Sodium trifluoro­methane­sulfonate acetonitrile solvate

In the structure of the title salt, Na⁺·CF₃SO₃^-·C₂H₃N, two symmetry-related acetonitrile molecules take part in the octa­hedral coordination of the Na⁺ cation, which is located on an inversion center. The trifluoromethanesulfonate anions and acetonitrile molecules lie on mirror planes. The Na⁺ ions are arranged in layers, sandwiched by trifluoro­methane­sulfonate double layers with the lipophilic CF₃ groups pointing outwards and towards those of neighbouring double layers.

Key indicators

• Single-crystal X-ray study
• T = 173 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.035
• wR factor = 0.084
• Data-to-parameter ratio = 14.9

checkCIF/PLATON results

No syntax errors found



Alert level C
GOODF01_ALERT_2_C  The least squares goodness of fit parameter lies
            outside the range 0.80 <> 2.00
            Goodness of fit given =      0.711
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5
PLAT391_ALERT_3_C Deviating Methyl C10     H-C-H Bond Angle ......     100.00 Deg.

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   4 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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Computing details

Data collection: CrysAlis CCD Oxford Diffraction 2006); cell refinement: CrysAlis RED Oxford Diffraction (2006); data reduction: CrysAlis RED; program(s) used to solve structure: SUPERFLIP (Palatinus & Chapuis, 2006); program(s) used to refine structure: CRYSTALS (Betteridge et al., 2003); molecular graphics: PLATON (Spek, 2003), CAMERON (Watkin et al., 1996) and DRAWxtl (Kroeker & Finger, 2005); software used to prepare material for publication: CRYSTALS.

Sodium trifluoromethanesulfonate acetonitrile solvate

Crystal data

Na^+·CF3SO3^−·C2H3N	F(000) = 424
Mr = 213.12	Dx = 1.868 Mg m^−3
Orthorhombic, Pnma	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2n	Cell parameters from 11167 reflections
a = 20.0447 (7) Å	θ = 4.0–28.7°
b = 7.6833 (2) Å	µ = 0.51 mm^−1
c = 4.91966 (17) Å	T = 173 K
V = 757.67 (4) Å^3	Needle, colourless
Z = 4	0.45 × 0.08 × 0.04 mm

Data collection

Oxford Diffraction GEMINI diffractometer	1016 independent reflections
Radiation source: Enhance (Mo) X-ray Source	523 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.090
Detector resolution: 16.0143 pixels mm^-1	θmax = 28.8°, θmin = 4.1°
φ and ω scans	h = −26→26
Absorption correction: analytical Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by Clark & Reid (1995). (CrysAlis RED; Oxford Diffraction, 2006)	k = −10→10
Tmin = 0.841, Tmax = 0.977	l = −6→6
29572 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.035	H-atom parameters constrained
wR(F^2) = 0.084	w = 1/[σ^2(F^2) + (0.05P)^2], where P = [max(Fo^2,0) + 2Fc^2]/3
S = 0.71	(Δ/σ)max = 0.000175
1016 reflections	Δρmax = 0.85 e Å^−3
68 parameters	Δρmin = −0.75 e Å^−3
2 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Na1	0.0000	0.5000	0.5000	0.0257
O2	−0.07435 (8)	0.40815 (19)	0.1580 (3)	0.0276
O3	−0.04000 (11)	0.2500	−0.2445 (5)	0.0272
S4	−0.07829 (4)	0.2500	0.00332 (18)	0.0221
C5	−0.16374 (18)	0.2500	−0.1213 (8)	0.0298
F6	−0.17651 (7)	0.38906 (18)	−0.2728 (3)	0.0463
F7	−0.20718 (11)	0.2500	0.0809 (5)	0.0611
N8	0.07710 (15)	0.2500	0.3156 (6)	0.0332
C9	0.11529 (17)	0.2500	0.1464 (8)	0.0258
C10	0.16418 (19)	0.250000 (7)	−0.0663 (7)	0.0342
H11	0.2058	0.2500	−0.0124	0.0500*
H12	0.1592	0.3454	−0.1906	0.0500*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Na1	0.0313 (7)	0.0184 (7)	0.0273 (7)	−0.0010 (5)	−0.0007 (7)	−0.0023 (7)
O2	0.0364 (9)	0.0191 (9)	0.0274 (8)	0.0025 (7)	−0.0051 (8)	−0.0079 (8)
O3	0.0339 (14)	0.0259 (13)	0.0218 (12)	0.0000	0.0008 (11)	0.0000
S4	0.0279 (4)	0.0171 (4)	0.0213 (4)	0.0000	−0.0022 (5)	0.0000
C5	0.034 (2)	0.024 (2)	0.031 (2)	0.0000	−0.004 (2)	0.0000
F6	0.0486 (9)	0.0278 (8)	0.0626 (11)	0.0049 (7)	−0.0240 (8)	0.0059 (9)
F7	0.0360 (13)	0.088 (2)	0.0594 (17)	0.0000	0.0076 (13)	0.0000
N8	0.0306 (16)	0.0307 (17)	0.0384 (18)	0.0000	0.0050 (17)	0.0000
C9	0.0244 (19)	0.0168 (18)	0.036 (2)	0.0000	−0.0051 (19)	0.0000
C10	0.036 (2)	0.026 (2)	0.040 (3)	0.0000	0.0095 (19)	0.0000

