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Commercially available nitro­nium tetra­fluoro­borate, NO2+·BF4-, has been recrystallized from CH2Cl2 as a side-product of a reaction in which it has been used as a starting material. Both the NO2+ cations and the BF4-anions are packed in considerably distorted cubic environments. The N=O distances of 1.1153 (8) and 1.1160 (7) Å as well as the O=N=O bond angle of 179.89 (7)° are similar to those found in other NO2+-containing salts described in the literature.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807000207/wm2080sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807000207/wm2080Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 100 K
  • Mean [sigma](O-N) = 0.001 Å
  • R factor = 0.019
  • wR factor = 0.061
  • Data-to-parameter ratio = 10.5

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT431_ALERT_2_A Short Inter HL..A Contact F1 .. N1 .. 2.50 Ang.
Author Response: Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F2 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F5 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F6 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion
PLAT431_ALERT_2_A Short Inter HL..A Contact  F2     ..  N1      ..       2.48 Ang.
Author Response: Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F2 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F5 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F6 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion
PLAT431_ALERT_2_A Short Inter HL..A Contact  F5     ..  N1      ..       2.47 Ang.
Author Response: Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F2 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F5 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F6 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion
PLAT431_ALERT_2_A Short Inter HL..A Contact  F6     ..  N1      ..       2.48 Ang.
Author Response: Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F2 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F5 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F6 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion

Alert level B PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving . ? PLAT431_ALERT_2_B Short Inter HL..A Contact F2 .. O2 .. 2.68 Ang.
Author Response: Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F2 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F5 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F6 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion
PLAT431_ALERT_2_B Short Inter HL..A Contact  F5     ..  O1      ..       2.68 Ang.
Author Response: Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F2 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F5 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F6 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion
PLAT431_ALERT_2_B Short Inter HL..A Contact  F6     ..  O2      ..       2.67 Ang.
Author Response: Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F2 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F5 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F6 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion

Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT431_ALERT_2_C Short Inter HL..A Contact F1 .. O1 .. 2.72 Ang.
Author Response: Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F2 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F5 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F6 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion
PLAT431_ALERT_2_C Short Inter HL..A Contact  F1     ..  O2      ..       2.76 Ang.
Author Response: Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F2 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F5 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F6 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion
PLAT431_ALERT_2_C Short Inter HL..A Contact  F1     ..  O2      ..       2.79 Ang.
Author Response: Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F2 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F5 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F6 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion
PLAT431_ALERT_2_C Short Inter HL..A Contact  F2     ..  O1      ..       2.76 Ang.
Author Response: Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F2 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F5 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F6 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion
PLAT431_ALERT_2_C Short Inter HL..A Contact  F2     ..  O1      ..       2.78 Ang.
Author Response: Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F2 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F5 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F6 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion
PLAT431_ALERT_2_C Short Inter HL..A Contact  F2     ..  O1      ..       2.90 Ang.
Author Response: Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F2 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F5 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F6 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion
PLAT431_ALERT_2_C Short Inter HL..A Contact  F5     ..  O2      ..       2.75 Ang.
Author Response: Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F2 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F5 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F6 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion
PLAT431_ALERT_2_C Short Inter HL..A Contact  F5     ..  O2      ..       2.96 Ang.
Author Response: Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F2 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F5 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F6 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion
PLAT431_ALERT_2_C Short Inter HL..A Contact  F6     ..  O1      ..       2.76 Ang.
Author Response: Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F2 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F5 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion PROBLEM: Short Inter HL..A Contact F6 .. N1 .. 2.50 Ang. RESPONSE: Bonding interaction between cation and anion Bonding interaction between cation and anion
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2
              N O2

4 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 12 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 17 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 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: XPOSE (STOE, 2003); cell refinement: CELL (STOE, 2003); data reduction: X-RED32 (STOE, 2003); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Crystal Impact, 2006); software used to prepare material for publication: SHELXL97.

Nitronium Tetrafluoroborate top
Crystal data top
[NO2][BF4]F(000) = 64
Mr = 132.82Dx = 2.232 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 2652 reflections
a = 6.5567 (13) Åθ = 1.5–26.0°
b = 6.8243 (14) ŵ = 0.30 mm1
c = 9.1244 (18) ÅT = 100 K
β = 104.40 (3)°Block, colourless
V = 395.44 (14) Å30.4 × 0.2 × 0.2 mm
Z = 4
Data collection top
STOE IPDS-II
diffractometer
662 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.027
Graphite monochromatorθmax = 26.0°, θmin = 3.2°
φ scansh = 88
2652 measured reflectionsk = 88
768 independent reflectionsl = 1111
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullPrimary atom site location: structure-invariant direct methods
R[F2 > 2σ(F2)] = 0.019Secondary atom site location: difference Fourier map
wR(F2) = 0.061 w = 1/[σ2(Fo2) + (0.0289P)2 + 0.0515P]
where P = (Fo2 + 2Fc2)/3
S = 1.16(Δ/σ)max = 0.019
768 reflectionsΔρmax = 0.13 e Å3
73 parametersΔρmin = 0.12 e Å3
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
F10.91795 (6)0.18853 (6)0.03448 (4)0.02119 (10)
F20.56288 (6)0.20088 (6)0.05137 (4)0.02109 (10)
F50.73340 (6)0.42075 (6)0.12365 (5)0.02709 (11)
F60.76422 (6)0.43746 (6)0.11913 (5)0.02784 (11)
B10.74477 (10)0.31239 (11)0.00318 (7)0.01633 (17)
O20.14914 (7)0.19493 (7)0.18388 (5)0.02076 (12)
O10.33678 (7)0.32845 (7)0.33137 (5)0.02034 (12)
N10.24313 (8)0.26166 (8)0.25757 (5)0.01675 (14)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
F10.01870 (18)0.0205 (2)0.02336 (19)0.00454 (14)0.00321 (16)0.00039 (16)
F20.01816 (18)0.0210 (2)0.02302 (19)0.00364 (15)0.00311 (16)0.00071 (15)
F50.0292 (2)0.0249 (2)0.0259 (2)0.00382 (17)0.00454 (18)0.00991 (17)
F60.0297 (2)0.0236 (2)0.0296 (2)0.00244 (16)0.00612 (18)0.01012 (17)
B10.0160 (3)0.0152 (4)0.0174 (4)0.0001 (3)0.0034 (3)0.0003 (3)
O20.0197 (2)0.0253 (3)0.0183 (2)0.00407 (19)0.00657 (18)0.00158 (19)
O10.0203 (2)0.0231 (2)0.0186 (2)0.00378 (18)0.00684 (18)0.00141 (19)
N10.0163 (3)0.0168 (3)0.0157 (3)0.0001 (2)0.0013 (2)0.0048 (2)
Geometric parameters (Å, º) top
F1—B11.3885 (8)F6—B11.3896 (9)
F2—B11.3907 (8)O2—N11.1160 (7)
F5—B11.3908 (9)O1—N11.1153 (8)
F1—B1—F6109.76 (6)F6—B1—F5109.93 (6)
F1—B1—F2109.23 (6)F2—B1—F5109.56 (6)
F6—B1—F2109.22 (5)O1—N1—O2179.89 (7)
F1—B1—F5109.12 (5)
 

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