Download citation
Download citation
link to html
The crystal structure of thallium perfluoro­tetra­phenyl­borate, Tl+·B(C6F5)4, consists of discrete partial occupancy Tl cations lying on threefold rotation axes, surrounded by perfluoro­tetra­phenyl­borate anions, with Tl...F inter­actions in the range 2.942 (4)–3.663 (4) Å.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805025808/lh6488sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805025808/lh6488Isup2.hkl
Contains datablock I

CCDC reference: 283957

Key indicators

  • Single-crystal X-ray study
  • T = 123 K
  • Mean [sigma](C-C) = 0.009 Å
  • Disorder in solvent or counterion
  • R factor = 0.040
  • wR factor = 0.087
  • Data-to-parameter ratio = 11.7

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT040_ALERT_1_C No H-atoms in this Carbon Containing Compound .. ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 75.00 Perc. PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9
Alert level G REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values From the CIF: _diffrn_reflns_theta_max 27.50 From the CIF: _reflns_number_total 1236 From the CIF: _diffrn_reflns_limit_ max hkl 24. 17. 17. From the CIF: _diffrn_reflns_limit_ min hkl -24. -17. -17. TEST1: Expected hkl limits for theta max Calculated maximum hkl 24. 24. 24. Calculated minimum hkl -24. -24. -24. REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.50 From the CIF: _reflns_number_total 1236 Count of symmetry unique reflns 732 Completeness (_total/calc) 168.85% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 504 Fraction of Friedel pairs measured 0.689 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 3 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 1 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: Please supply; cell refinement: Please supply; data reduction: Please supply; program(s) used to solve structure: Please supply; program(s) used to refine structure: Please supply; molecular graphics: Please supply; software used to prepare material for publication: Please supply.

