Poly[[(acetonitrile)-lithium(I)]-μ(3)-tetra-fluoridoborato].

The structure of the title compound, [Li(BF(4))(CH(3)CN)](n), consists of a layered arrangement parallel to (100) in which the Li(+) cations are coordinated by three F atoms from three tetra-fluoridoborate (BF(4) (-)) anions and an N atom from an acetonitrile mol-ecule. The BF(4) (-) anion is coordinated to three different Li(+) cations though three F atoms. The structure can be described as being built from vertex-shared BF(4) and LiF(3)(NCCH(3)) tetra-hedra. These tetra-hedra reside around a crystallographic inversion center and form 8-membered rings.

Related literature

For related compounds containing Li(BF4), see: Andreev et al. (2005 ▶); Henderson et al. (2003a ▶,b ▶); Ramirez et al. (2003 ▶); Francisco & Williams (1990 ▶). For the structures of related Li salts with CH3CN , see: Klapötke et al. (2006 ▶); Brooks et al. (2002 ▶); Yokota et al. (1999 ▶); Raston et al. (1989 ▶).

Experimental

Crystal data

[Li(BF4)(C2H3N)]

M = 134.80

Monoclinic,

a = 7.8248 (6) Å

b = 8.8187 (7) Å

c = 8.2932 (6) Å

β = 95.5708 (18)°

V = 569.57 (8) Å3

Z = 4

Mo Kα radiation

μ = 0.18 mm−1

T = 110 K

0.34 × 0.26 × 0.16 mm

Data collection

Bruker–Nonius Kappa X8 APEXII diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2009 ▶) T min = 0.941, T max = 0.971

13920 measured reflections

2650 independent reflections

2001 reflections with I > 2σ(I)

R int = 0.037

Refinement

R[F 2 > 2σ(F 2)] = 0.045

wR(F 2) = 0.118

S = 1.05

2650 reflections

94 parameters

All H-atom parameters refined

Δρmax = 0.43 e Å−3

Δρmin = −0.18 e Å−3

Data collection: APEX2 (Bruker, 2009 ▶); cell refinement: SAINT (Bruker, 2009 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXTL (Sheldrick, 2008 ▶); molecular graphics: ORTEP-3 (Farrugia, 1997 ▶); software used to prepare material for publication: cif2tables.py (Boyle, 2008 ▶).

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536811012141/fj2410sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536811012141/fj2410Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[Li(BF4)(C2H3N)]	F(000) = 264
Mr = 134.80	Dx = 1.572 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 2729 reflections
a = 7.8248 (6) Å	θ = 2.6–29.5°
b = 8.8187 (7) Å	µ = 0.18 mm−1
c = 8.2932 (6) Å	T = 110 K
β = 95.5708 (18)°	Prism, colourless
V = 569.57 (8) Å3	0.34 × 0.26 × 0.16 mm
Z = 4

Bruker–Nonius Kappa X8 APEXII diffractometer	2650 independent reflections
Radiation source: fine-focus sealed tube	2001 reflections with I > 2σ(I)
graphite	Rint = 0.037
ω and φ scans	θmax = 36.5°, θmin = 2.6°
Absorption correction: multi-scan (SADABS; Bruker, 2009)	h = −13→12
Tmin = 0.941, Tmax = 0.971	k = −14→14
13920 measured reflections	l = −13→13

Refinement on F2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.045	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.118	All H-atom parameters refined
S = 1.05	w = 1/[σ2(Fo2) + (0.0588P)2 + 0.0555P] where P = (Fo2 + 2Fc2)/3
2650 reflections	(Δ/σ)max = 0.001
94 parameters	Δρmax = 0.43 e Å−3
0 restraints	Δρmin = −0.18 e Å−3

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.

