1B131.3 (18)
F83—Li2—O3—C318.6 (6)Li1—O1B—C1B—C3B67 (2)
O2—Li2—O3—Li176.4 (7)Li1—O1B—C1B—C2B113 (2)
O1—Li2—O3—Li118.4 (4)F52—C51—F53—Li294.9 (6)
F53—Li2—O3—Li1170.8 (6)F51—C51—F53—Li2153.0 (7)
Li3—Li2—O3—Li128.1 (5)C2—C51—F53—Li225.7 (10)
F83—Li2—O3—Li1155.6 (4)O2—Li2—F53—C519.0 (7)
O1B—Li1—O3—C33.8 (11)O3—Li2—F53—C51135.9 (8)
O1—Li1—O3—C3154.6 (6)O1—Li2—F53—C5158.3 (10)
O1A—Li1—O3—C3118.5 (7)Li3—Li2—F53—C515.7 (8)
Li2—Li1—O3—C3173.1 (8)F83—Li2—F53—C51169.7 (7)
Li3—Li1—O3—C3163.4 (6)F82—C81—F83—Li2174.1 (6)
O1B—Li1—O3—Li2169.3 (6)F81—C81—F83—Li272.3 (5)
O1—Li1—O3—Li218.6 (4)C3—C81—F83—Li240.7 (7)
O1A—Li1—O3—Li268.3 (5)O2—Li2—F83—C8194.5 (8)
Li3—Li1—O3—Li223.4 (4)O3—Li2—F83—C8132.4 (5)
Li3—O1—C1—C21165.6 (8)O1—Li2—F83—C81103.4 (7)
Li1—O1—C1—C2145.8 (10)F53—Li2—F83—C81119.1 (5)
Li2—O1—C1—C2159.4 (9)Li1—Li2—F83—C8151.0 (6)

Experimental details

Crystal data
Chemical formula[Li3(C4F9O)3(C3H6O)3]
Mr900.17
Crystal system, space groupMonoclinic, P21/c
Temperature (K)173
a, b, c (Å)20.6939 (17), 11.594 (1), 15.2211 (13)
β (°) 102.246 (7)
V3)3568.8 (5)
Z4
Radiation typeMo Kα
µ (mm1)0.21
Crystal size (mm)0.17 × 0.12 × 0.08
Data collection
DiffractometerStoe IPDS-II two-circle
Absorption correction
No. of measured, independent and
observed [I > 2σ(I)] reflections
26210, 6696, 3143
Rint0.097
(sin θ/λ)max1)0.611
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.100, 0.313, 1.02
No. of reflections6696
No. of parameters520
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)0.65, 0.43

Computer programs: X-AREA (Stoe & Cie, 2001), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), XP (Sheldrick, 2008).

Selected bond lengths (Å) top
Li1—O31.905 (10)Li2—F532.606 (10)
Li1—O1B1.918 (9)Li2—F832.639 (10)
Li1—O12.009 (10)Li3—O21.885 (12)
Li1—O1A2.066 (10)Li3—O1C1.928 (11)
Li2—O21.874 (9)Li3—O11.977 (10)
Li2—O31.904 (9)Li3—O1A2.063 (11)
Li2—O12.027 (10)
 

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