metal-organic compounds
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 TlF interactions in the range 2.942 (4)–3.663 (4) Å.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805025808/lh6488sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805025808/lh6488Isup2.hkl |
CCDC reference: 283957
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+·C24BF20− | Dx = 2.528 Mg m−3 |
Mr = 883.42 | Mo Kα radiation, λ = 0.71073 Å |
Cubic, I43d | Cell parameters from 2240 reflections |
Hall symbol: I -4bd 2c 3 | θ = 4.0–27.5° |
a = 19.095 (12) Å | µ = 7.14 mm−1 |
V = 6962 (8) Å3 | T = 123 K |
Z = 12 | Plate, colorless |
F(000) = 4920 | 0.10 × 0.08 × 0.05 mm |
Data collection top
Nonius KappaCCD diffractometer | 1236 independent reflections |
Radiation source: fine-focus sealed tube | 949 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.051 |
ω and φ scans | θmax = 27.5°, θmin = 4.0° |
Absorption correction: multi-scan (SORTAV; Blessing, 1997) | h = −24→24 |
Tmin = 0.523, Tmax = 0.703 | k = −17→17 |
2240 measured reflections | l = −17→17 |
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)] = 0.040 | Δρmax = 0.65 e Å−3 |
wR(F2) = 0.087 | Δρmin = −0.69 e Å−3 |
S = 1.03 | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
1236 reflections | Extinction coefficient: 0.00038 (5) |
106 parameters | Absolute structure: Flack (1983), 504 Friedel pairs |
0 restraints | Absolute 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
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Tl1 | 0.24315 (2) | 0.24315 (2) | 0.24315 (2) | 0.0396 (2) | 0.75 |
F1 | 0.10699 (18) | 0.08402 (18) | 0.43741 (18) | 0.0278 (8) | |
F2 | 0.08684 (18) | −0.0109 (2) | 0.3404 (2) | 0.0418 (10) | |
F3 | 0.1950 (2) | −0.0853 (2) | 0.28459 (19) | 0.0389 (10) | |
F4 | 0.3274 (2) | −0.0575 (2) | 0.3284 (2) | 0.0390 (10) | |
F5 | 0.35129 (18) | 0.03994 (17) | 0.42775 (19) | 0.0267 (9) | |
C1 | 0.2318 (3) | 0.0702 (3) | 0.4353 (3) | 0.0198 (13) | |
C2 | 0.1656 (3) | 0.0527 (3) | 0.4113 (3) | 0.0267 (15) | |
C3 | 0.1528 (3) | 0.0022 (4) | 0.3601 (3) | 0.0298 (14) | |
C4 | 0.2073 (4) | −0.0349 (3) | 0.3329 (3) | 0.0286 (16) | |
C5 | 0.2745 (3) | −0.0207 (3) | 0.3552 (3) | 0.0230 (14) | |
C6 | 0.2839 (3) | 0.0303 (3) | 0.4056 (3) | 0.0234 (14) | |
B1 | 0.2500 | 0.1250 | 0.5000 | 0.018 (2) |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Tl1 | 0.0396 (2) | 0.0396 (2) | 0.0396 (2) | −0.0020 (2) | −0.0020 (2) | −0.0020 (2) |
F1 | 0.020 (2) | 0.029 (2) | 0.034 (2) | −0.001 (2) | −0.001 (2) | −0.003 (2) |
F2 | 0.032 (2) | 0.043 (2) | 0.050 (2) | −0.006 (2) | −0.014 (2) | −0.013 (2) |
