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The Sn atom in the title compound, [Sn(C7H4F3)4], is located on a site of symmetry \overline{4} and has tetra­hedral geometry, with an Sn-C bond distance of 2.149 (4) Å, and C-Sn-C bond angles of 107.89 (19) and 112.7 (4)°.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805012213/ng6134sup1.cif
Contains datablocks general, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805012213/ng6134Isup2.hkl
Contains datablock I

CCDC reference: 272049

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](n-C) = 0.007 Å
  • Disorder in main residue
  • R factor = 0.051
  • wR factor = 0.157
  • Data-to-parameter ratio = 10.0

checkCIF/PLATON results

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Alert level C PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C7
Author Response: Atom is a component of a disordered residue and is connected to the disordered F atoms which have high thermal motion.
PLAT301_ALERT_3_C Main Residue  Disorder .........................      23.00 Perc.

Alert level G REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure From the CIF: _diffrn_reflns_theta_max 27.50 From the CIF: _reflns_number_total 883 Count of symmetry unique reflns 882 Completeness (_total/calc) 100.11% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1 Fraction of Friedel pairs measured 0.001 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 1 ALERT level G = General alerts; check 2 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 1 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1996); cell refinement: MSC/AFC Diffractometer Control Software; data reduction: TEXSAN for Windows (Molecular Structure Corporation, 1999); program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: TEXSAN for Windows.