	x	y	z	Uiso*/Ueq
Li1	0.0962 (2)	0.60760 (19)	0.7753 (2)	0.0207 (3)
N1	0.21544 (11)	0.47042 (10)	0.62923 (10)	0.02471 (18)
C1	0.28947 (11)	0.38756 (11)	0.55611 (11)	0.01953 (17)
C2	0.38544 (13)	0.28199 (12)	0.46485 (13)	0.02381 (19)
H2A	0.447 (3)	0.336 (2)	0.392 (2)	0.058 (5)*
H2B	0.309 (2)	0.211 (2)	0.408 (2)	0.049 (5)*
H2C	0.461 (3)	0.223 (2)	0.533 (2)	0.059 (5)*
B1	0.19662 (13)	0.58984 (12)	1.14638 (12)	0.01831 (18)
F1	0.21991 (8)	0.59642 (7)	0.98110 (7)	0.02477 (14)
F2	0.12648 (7)	0.44806 (6)	1.17989 (8)	0.02285 (14)
F3	0.07681 (9)	0.70149 (7)	1.17969 (9)	0.03087 (16)
F4	0.34930 (8)	0.61145 (9)	1.23724 (8)	0.03467 (19)

	U11	U22	U33	U12	U13	U23
Li1	0.0227 (7)	0.0198 (7)	0.0202 (8)	0.0011 (6)	0.0048 (6)	0.0011 (6)
N1	0.0279 (4)	0.0250 (4)	0.0220 (4)	0.0037 (3)	0.0060 (3)	0.0003 (3)
C1	0.0205 (4)	0.0204 (4)	0.0176 (4)	−0.0002 (3)	0.0016 (3)	0.0005 (3)
C2	0.0252 (4)	0.0239 (4)	0.0227 (4)	0.0038 (3)	0.0045 (3)	−0.0062 (4)
B1	0.0195 (4)	0.0181 (4)	0.0175 (4)	−0.0047 (3)	0.0030 (3)	−0.0010 (3)
F1	0.0258 (3)	0.0324 (3)	0.0164 (3)	−0.0019 (2)	0.0035 (2)	0.0009 (2)
F2	0.0219 (3)	0.0168 (3)	0.0304 (3)	−0.00237 (19)	0.0056 (2)	0.0023 (2)
F3	0.0368 (3)	0.0182 (3)	0.0399 (4)	−0.0010 (2)	0.0154 (3)	−0.0065 (2)
F4	0.0272 (3)	0.0515 (4)	0.0238 (3)	−0.0175 (3)	−0.0052 (2)	0.0047 (3)

Li1—F3i	1.8609 (18)	C2—H2B	0.956 (18)
Li1—F1	1.8810 (18)	C2—H2C	0.935 (19)
Li1—F2ii	1.8820 (18)	B1—F4	1.3626 (11)
Li1—N1	2.0051 (19)	B1—F1	1.4013 (12)
N1—C1	1.1426 (12)	B1—F2	1.4041 (11)
C1—C2	1.4539 (13)	B1—F3	1.4053 (12)
C2—H2A	0.94 (2)
F3i—Li1—F1	116.59 (9)	H2A—C2—H2C	109.8 (16)
F3i—Li1—F2ii	106.33 (9)	H2B—C2—H2C	105.1 (16)
F1—Li1—F2ii	102.23 (8)	F4—B1—F1	110.18 (8)
F3i—Li1—N1	108.18 (9)	F4—B1—F2	110.71 (8)
F1—Li1—N1	106.74 (8)	F1—B1—F2	108.72 (8)
F2ii—Li1—N1	117.12 (9)	F4—B1—F3	111.05 (8)
C1—N1—Li1	174.92 (10)	F1—B1—F3	108.41 (8)
N1—C1—C2	179.24 (10)	F2—B1—F3	107.69 (7)
C1—C2—H2A	109.4 (12)	B1—F1—Li1	141.75 (8)
C1—C2—H2B	110.4 (11)	B1—F2—Li1ii	131.19 (7)
H2A—C2—H2B	110.3 (16)	B1—F3—Li1iii	133.56 (8)
C1—C2—H2C	111.7 (11)
F4—B1—F1—Li1	−168.69 (11)	F4—B1—F2—Li1ii	132.27 (10)
F2—B1—F1—Li1	69.82 (15)	F1—B1—F2—Li1ii	−106.58 (11)
F3—B1—F1—Li1	−46.99 (15)	F3—B1—F2—Li1ii	10.69 (13)
F3i—Li1—F1—B1	99.32 (14)	F4—B1—F3—Li1iii	18.68 (14)
F2ii—Li1—F1—B1	−16.17 (16)	F1—B1—F3—Li1iii	−102.49 (12)
N1—Li1—F1—B1	−139.69 (11)	F2—B1—F3—Li1iii	140.04 (10)