Potassium trifluoro-[(Z)-3-(oxan-2-yl-oxy)prop-1-en-1-yl]borate monohydrate.

The title compound, K(+)·C(8)H(13)BF(3)O(2) (-)·H(2)O, which was obtained from the reaction of a modified form of Z-vinylic telluride via a transmetalation reaction with n-BuLi, crystallizes as K(+) and C(8)H(13)BF(3)O(2) (-) ions along with a water mol-ecule. The K(+) cation is surrounded by four anions, making close contacts with six F atoms at 2.659 (3)-2.906 (3) Å and with two O atoms at 2.806 (3) and 2.921 (3) Å in a distorted bicapped trigonal-prismatic geometry.

Related literature

For related structures, see: Stefani et al. (2006 ▶); Caracelli et al. (2007 ▶); Zukerman-Schpector et al. (2008 ▶). For related literature, see: Vieira et al. (2008 ▶). For the synthesis, see: Bernady et al. (1979 ▶). For ring puckering analysis, see: Cremer & Pople (1975 ▶).

Experimental

Crystal data

K+·C8H13BF3O2 −·H2O

M = 266.11

Orthorhombic,

a = 8.5210 (7) Å

b = 17.056 (1) Å

c = 8.6318 (7) Å

V = 1254.50 (16) Å3

Z = 4

Mo Kα radiation

μ = 0.45 mm−1

T = 291 (2) K

0.27 × 0.10 × 0.04 mm

Data collection

Nonius KappaCCD diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2006 ▶) T min = 0.888, T max = 0.982

11914 measured reflections

2324 independent reflections

1604 reflections with I > 2σ(I)

R int = 0.074

Refinement

R[F 2 > 2σ(F 2)] = 0.041

wR(F 2) = 0.096

S = 1.03

2324 reflections

145 parameters

1 restraint

H-atom parameters constrained

Δρmax = 0.23 e Å−3

Δρmin = −0.19 e Å−3

Absolute structure: Flack (Flack, 1983 ▶), 1064 Friedel pairs

Flack parameter: 0.07 (9)

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/S1600536808042931/ng2525sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808042931/ng2525Isup2.hkl

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

K+·C8H13BF3O2−·H2O	F(000) = 552
Mr = 266.11	Dx = 1.409 Mg m−3
Orthorhombic, Pca21	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2c -2ac	Cell parameters from 9536 reflections
a = 8.5210 (7) Å	θ = 2.3–21.8°
b = 17.056 (1) Å	µ = 0.45 mm−1
c = 8.6318 (7) Å	T = 291 K
V = 1254.50 (16) Å3	Plate, colourless
Z = 4	0.27 × 0.10 × 0.04 mm

Nonius KappaCCD diffractometer	2324 independent reflections
Radiation source: fine-focus sealed tube	1604 reflections with I > 2σ(I)
graphite	Rint = 0.074
φ and ω scans	θmax = 25.5°, θmin = 3.4°
Absorption correction: multi-scan (SADABS; Bruker, 2006)	h = −10→10
Tmin = 0.888, Tmax = 0.982	k = −20→20
11914 measured reflections	l = −10→10

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)] = 0.041	H-atom parameters constrained
wR(F2) = 0.096	w = 1/[σ2(Fo2) + (0.0438P)2] where P = (Fo2 + 2Fc2)/3
S = 1.03	(Δ/σ)max < 0.001
2324 reflections	Δρmax = 0.23 e Å−3
145 parameters	Δρmin = −0.19 e Å−3
1 restraint	Absolute structure: Flack (Flack, 1983), 1064 Friedel pairs
Primary atom site location: structure-invariant direct methods	Flack parameter: 0.07 (9)

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.

