Potassium trifluoro-[(Z)-3-methoxy-prop-1-en-yl]borate.

In the title salt, K(+)·C(4)H(7)BF(3)O(-), the K atom is surrounded by six anions making close contacts through seven F [K⋯F = 2.779 (1)-3.048 (1) Å] and two O [K⋯O = 2.953 (2) and 3.127 (2) Å] atoms in a trivacant fac-vIC-9 icosa-hedral coordination geometry.

Related literature

For related structures, see: Caracelli et al. (2007 ▶); Stefani et al. (2006 ▶); For related literature, see: Ruiz-Martínez et al. (2008 ▶); Vieira et al. (2008 ▶).

Experimental

Crystal data

K+·C4H7BF3O−

M = 178.01

Monoclinic,

a = 10.882 (2) Å

b = 7.2668 (15) Å

c = 9.2317 (18) Å

β = 101.52 (3)°

V = 715.3 (3) Å3

Z = 4

Mo Kα radiation

μ = 0.72 mm−1

T = 291 (2) K

0.31 × 0.22 × 0.11 mm

Data collection

Nonius KappaCCD diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2006 ▶) T min = 0.804, T max = 0.924

16605 measured reflections

1327 independent reflections

1182 reflections with I > 2σ(I)

R int = 0.059

Refinement

R[F 2 > 2σ(F 2)] = 0.027

wR(F 2) = 0.072

S = 1.00

1327 reflections

92 parameters

H-atom parameters constrained

Δρmax = 0.25 e Å−3

Δρmin = −0.20 e Å−3

Data collection: COLLECT (Nonius, 1998 ▶); cell refinement: PHICHI (Duisenberg et al., 2000 ▶); data reduction: EVAL-14 (CCD) (Duisenberg et al., 2003 ▶); program(s) used to solve structure: SIR97 (Altomare et al., 1999 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997 ▶); software used to prepare material for publication: WinGX (Farrugia, 1999 ▶).

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536808036428/ng2510sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808036428/ng2510Isup2.hkl

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

K+·C4H7BF3O–	F000 = 360
Mr = 178.01	Dx = 1.653 Mg m−3
Monoclinic, P21/c	Mo Kα radiation λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 9536 reflections
a = 10.882 (2) Å	θ = 2.3–21.8º
b = 7.2668 (15) Å	µ = 0.72 mm−1
c = 9.2317 (18) Å	T = 291 (2) K
β = 101.52 (3)º	Block, colourless
V = 715.3 (3) Å3	0.31 × 0.22 × 0.11 mm
Z = 4

Enraf–Nonius KappaCCD diffractometer	1327 independent reflections
Radiation source: fine-focus sealed tube	1182 reflections with I > 2σ(I)
Monochromator: graphite	Rint = 0.059
T = 290(2) K	θmax = 25.5º
φ and ω scans	θmin = 4.3º
Absorption correction: multi-scan(SADABS; Bruker, 2006)	h = −13→13
Tmin = 0.804, Tmax = 0.924	k = −8→8
16605 measured reflections	l = −11→11

Refinement on F2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.027	H-atom parameters constrained
wR(F2) = 0.072	w = 1/[σ2(Fo2) + (0.0364P)2 + 0.2723P] where P = (Fo2 + 2Fc2)/3
S = 1.00	(Δ/σ)max < 0.001
1327 reflections	Δρmax = 0.25 e Å−3
92 parameters	Δρmin = −0.20 e Å−3
Primary atom site location: structure-invariant direct methods	Extinction correction: none