Tetrakis[4-(trifluoromethyl)phenyl]stannane top
Crystal data top
[Sn(C7H4F3)4]Dx = 1.651 Mg m3
Mr = 699.12Mo Kα radiation, λ = 0.71069 Å
Tetragonal, I4Cell parameters from 25 reflections
Hall symbol: I -4θ = 9.5–12.0°
a = 14.748 (5) ŵ = 1.00 mm1
c = 6.465 (8) ÅT = 293 K
V = 1406.1 (18) Å3Needle, colourless
Z = 20.40 × 0.15 × 0.07 mm
F(000) = 684
Data collection top
Rigaku AFC-7R
diffractometer
567 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.039
Graphite monochromatorθmax = 27.5°, θmin = 2.8°
ω–2θ scansh = 019
Absorption correction: ψ scan
(North et al., 1968)
k = 019
Tmin = 0.695, Tmax = 0.934l = 08
949 measured reflections3 standard reflections every 150 reflections
883 independent reflections intensity decay: 1.3
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)] = 0.051H-atom parameters constrained
wR(F2) = 0.157 w = 1/[σ2(Fo2) + (0.1052P)2]
where P = (Fo2 + 2Fc2)/3
S = 0.98(Δ/σ)max < 0.001
883 reflectionsΔρmax = 0.72 e Å3
88 parametersΔρmin = 0.73 e Å3
117 restraintsAbsolute structure: No Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.12 (12)
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*/UeqOcc. (<1)
Sn0.00000.00000.00000.0505 (5)
F10.1202 (10)0.3276 (10)0.734 (2)0.149 (7)0.681 (17)
F20.1661 (7)0.3956 (8)0.465 (2)0.103 (5)0.681 (17)
F30.0294 (6)0.4109 (7)0.5663 (18)0.091 (4)0.681 (17)
F1'0.1723 (12)0.3377 (13)0.645 (4)0.149 (7)0.319 (17)
F2'0.1093 (17)0.4260 (8)0.430 (2)0.103 (5)0.319 (17)
F3'0.0338 (10)0.3731 (13)0.683 (3)0.091 (4)0.319 (17)
C10.0302 (4)0.1175 (4)0.1842 (10)0.054 (2)
C20.0298 (3)0.1486 (4)0.3341 (11)0.060 (3)
H20.08420.11820.35680.072*
C30.0085 (3)0.2250 (4)0.4501 (9)0.062 (3)
H30.04870.24580.55040.074*
C40.0727 (3)0.2704 (3)0.4162 (8)0.056 (2)
C50.1327 (3)0.2393 (4)0.2663 (10)0.073 (3)
H50.18710.26970.24360.087*
C60.1114 (4)0.1628 (4)0.1503 (10)0.063 (3)
H60.15160.14200.05000.075*
C70.0951 (4)0.3517 (4)0.5429 (11)0.079 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Sn0.0471 (5)0.0471 (5)0.0572 (8)0.0000.0000.000
F10.168 (9)0.143 (8)0.135 (9)0.005 (6)0.019 (7)0.021 (6)
F20.095 (6)0.097 (6)0.117 (8)0.031 (5)0.008 (6)0.010 (5)
F30.096 (5)0.078 (6)0.100 (8)0.009 (4)0.004 (5)0.023 (5)
F1'0.168 (9)0.143 (8)0.135 (9)0.005 (6)0.019 (7)0.021 (6)
F2'0.095 (6)0.097 (6)0.117 (8)0.031 (5)0.008 (6)0.010 (5)
F3'0.096 (5)0.078 (6)0.100 (8)0.009 (4)0.004 (5)0.023 (5)
C10.048 (5)0.055 (5)0.059 (5)0.003 (4)0.006 (4)0.008 (5)
C20.052 (5)0.063 (5)0.065 (6)0.011 (4)0.009 (5)0.003 (5)
C30.056 (5)0.064 (5)0.066 (9)0.004 (4)0.007 (4)0.013 (5)
C40.047 (4)0.054 (5)0.066 (6)0.001 (4)0.001 (4)0.008 (4)
C50.051 (5)0.077 (6)0.091 (7)0.013 (5)0.015 (5)0.016 (6)
C60.048 (5)0.072 (6)0.069 (6)0.004 (4)0.007 (5)0.001 (5)
C70.081 (6)0.076 (6)0.080 (9)0.003 (5)0.005 (6)0.020 (6)
Geometric parameters (Å, º) top
Sn—C1i2.149 (4)C1—C61.3900
Sn—C12.149 (4)C2—C31.3900
Sn—C1ii2.149 (4)C2—H20.9300
Sn—C1iii2.149 (4)C3—C41.3900
F1—C71.338 (9)C3—H30.9300
F2—C71.329 (8)C4—C51.3900
F3—C71.313 (8)C4—C71.4889
F1'—C71.331 (9)C5—C61.3900
F2'—C71.333 (9)C5—H50.9300
F3'—C71.319 (9)C6—H60.9300
C1—C21.3900
C1i—Sn—C1107.89 (19)C6—C5—C4120.0
C1i—Sn—C1ii112.7 (4)C6—C5—H5120.0
C1—Sn—C1ii107.89 (18)C4—C5—H5120.0
C1i—Sn—C1iii107.89 (18)C5—C6—C1120.0
C1—Sn—C1iii112.7 (4)C5—C6—H6120.0
C1ii—Sn—C1iii107.89 (19)C1—C6—H6120.0
C2—C1—C6120.0F3—C7—F2107.5 (6)
C2—C1—Sn121.4 (3)F3'—C7—F1'106.5 (7)
C6—C1—Sn118.6 (3)F3'—C7—F2'106.6 (7)
C1—C2—C3120.0F1'—C7—F2'105.3 (7)
C1—C2—H2120.0F3—C7—F1105.9 (7)
C3—C2—H2120.0F2—C7—F1105.1 (7)
C4—C3—C2120.0F3—C7—C4115.8 (6)
C4—C3—H3120.0F3'—C7—C4114.8 (6)
C2—C3—H3120.0F2—C7—C4111.1 (6)
C3—C4—C5120.0F1'—C7—C4109.7 (7)
C3—C4—C7119.4F2'—C7—C4113.3 (6)
C5—C4—C7120.5F1—C7—C4110.9 (8)
Symmetry codes: (i) y, x, z; (ii) y, x, z; (iii) x, y, z.
 

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