	x	y	z	Uiso*/Ueq
K	0.24966 (12)	−0.03852 (4)	0.49817 (17)	0.04270 (18)
B	0.3952 (4)	0.1021 (2)	0.7488 (8)	0.0421 (8)
F1	0.2390 (2)	0.07214 (10)	0.7452 (5)	0.0524 (4)
F2	0.4623 (4)	0.08281 (14)	0.6069 (3)	0.0627 (8)
F3	0.4710 (3)	0.05485 (16)	0.8649 (3)	0.0714 (9)
O1	0.5509 (3)	0.32819 (14)	0.5091 (4)	0.0665 (8)
O2	0.5808 (3)	0.28932 (14)	0.2496 (5)	0.0675 (7)
O3	0.3979 (3)	−0.12040 (12)	0.7392 (4)	0.0516 (6)
H1O3	0.4374	−0.1060	0.8252	0.062*
H2O3	0.4006	−0.1711	0.7375	0.062*
C1	0.4036 (5)	0.1914 (2)	0.7978 (4)	0.0585 (12)
H1	0.3581	0.2026	0.8932	0.070*
C2	0.4642 (5)	0.2527 (2)	0.7267 (6)	0.0614 (11)
H2	0.4563	0.3010	0.7758	0.074*
C3	0.5447 (6)	0.2502 (3)	0.5726 (5)	0.0673 (12)
H3A	0.6502	0.2297	0.5846	0.081*
H3B	0.4877	0.2159	0.5028	0.081*
C4	0.6461 (6)	0.3325 (2)	0.3741 (6)	0.0677 (12)
H4	0.7499	0.3110	0.3982	0.081*
C6	0.4336 (7)	0.3192 (3)	0.1981 (7)	0.101 (2)
H6A	0.3585	0.3169	0.2824	0.121*
H6B	0.3944	0.2868	0.1143	0.121*
C7	0.4488 (8)	0.4031 (4)	0.1427 (8)	0.114 (2)
H7A	0.3468	0.4229	0.1115	0.137*
H7B	0.5183	0.4054	0.0538	0.137*
C8	0.5146 (8)	0.4530 (3)	0.2740 (10)	0.100 (2)
H8A	0.5340	0.5059	0.2372	0.120*
H8B	0.4392	0.4558	0.3580	0.120*
C9	0.6638 (8)	0.4176 (3)	0.3308 (7)	0.0904 (17)
H9A	0.6999	0.4467	0.4205	0.108*
H9B	0.7431	0.4223	0.2507	0.108*

	U11	U22	U33	U12	U13	U23
K	0.0363 (3)	0.0543 (4)	0.0374 (3)	−0.0017 (5)	0.0004 (3)	0.0036 (7)
B	0.0300 (17)	0.053 (2)	0.0437 (18)	−0.0018 (16)	0.007 (3)	−0.001 (3)
F1	0.0330 (9)	0.0674 (10)	0.0569 (10)	−0.0045 (9)	0.0018 (15)	−0.005 (2)
F2	0.0665 (17)	0.0580 (15)	0.0635 (15)	−0.0067 (13)	0.0313 (13)	−0.0131 (13)
F3	0.0493 (17)	0.0804 (18)	0.085 (2)	−0.0009 (15)	−0.0228 (15)	0.0288 (16)
O1	0.080 (2)	0.0450 (14)	0.0746 (19)	0.0016 (14)	0.010 (2)	0.0035 (17)
O2	0.0800 (18)	0.0491 (14)	0.0735 (16)	−0.0009 (14)	0.004 (2)	−0.002 (2)
O3	0.0605 (14)	0.0446 (13)	0.0497 (13)	0.0003 (11)	0.0093 (17)	−0.0057 (18)
C1	0.073 (3)	0.056 (3)	0.046 (2)	−0.007 (2)	0.0120 (19)	−0.0077 (17)
C2	0.066 (2)	0.049 (2)	0.069 (3)	−0.0020 (19)	0.008 (3)	−0.019 (2)
C3	0.079 (3)	0.053 (3)	0.070 (3)	0.003 (2)	0.015 (2)	0.003 (2)
C4	0.060 (3)	0.057 (3)	0.086 (3)	−0.008 (2)	0.014 (2)	0.005 (3)
C6	0.093 (4)	0.108 (4)	0.101 (5)	−0.014 (3)	−0.016 (3)	−0.008 (3)
C7	0.115 (6)	0.105 (5)	0.123 (6)	0.024 (4)	−0.017 (4)	0.034 (5)
C8	0.133 (5)	0.053 (3)	0.113 (6)	0.023 (3)	0.015 (4)	0.012 (3)
C9	0.106 (5)	0.067 (3)	0.098 (4)	−0.022 (3)	0.021 (3)	0.004 (3)

