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In the title compound, C4H11BrN+·BF4-, both ions lie on crystallographic mirror planes, and the compound is isomorphous with the chloro­methyl analog. The C-Br distance is 1.927 (2) Å.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806027188/rz2057sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806027188/rz2057Isup2.hkl
Contains datablock I

CCDC reference: 618311

Key indicators

  • Single-crystal X-ray study
  • T = 115 K
  • Mean [sigma](F-B) = 0.003 Å
  • R factor = 0.027
  • wR factor = 0.056
  • Data-to-parameter ratio = 19.2

checkCIF/PLATON results

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Alert level C PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct... 6 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.12 Ratio
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: COLLECT (Nonius, 2000); cell refinement: SCALEPACK (Otwinowski & Minor, 1997); data reduction: SCALEPACK and DENZO (Otwinowski & Minor, 1997); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: SHELXL97.

(Bromomethyl)trimethylammonium tetrafluoroborate top
Crystal data top
C4H11BrN+·BF4F(000) = 236
Mr = 239.86Dx = 1.897 Mg m3
Monoclinic, P21/mMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybCell parameters from 1455 reflections
a = 5.9478 (15) Åθ = 2.5–32.0°
b = 7.7276 (12) ŵ = 4.90 mm1
c = 9.428 (2) ÅT = 115 K
β = 104.274 (9)°Lath, colorless
V = 419.95 (15) Å30.22 × 0.15 × 0.02 mm
Z = 2
Data collection top
Nonius KappaCCD (with an Oxford Cryosystems Cryostream cooler)
diffractometer
1519 independent reflections
Radiation source: fine-focus sealed tube1307 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.023
ω scans with κ offsetsθmax = 31.8°, θmin = 3.5°
Absorption correction: multi-scan
(SCALEPACK; Otwinowski & Minor, 1997)
h = 88
Tmin = 0.410, Tmax = 0.908k = 119
9258 measured reflectionsl = 1313
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.027Only H-atom coordinates refined
wR(F2) = 0.056 w = 1/[σ2(Fo2) + (0.019P)2 + 0.2967P]
where P = (Fo2 + 2Fc2)/3
S = 1.05(Δ/σ)max < 0.001
1519 reflectionsΔρmax = 0.48 e Å3
79 parametersΔρmin = 0.63 e Å3
0 restraintsExtinction correction: SHELXL97 (Sheldrick, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0090 (17)
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Br10.57784 (5)0.25000.49215 (3)0.02011 (9)
F10.2903 (3)0.75000.84247 (16)0.0224 (3)
F20.0831 (3)0.75000.86145 (17)0.0254 (3)
F30.01638 (18)0.89741 (13)0.67585 (11)0.0218 (2)
N10.4747 (3)0.25000.77277 (19)0.0106 (3)
C10.3575 (4)0.25000.6115 (2)0.0141 (4)
H10.271 (3)0.353 (3)0.592 (2)0.017*
C20.2836 (4)0.25000.8520 (3)0.0161 (4)
H2A0.349 (6)0.25000.951 (4)0.024*
H2B0.193 (4)0.350 (3)0.819 (2)0.024*
C30.6206 (3)0.4091 (2)0.81503 (18)0.0151 (3)
H3A0.733 (4)0.409 (3)0.763 (2)0.023*
H3B0.686 (4)0.401 (3)0.914 (2)0.023*
H3C0.520 (4)0.505 (3)0.795 (2)0.023*
B10.0567 (5)0.75000.7637 (3)0.0138 (5)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Br10.02883 (15)0.01919 (13)0.01553 (12)0.0000.01160 (9)0.000
F10.0149 (7)0.0285 (8)0.0211 (7)0.0000.0008 (6)0.000
F20.0247 (8)0.0316 (8)0.0245 (8)0.0000.0150 (7)0.000
F30.0258 (6)0.0153 (5)0.0243 (5)0.0029 (4)0.0062 (4)0.0049 (4)
N10.0123 (9)0.0089 (8)0.0110 (8)0.0000.0039 (7)0.000
C10.0134 (10)0.0172 (10)0.0119 (9)0.0000.0034 (8)0.000
C20.0143 (11)0.0199 (11)0.0159 (10)0.0000.0070 (9)0.000
C30.0183 (8)0.0113 (7)0.0160 (7)0.0038 (6)0.0049 (6)0.0016 (6)
B10.0172 (12)0.0115 (10)0.0138 (10)0.0000.0057 (9)0.000
Geometric parameters (Å, º) top
Br1—C11.927 (2)C1—H10.94 (2)
F1—B11.405 (3)C2—H2A0.92 (3)
F2—B11.385 (3)C2—H2B0.95 (2)
F3—B11.3938 (17)C3—H3A0.92 (2)
N1—C31.5014 (19)C3—H3B0.92 (2)
N1—C3i1.5014 (19)C3—H3C0.94 (2)
N1—C21.506 (3)B1—F3ii1.3938 (17)
N1—C11.508 (3)
C3—N1—C3i109.99 (18)N1—C3—H3A107.6 (14)
C3—N1—C2109.03 (11)N1—C3—H3B106.5 (14)
C3i—N1—C2109.02 (11)H3A—C3—H3B111.4 (19)
C3—N1—C1111.15 (11)N1—C3—H3C107.2 (13)
C3i—N1—C1111.15 (11)H3A—C3—H3C113.5 (19)
C2—N1—C1106.40 (18)H3B—C3—H3C110.3 (18)
N1—C1—Br1112.14 (16)F2—B1—F3110.59 (14)
N1—C1—H1106.7 (12)F2—B1—F3ii110.59 (14)
Br1—C1—H1107.8 (12)F3—B1—F3ii109.62 (19)
N1—C2—H2A109 (2)F2—B1—F1109.01 (19)
N1—C2—H2B106.0 (13)F3—B1—F1108.48 (14)
H2A—C2—H2B113.2 (16)F3ii—B1—F1108.48 (14)
C3—N1—C1—Br161.43 (12)C2—N1—C1—Br1180.0
C3i—N1—C1—Br161.43 (12)
Symmetry codes: (i) x, y+1/2, z; (ii) x, y+3/2, z.
 

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