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
B	0.64509 (18)	−0.7960 (2)	0.0837 (2)	0.0305 (4)
C1	0.77652 (16)	−0.7044 (2)	0.16327 (19)	0.0371 (4)
H1	0.8143	−0.7569	0.253	0.045*
C2	0.83849 (15)	−0.5637 (2)	0.11809 (19)	0.0352 (4)
H2	0.9123	−0.5254	0.1798	0.042*
C3	0.79730 (17)	−0.4641 (2)	−0.02438 (18)	0.0379 (4)
H3A	0.863	−0.4722	−0.0814	0.045*
H3B	0.7233	−0.5242	−0.0806	0.045*
C4	0.8776 (2)	−0.1624 (3)	0.0361 (3)	0.0588 (6)
H4A	0.8539	−0.0349	0.0304	0.088*
H4B	0.9337	−0.1857	−0.0299	0.088*
H4C	0.9186	−0.1916	0.1354	0.088*
F1	0.63816 (10)	−0.84405 (14)	−0.06632 (11)	0.0438 (3)
F2	0.61847 (9)	−0.95573 (12)	0.16043 (10)	0.0396 (3)
F3	0.54238 (9)	−0.67152 (13)	0.08481 (11)	0.0384 (3)
K	0.40701 (3)	−0.83116 (5)	0.27917 (4)	0.03619 (15)
O	0.76899 (12)	−0.27319 (17)	−0.00483 (16)	0.0469 (3)

	U11	U22	U33	U12	U13	U23
B	0.0374 (9)	0.0264 (9)	0.0288 (9)	−0.0009 (7)	0.0095 (7)	0.0035 (7)
C1	0.0362 (9)	0.0389 (9)	0.0344 (8)	−0.0009 (7)	0.0030 (7)	0.0085 (7)
C2	0.0304 (8)	0.0362 (9)	0.0376 (9)	−0.0027 (7)	0.0034 (7)	0.0001 (7)
C3	0.0488 (10)	0.0295 (9)	0.0353 (9)	−0.0089 (7)	0.0080 (7)	−0.0018 (7)
C4	0.0504 (12)	0.0335 (10)	0.0867 (17)	−0.0095 (9)	−0.0005 (11)	−0.0073 (10)
F1	0.0508 (6)	0.0504 (6)	0.0312 (5)	−0.0058 (5)	0.0104 (4)	−0.0054 (4)
F2	0.0477 (6)	0.0291 (5)	0.0412 (6)	−0.0057 (4)	0.0064 (4)	0.0077 (4)
F3	0.0359 (5)	0.0332 (5)	0.0454 (6)	0.0032 (4)	0.0059 (4)	0.0007 (4)
K	0.0380 (2)	0.0316 (2)	0.0396 (2)	0.00022 (14)	0.00919 (16)	0.00628 (15)
O	0.0390 (7)	0.0293 (6)	0.0682 (9)	−0.0014 (5)	0.0007 (6)	0.0024 (6)

B—F1	1.415 (2)	C2—H2	0.9300
B—F2	1.4198 (19)	C3—O	1.440 (2)
B—F3	1.440 (2)	C3—H3A	0.9700
B—C1	1.615 (3)	C3—H3B	0.9700
B—K	3.450 (2)	C4—O	1.417 (2)
C1—C2	1.337 (2)	C4—H4A	0.9600
C1—H1	0.9300	C4—H4B	0.9600
C2—C3	1.490 (2)	C4—H4C	0.9600
F1—B—F2	108.08 (13)	O—C3—H3A	109.0
F1—B—F3	105.82 (13)	C2—C3—H3A	109.0
F2—B—F3	105.89 (13)	O—C3—H3B	109.0
F1—B—C1	114.59 (15)	C2—C3—H3B	109.0
F2—B—C1	111.11 (13)	H3A—C3—H3B	107.8
F3—B—C1	110.86 (13)	O—C4—H4A	109.5
C2—C1—B	129.00 (15)	O—C4—H4B	109.5
C2—C1—H1	115.5	H4A—C4—H4B	109.5
B—C1—H1	115.5	O—C4—H4C	109.5
C1—C2—C3	124.44 (15)	H4A—C4—H4C	109.5
C1—C2—H2	117.8	H4B—C4—H4C	109.5
C3—C2—H2	117.8	C4—O—C3	113.13 (14)
O—C3—C2	113.05 (14)
F1—B—C1—C2	50.8 (3)	B—C1—C2—C3	−2.2 (3)
F2—B—C1—C2	173.64 (17)	C1—C2—C3—O	116.83 (19)
F3—B—C1—C2	−68.9 (2)	C2—C3—O—C4	76.3 (2)