B—F1	1.426 (4)	C3—H3B	0.9700
B—F2	1.392 (6)	C4—C9	1.507 (6)
B—F3	1.439 (6)	C4—H4	0.9800
B—C1	1.582 (5)	C6—C7	1.514 (8)
O1—C4	1.422 (5)	C6—H6A	0.9700
O1—C3	1.439 (5)	C6—H6B	0.9700
O2—C4	1.417 (6)	C7—C8	1.525 (10)
O2—C6	1.425 (6)	C7—H7A	0.9700
O3—H1O3	0.8518	C7—H7B	0.9700
O3—H2O3	0.8651	C8—C9	1.490 (8)
C1—C2	1.317 (6)	C8—H8A	0.9700
C1—H1	0.9300	C8—H8B	0.9700
C2—C3	1.497 (7)	C9—H9A	0.9700
C2—H2	0.9300	C9—H9B	0.9700
C3—H3A	0.9700
F2—B—F1	106.2 (4)	C9—C4—H4	108.8
F2—B—F3	107.2 (3)	O2—C6—C7	111.2 (4)
F1—B—F3	103.5 (3)	O2—C6—H6A	109.4
F2—B—C1	116.4 (3)	C7—C6—H6A	109.4
F1—B—C1	113.2 (3)	O2—C6—H6B	109.4
F3—B—C1	109.4 (4)	C7—C6—H6B	109.4
C4—O1—C3	112.3 (3)	H6A—C6—H6B	108.0
C4—O2—C6	113.4 (4)	C6—C7—C8	108.9 (5)
H1O3—O3—H2O3	107.0	C6—C7—H7A	109.9
C2—C1—B	131.1 (4)	C8—C7—H7A	109.9
C2—C1—H1	114.5	C6—C7—H7B	109.9
B—C1—H1	114.5	C8—C7—H7B	109.9
C1—C2—C3	124.8 (4)	H7A—C7—H7B	108.3
C1—C2—H2	117.6	C9—C8—C7	109.4 (5)
C3—C2—H2	117.6	C9—C8—H8A	109.8
O1—C3—C2	109.2 (3)	C7—C8—H8A	109.8
O1—C3—H3A	109.8	C9—C8—H8B	109.8
C2—C3—H3A	109.8	C7—C8—H8B	109.8
O1—C3—H3B	109.8	H8A—C8—H8B	108.2
C2—C3—H3B	109.8	C8—C9—C4	112.7 (5)
H3A—C3—H3B	108.3	C8—C9—H9A	109.0
O2—C4—O1	111.8 (3)	C4—C9—H9A	109.0
O2—C4—C9	110.6 (4)	C8—C9—H9B	109.0
O1—C4—C9	108.1 (4)	C4—C9—H9B	109.0
O2—C4—H4	108.8	H9A—C9—H9B	107.8
O1—C4—H4	108.8
F2—B—C1—C2	0.1 (7)	C3—O1—C4—O2	66.2 (5)
F1—B—C1—C2	−123.4 (6)	C3—O1—C4—C9	−171.9 (4)
F3—B—C1—C2	121.8 (5)	C4—O2—C6—C7	60.0 (6)
B—C1—C2—C3	−0.3 (8)	O2—C6—C7—C8	−57.6 (7)
C4—O1—C3—C2	171.2 (4)	C6—C7—C8—C9	54.2 (7)
C1—C2—C3—O1	161.9 (4)	C7—C8—C9—C4	−53.4 (7)
C6—O2—C4—O1	63.8 (5)	O2—C4—C9—C8	53.8 (6)
C6—O2—C4—C9	−56.6 (5)	O1—C4—C9—C8	−68.9 (6)