Thallium perfluorotetraphenylborate top
Crystal data top
Tl+·C24BF20Dx = 2.528 Mg m3
Mr = 883.42Mo Kα radiation, λ = 0.71073 Å
Cubic, I43dCell parameters from 2240 reflections
Hall symbol: I -4bd 2c 3θ = 4.0–27.5°
a = 19.095 (12) ŵ = 7.14 mm1
V = 6962 (8) Å3T = 123 K
Z = 12Plate, colorless
F(000) = 49200.10 × 0.08 × 0.05 mm
Data collection top
Nonius KappaCCD
diffractometer
1236 independent reflections
Radiation source: fine-focus sealed tube949 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.051
ω and φ scansθmax = 27.5°, θmin = 4.0°
Absorption correction: multi-scan
(SORTAV; Blessing, 1997)
h = 2424
Tmin = 0.523, Tmax = 0.703k = 1717
2240 measured reflectionsl = 1717
Refinement top
Refinement on F2 w = 1/[σ2(Fo2) + (0.0365P)2 + 3.02P]
where P = (Fo2 + 2Fc2)/3
Least-squares matrix: full(Δ/σ)max = 0.001
R[F2 > 2σ(F2)] = 0.040Δρmax = 0.65 e Å3
wR(F2) = 0.087Δρmin = 0.69 e Å3
S = 1.03Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
1236 reflectionsExtinction coefficient: 0.00038 (5)
106 parametersAbsolute structure: Flack (1983), 504 Friedel pairs
0 restraintsAbsolute structure parameter: 0.007 (13)
Primary atom site location: structure-invariant direct methods
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Tl10.24315 (2)0.24315 (2)0.24315 (2)0.0396 (2)0.75
F10.10699 (18)0.08402 (18)0.43741 (18)0.0278 (8)
F20.08684 (18)0.0109 (2)0.3404 (2)0.0418 (10)
F30.1950 (2)0.0853 (2)0.28459 (19)0.0389 (10)
F40.3274 (2)0.0575 (2)0.3284 (2)0.0390 (10)
F50.35129 (18)0.03994 (17)0.42775 (19)0.0267 (9)
C10.2318 (3)0.0702 (3)0.4353 (3)0.0198 (13)
C20.1656 (3)0.0527 (3)0.4113 (3)0.0267 (15)
C30.1528 (3)0.0022 (4)0.3601 (3)0.0298 (14)
C40.2073 (4)0.0349 (3)0.3329 (3)0.0286 (16)
C50.2745 (3)0.0207 (3)0.3552 (3)0.0230 (14)
C60.2839 (3)0.0303 (3)0.4056 (3)0.0234 (14)
B10.25000.12500.50000.018 (2)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Tl10.0396 (2)0.0396 (2)0.0396 (2)0.0020 (2)0.0020 (2)0.0020 (2)
F10.020 (2)0.029 (2)0.034 (2)0.001 (2)0.001 (2)0.003 (2)
F20.032 (2)0.043 (2)0.050 (2)0.006 (2)0.014 (2)0.013 (2)
F30.053 (3)0.030 (2)0.033 (2)0.004 (2)0.006 (2)0.009 (2)
F40.045 (2)0.038 (2)0.034 (2)0.010 (2)0.006 (2)0.012 (2)
F50.023 (2)0.027 (2)0.030 (2)0.002 (2)0.001 (2)0.005 (2)
C10.026 (3)0.016 (3)0.017 (3)0.005 (2)0.002 (3)0.006 (2)
C20.025 (3)0.023 (3)0.032 (4)0.009 (3)0.003 (3)0.002 (3)
C30.035 (3)0.026 (3)0.028 (3)0.004 (4)0.009 (3)0.002 (3)
C40.052 (5)0.013 (3)0.021 (3)0.002 (3)0.005 (3)0.003 (3)
C50.031 (3)0.016 (3)0.022 (3)0.009 (2)0.004 (3)0.000 (3)
C60.015 (3)0.022 (3)0.032 (4)0.003 (2)0.001 (3)0.007 (3)
B10.018 (4)0.017 (6)0.018 (4)0.0000.0000.000
Geometric parameters (Å, º) top
F1—C21.364 (7)C2—C31.394 (9)
F2—C31.338 (7)C3—C41.363 (9)
F3—C41.353 (7)C4—C51.378 (9)
F4—C51.333 (6)C5—C61.381 (9)
F5—C61.368 (7)B1—C1i1.655 (6)
C1—C61.375 (8)B1—C1ii1.655 (6)
C1—C21.386 (8)B1—C1iii1.656 (6)
C1—B11.656 (6)
C6—C1—C2112.9 (5)F4—C5—C4118.8 (6)
C6—C1—B1120.4 (5)F4—C5—C6122.7 (6)
C2—C1—B1126.2 (5)C4—C5—C6118.4 (5)
F1—C2—C1121.4 (6)F5—C6—C1118.6 (5)
F1—C2—C3114.6 (5)F5—C6—C5115.7 (5)
C1—C2—C3124.0 (6)C1—C6—C5125.8 (6)
F2—C3—C4121.0 (6)C1i—B1—C1ii101.6 (4)
F2—C3—C2119.4 (6)C1i—B1—C1113.6 (2)
C4—C3—C2119.5 (5)C1ii—B1—C1113.6 (2)
F3—C4—C3119.7 (6)C1i—B1—C1iii113.6 (2)
F3—C4—C5120.9 (6)C1ii—B1—C1iii113.6 (2)
C3—C4—C5119.3 (5)C1—B1—C1iii101.6 (4)
C6—C1—C2—F1176.5 (5)C3—C4—C5—C61.1 (10)
B1—C1—C2—F14.3 (9)C2—C1—C6—F5176.6 (5)
C6—C1—C2—C32.7 (9)B1—C1—C6—F53.9 (8)
B1—C1—C2—C3175.0 (5)C2—C1—C6—C52.3 (9)
F1—C2—C3—F20.8 (9)B1—C1—C6—C5175.0 (5)
C1—C2—C3—F2179.9 (6)F4—C5—C6—F51.3 (8)
F1—C2—C3—C4176.7 (6)C4—C5—C6—F5177.3 (5)
C1—C2—C3—C42.5 (11)F4—C5—C6—C1179.8 (5)
F2—C3—C4—F30.7 (9)C4—C5—C6—C11.6 (10)
C2—C3—C4—F3178.2 (6)C6—C1—B1—C1i168.2 (5)
F2—C3—C4—C5179.1 (6)C2—C1—B1—C1i20.1 (5)
C2—C3—C4—C51.6 (10)C6—C1—B1—C1ii52.8 (4)
F3—C4—C5—F40.0 (9)C2—C1—B1—C1ii135.5 (7)
C3—C4—C5—F4179.8 (5)C6—C1—B1—C1iii69.5 (5)
F3—C4—C5—C6178.7 (5)C2—C1—B1—C1iii102.2 (6)
Symmetry codes: (i) z1/4, y+1/4, x+3/4; (ii) z+3/4, y+1/4, x+1/4; (iii) x+1/2, y, z+1.
 

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