F3 | 0.053 (3) | 0.030 (2) | 0.033 (2) | 0.004 (2) | −0.006 (2) | −0.009 (2) |
F4 | 0.045 (2) | 0.038 (2) | 0.034 (2) | 0.010 (2) | 0.006 (2) | −0.012 (2) |
F5 | 0.023 (2) | 0.027 (2) | 0.030 (2) | 0.002 (2) | 0.001 (2) | −0.005 (2) |
C1 | 0.026 (3) | 0.016 (3) | 0.017 (3) | −0.005 (2) | −0.002 (3) | 0.006 (2) |
C2 | 0.025 (3) | 0.023 (3) | 0.032 (4) | 0.009 (3) | 0.003 (3) | 0.002 (3) |
C3 | 0.035 (3) | 0.026 (3) | 0.028 (3) | −0.004 (4) | −0.009 (3) | 0.002 (3) |
C4 | 0.052 (5) | 0.013 (3) | 0.021 (3) | −0.002 (3) | −0.005 (3) | −0.003 (3) |
C5 | 0.031 (3) | 0.016 (3) | 0.022 (3) | 0.009 (2) | 0.004 (3) | 0.000 (3) |
C6 | 0.015 (3) | 0.022 (3) | 0.032 (4) | −0.003 (2) | −0.001 (3) | 0.007 (3) |
B1 | 0.018 (4) | 0.017 (6) | 0.018 (4) | 0.000 | 0.000 | 0.000 |
Geometric parameters (Å, º) top
F1—C2 | 1.364 (7) | C2—C3 | 1.394 (9) |
F2—C3 | 1.338 (7) | C3—C4 | 1.363 (9) |
F3—C4 | 1.353 (7) | C4—C5 | 1.378 (9) |
F4—C5 | 1.333 (6) | C5—C6 | 1.381 (9) |
F5—C6 | 1.368 (7) | B1—C1i | 1.655 (6) |
C1—C6 | 1.375 (8) | B1—C1ii | 1.655 (6) |
C1—C2 | 1.386 (8) | B1—C1iii | 1.656 (6) |
C1—B1 | 1.656 (6) | ||
C6—C1—C2 | 112.9 (5) | F4—C5—C4 | 118.8 (6) |
C6—C1—B1 | 120.4 (5) | F4—C5—C6 | 122.7 (6) |
C2—C1—B1 | 126.2 (5) | C4—C5—C6 | 118.4 (5) |
F1—C2—C1 | 121.4 (6) | F5—C6—C1 | 118.6 (5) |
F1—C2—C3 | 114.6 (5) | F5—C6—C5 | 115.7 (5) |
C1—C2—C3 | 124.0 (6) | C1—C6—C5 | 125.8 (6) |
F2—C3—C4 | 121.0 (6) | C1i—B1—C1ii | 101.6 (4) |
F2—C3—C2 | 119.4 (6) | C1i—B1—C1 | 113.6 (2) |
C4—C3—C2 | 119.5 (5) | C1ii—B1—C1 | 113.6 (2) |
F3—C4—C3 | 119.7 (6) | C1i—B1—C1iii | 113.6 (2) |
F3—C4—C5 | 120.9 (6) | C1ii—B1—C1iii | 113.6 (2) |
C3—C4—C5 | 119.3 (5) | C1—B1—C1iii | 101.6 (4) |
C6—C1—C2—F1 | 176.5 (5) | C3—C4—C5—C6 | 1.1 (10) |
B1—C1—C2—F1 | 4.3 (9) | C2—C1—C6—F5 | −176.6 (5) |
C6—C1—C2—C3 | −2.7 (9) | B1—C1—C6—F5 | −3.9 (8) |
B1—C1—C2—C3 | −175.0 (5) | C2—C1—C6—C5 | 2.3 (9) |
F1—C2—C3—F2 | 0.8 (9) | B1—C1—C6—C5 | 175.0 (5) |
C1—C2—C3—F2 | −179.9 (6) | F4—C5—C6—F5 | −1.3 (8) |
F1—C2—C3—C4 | −176.7 (6) | C4—C5—C6—F5 | 177.3 (5) |
C1—C2—C3—C4 | 2.5 (11) | F4—C5—C6—C1 | 179.8 (5) |
F2—C3—C4—F3 | 0.7 (9) | C4—C5—C6—C1 | −1.6 (10) |
C2—C3—C4—F3 | 178.2 (6) | C6—C1—B1—C1i | 168.2 (5) |
F2—C3—C4—C5 | −179.1 (6) | C2—C1—B1—C1i | −20.1 (5) |
C2—C3—C4—C5 | −1.6 (10) | C6—C1—B1—C1ii | 52.8 (4) |
F3—C4—C5—F4 | 0.0 (9) | C2—C1—B1—C1ii | −135.5 (7) |
C3—C4—C5—F4 | 179.8 (5) | C6—C1—B1—C1iii | −69.5 (5) |
F3—C4—C5—C6 | −178.7 (5) | C2—C1—B1—C1iii | 102.2 (6) |
Symmetry codes: (i) z−1/4, −y+1/4, −x+3/4; (ii) −z+3/4, −y+1/4, x+1/4; (iii) −x+1/2, y, −z+1. |