Geometric parameters (Å, º)

Na1—O2^i	2.3558 (14)	C5—F6^iv	1.328 (2)
Na1—O3^ii	2.4315 (14)	C5—F6	1.328 (2)
Na1—O3^iii	2.4315 (14)	C5—F7	1.322 (4)
Na1—N8^i	2.627 (2)	N8—C9	1.131 (4)
Na1—O2	2.3558 (14)	C9—C10	1.434 (5)
Na1—N8	2.627 (2)	C10—H12^iv	0.960
O2—S4	1.4360 (15)	C10—H11	0.875
O3—S4	1.441 (2)	C10—H12	0.960
S4—C5	1.819 (4)
O2^i—Na1—O3^ii	94.37 (6)	O2—S4—O2^iv	115.60 (13)
O2^i—Na1—O3^iii	85.63 (6)	O3—S4—C5	102.50 (15)
O3^ii—Na1—O3^iii	179.995	O2—S4—C5	103.32 (9)
O2^i—Na1—N8^i	84.64 (7)	O2^iv—S4—C5	103.32 (9)
O3^ii—Na1—N8^i	101.84 (7)	S4—C5—F6^iv	111.76 (19)
O3^iii—Na1—N8^i	78.16 (7)	S4—C5—F6	111.76 (19)
O2^i—Na1—O2	179.995	F6^iv—C5—F6	107.2 (3)
O3^ii—Na1—O2	85.63 (6)	S4—C5—F7	111.5 (2)
O3^iii—Na1—O2	94.37 (6)	F6^iv—C5—F7	107.2 (2)
N8^i—Na1—O2	95.36 (7)	F6—C5—F7	107.2 (2)
O2^i—Na1—N8	95.36 (7)	Na1—N8—Na1^iv	93.98 (10)
O3^ii—Na1—N8	78.16 (7)	Na1—N8—C9	130.72 (8)
O3^iii—Na1—N8	101.84 (7)	Na1^iv—N8—C9	130.72 (8)
N8^i—Na1—N8	179.996	N8—C9—C10	179.5 (4)
O2—Na1—N8	84.64 (7)	C9—C10—H12^iv	113.2
Na1—O2—S4	131.82 (9)	C9—C10—H11	115.5
Na1^v—O3—Na1^vi	104.36 (8)	H12^iv—C10—H11	106.9
Na1^v—O3—S4	127.82 (4)	C9—C10—H12	113.2
Na1^vi—O3—S4	127.82 (4)	H12^iv—C10—H12	99.6
O3—S4—O2	114.79 (8)	H11—C10—H12	106.9
O3—S4—O2^iv	114.79 (8)

Symmetry codes: (i) −x, −y+1, −z+1; (ii) x, y, z+1; (iii) −x, −y+1, −z; (iv) x, −y+1/2, z; (v) x, y, z−1; (vi) x, −y+1/2, z−1.