Download citation
Download citation
link to html
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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806053918/dn2106sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806053918/dn2106Isup2.hkl
Contains datablock I

CCDC reference: 633680

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

Computing details top

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 top
Crystal data top
Na+·CF3SO3·C2H3NF(000) = 424
Mr = 213.12Dx = 1.868 Mg m3
Orthorhombic, PnmaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2nCell parameters from 11167 reflections
a = 20.0447 (7) Åθ = 4.0–28.7°
b = 7.6833 (2) ŵ = 0.51 mm1
c = 4.91966 (17) ÅT = 173 K
V = 757.67 (4) Å3Needle, colourless
Z = 40.45 × 0.08 × 0.04 mm
Data collection top
Oxford Diffraction GEMINI
diffractometer
1016 independent reflections
Radiation source: Enhance (Mo) X-ray Source523 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.090
Detector resolution: 16.0143 pixels mm-1θmax = 28.8°, θmin = 4.1°
φ and ω scansh = 2626
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 = 1010
Tmin = 0.841, Tmax = 0.977l = 66
29572 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.035H-atom parameters constrained
wR(F2) = 0.084 w = 1/[σ2(F2) + (0.05P)2],
where P = [max(Fo2,0) + 2Fc2]/3
S = 0.71(Δ/σ)max = 0.000175
1016 reflectionsΔρmax = 0.85 e Å3
68 parametersΔρmin = 0.75 e Å3
2 restraints
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Na10.00000.50000.50000.0257
O20.07435 (8)0.40815 (19)0.1580 (3)0.0276
O30.04000 (11)0.25000.2445 (5)0.0272
S40.07829 (4)0.25000.00332 (18)0.0221
C50.16374 (18)0.25000.1213 (8)0.0298
F60.17651 (7)0.38906 (18)0.2728 (3)0.0463
F70.20718 (11)0.25000.0809 (5)0.0611
N80.07710 (15)0.25000.3156 (6)0.0332
C90.11529 (17)0.25000.1464 (8)0.0258
C100.16418 (19)0.250000 (7)0.0663 (7)0.0342
H110.20580.25000.01240.0500*
H120.15920.34540.19060.0500*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Na10.0313 (7)0.0184 (7)0.0273 (7)0.0010 (5)0.0007 (7)0.0023 (7)
O20.0364 (9)0.0191 (9)0.0274 (8)0.0025 (7)0.0051 (8)0.0079 (8)
O30.0339 (14)0.0259 (13)0.0218 (12)0.00000.0008 (11)0.0000
S40.0279 (4)0.0171 (4)0.0213 (4)0.00000.0022 (5)0.0000
C50.034 (2)0.024 (2)0.031 (2)0.00000.004 (2)0.0000
F60.0486 (9)0.0278 (8)0.0626 (11)0.0049 (7)0.0240 (8)0.0059 (9)
F70.0360 (13)0.088 (2)0.0594 (17)0.00000.0076 (13)0.0000
N80.0306 (16)0.0307 (17)0.0384 (18)0.00000.0050 (17)0.0000
C90.0244 (19)0.0168 (18)0.036 (2)0.00000.0051 (19)0.0000
C100.036 (2)0.026 (2)0.040 (3)0.00000.0095 (19)0.0000
Geometric parameters (Å, º) top
Na1—O2i2.3558 (14)C5—F6iv1.328 (2)
Na1—O3ii2.4315 (14)C5—F61.328 (2)
Na1—O3iii2.4315 (14)C5—F71.322 (4)
Na1—N8i2.627 (2)N8—C91.131 (4)
Na1—O22.3558 (14)C9—C101.434 (5)
Na1—N82.627 (2)C10—H12iv0.960
O2—S41.4360 (15)C10—H110.875
O3—S41.441 (2)C10—H120.960
S4—C51.819 (4)
O2i—Na1—O3ii94.37 (6)O2—S4—O2iv115.60 (13)
O2i—Na1—O3iii85.63 (6)O3—S4—C5102.50 (15)
O3ii—Na1—O3iii179.995O2—S4—C5103.32 (9)
O2i—Na1—N8i84.64 (7)O2iv—S4—C5103.32 (9)
O3ii—Na1—N8i101.84 (7)S4—C5—F6iv111.76 (19)
O3iii—Na1—N8i78.16 (7)S4—C5—F6111.76 (19)
O2i—Na1—O2179.995F6iv—C5—F6107.2 (3)
O3ii—Na1—O285.63 (6)S4—C5—F7111.5 (2)
O3iii—Na1—O294.37 (6)F6iv—C5—F7107.2 (2)
N8i—Na1—O295.36 (7)F6—C5—F7107.2 (2)
O2i—Na1—N895.36 (7)Na1—N8—Na1iv93.98 (10)
O3ii—Na1—N878.16 (7)Na1—N8—C9130.72 (8)
O3iii—Na1—N8101.84 (7)Na1iv—N8—C9130.72 (8)
N8i—Na1—N8179.996N8—C9—C10179.5 (4)
O2—Na1—N884.64 (7)C9—C10—H12iv113.2
Na1—O2—S4131.82 (9)C9—C10—H11115.5
Na1v—O3—Na1vi104.36 (8)H12iv—C10—H11106.9
Na1v—O3—S4127.82 (4)C9—C10—H12113.2
Na1vi—O3—S4127.82 (4)H12iv—C10—H1299.6
O3—S4—O2114.79 (8)H11—C10—H12106.9
O3—S4—O2iv114.79 (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, z1; (vi) x, y+1/2, z1.
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds