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The title compound, [Au(C3H9P)2]PF6, a linear two-coordinate gold(I) complex with coordinated trimethyl­phosphine ligands and hexa­fluoro­phosphate as counter-ion, is isomorphous with [Ag(Me3P)2]PF6 and exhibits similar bond distances to [Au(Me3P)2]Cl, thus unconditionally substanti­ating previous comparisons and claims that the ionic radius of Au is smaller than that of Ag. The cation has mirror symmetry, so that the P—Au—P axis lies in this plane. Similarly, the anion has mirror symmetry, with the plane containing an F—P—F axis.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807001699/tk2119sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807001699/tk2119Isup2.hkl
Contains datablock I

CCDC reference: 636816

Key indicators

  • Single-crystal X-ray study
  • T = 100 K
  • Mean [sigma](P-F) = 0.004 Å
  • Disorder in main residue
  • R factor = 0.018
  • wR factor = 0.046
  • Data-to-parameter ratio = 18.8

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for P3
Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.59 PLAT213_ALERT_2_C Atom F1 has ADP max/min Ratio ............. 4.00 prola PLAT213_ALERT_2_C Atom F4 has ADP max/min Ratio ............. 3.30 prola PLAT301_ALERT_3_C Main Residue Disorder ......................... 20.00 Perc.
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 4 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 4 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 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2003); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: X-SEED (Atwood & Barbour, 2003; Barbour, 2001); software used to prepare material for publication: X-SEED.

Bis(trimethylphosphine-κP)gold(I) hexafluorophosphate top
Crystal data top
[Au(C3H9P)2]PF6F(000) = 928
Mr = 494.08Dx = 2.339 Mg m3
Orthorhombic, PnmaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2nCell parameters from 9331 reflections
a = 11.4971 (16) Åθ = 2.3–28.3°
b = 8.5239 (12) ŵ = 10.87 mm1
c = 14.317 (2) ÅT = 100 K
V = 1403.1 (3) Å3Prism, colourless
Z = 40.20 × 0.15 × 0.13 mm
Data collection top
Bruker APEX CCD area-detector
diffractometer
1809 independent reflections
Radiation source: fine-focus sealed tube1766 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.027
ω scansθmax = 28.3°, θmin = 2.3°
Absorption correction: multi-scan
(SADABS; Blessing, 1995)
h = 1515
Tmin = 0.161, Tmax = 0.243k = 1111
13950 measured reflectionsl = 1919
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.018Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.046H-atom parameters constrained
S = 1.04 w = 1/[σ2(Fo2) + (0.0288P)2 + 1.8242P]
where P = (Fo2 + 2Fc2)/3
1809 reflections(Δ/σ)max = 0.001
96 parametersΔρmax = 1.71 e Å3
0 restraintsΔρmin = 0.66 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*/UeqOcc. (<1)
Au10.912547 (11)0.25000.380766 (8)0.01388 (6)
P10.98097 (8)0.25000.22962 (6)0.01395 (17)
P20.84760 (8)0.25000.53287 (6)0.01454 (18)
P30.72638 (10)0.75000.38531 (6)0.0199 (2)
F10.6711 (3)0.8830 (5)0.4456 (3)0.099 (2)0.865 (9)
F20.8372 (3)0.75000.4523 (3)0.0522 (9)
F30.6171 (3)0.75000.3176 (2)0.0450 (8)
F40.7834 (3)0.8792 (5)0.3206 (3)0.093 (2)0.865 (9)
C10.9361 (3)0.0812 (4)0.1626 (2)0.0268 (6)
H1A0.85110.07350.16330.040*
H1B0.96970.01390.19020.040*
H1C0.96330.09220.09810.040*
C21.1381 (3)0.25000.2215 (3)0.0225 (8)
H2A1.16940.33930.25660.034*0.50
H2B1.16140.25850.15590.034*0.50
H2C1.16870.15220.24780.034*0.50
C30.6910 (3)0.25000.5454 (3)0.0207 (8)
H3A0.65820.16100.51100.031*0.50
H3B0.65930.34810.52030.031*0.50
H3C0.67070.24100.61170.031*0.50
C40.8967 (3)0.0818 (4)0.5988 (2)0.0223 (6)
H4A0.98170.07510.59560.033*
H4B0.86250.01370.57240.033*
H4C0.87240.09290.66410.033*
F60.7310 (18)0.925 (2)0.3885 (13)0.048 (6)*0.135 (9)
F70.630 (2)0.75000.4560 (19)0.049 (7)*0.135 (9)
F50.827 (3)0.75000.322 (2)0.062 (9)*0.135 (9)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Au10.01484 (9)0.01507 (9)0.01171 (9)0.0000.00069 (4)0.000
P10.0142 (4)0.0155 (4)0.0121 (4)0.0000.0001 (3)0.000
P20.0194 (4)0.0119 (4)0.0123 (4)0.0000.0011 (3)0.000
P30.0254 (5)0.0152 (5)0.0189 (5)0.0000.0008 (3)0.000
F10.091 (3)0.124 (4)0.081 (3)0.073 (3)0.040 (2)0.081 (3)
F20.0442 (17)0.0460 (19)0.066 (2)0.0000.0278 (16)0.000
F30.0504 (16)0.0428 (18)0.0419 (17)0.0000.0261 (14)0.000
F40.087 (3)0.104 (4)0.089 (3)0.059 (3)0.028 (2)0.069 (3)
C10.0253 (13)0.0299 (16)0.0252 (14)0.0064 (12)0.0027 (11)0.0110 (12)
C20.0148 (17)0.030 (2)0.0224 (18)0.0000.0033 (14)0.000
C30.0228 (18)0.0197 (18)0.0196 (18)0.0000.0059 (14)0.000
C40.0299 (14)0.0183 (14)0.0186 (12)0.0030 (11)0.0005 (11)0.0028 (12)
Geometric parameters (Å, º) top
Au1—P22.3021 (9)P3—F41.581 (3)
Au1—P12.3026 (9)P3—F31.587 (3)
Au1—F6i3.47 (2)P3—F21.595 (3)
P1—C11.804 (3)C1—H1A0.9800
P1—C1ii1.804 (3)C1—H1B0.9800
P1—C21.811 (4)C1—H1C0.9800
P2—C4ii1.806 (3)C2—H2A0.9800
P2—C41.806 (3)C2—H2B0.9800
P2—C31.809 (4)C2—H2C0.9800
P3—F51.47 (3)C3—H3A0.9800
P3—F61.49 (2)C3—H3B0.9800
P3—F6i1.49 (2)C3—H3C0.9800
P3—F71.50 (3)C4—H4A0.9800
P3—F11.560 (3)C4—H4B0.9800
P3—F1i1.560 (3)C4—H4C0.9800
P3—F4i1.581 (3)
P2—Au1—P1178.95 (3)F5—P3—F3104.0 (12)
P2—Au1—F6i77.0 (3)F6—P3—F392.7 (7)
P1—Au1—F6i103.6 (3)F6i—P3—F392.7 (7)
C1—P1—C1ii105.8 (2)F7—P3—F380.1 (11)
C1—P1—C2104.54 (13)F1—P3—F390.88 (15)
C1ii—P1—C2104.54 (13)F1i—P3—F390.88 (15)
C1—P1—Au1113.70 (10)F4i—P3—F388.30 (15)
C1ii—P1—Au1113.70 (10)F4—P3—F388.30 (15)
C2—P1—Au1113.65 (13)F5—P3—F275.3 (13)
C4ii—P2—C4105.0 (2)F6—P3—F287.3 (7)
C4ii—P2—C3105.00 (12)F6i—P3—F287.3 (7)
C4—P2—C3105.00 (12)F7—P3—F2100.6 (10)
C4ii—P2—Au1113.14 (10)F1—P3—F289.57 (15)
C4—P2—Au1113.14 (10)F1i—P3—F289.57 (15)
C3—P2—Au1114.62 (13)F4i—P3—F291.22 (16)
F5—P3—F689.5 (8)F4—P3—F291.22 (16)
F5—P3—F6i89.5 (8)F3—P3—F2179.3 (2)
F6—P3—F6i174.6 (14)P1—C1—H1A109.5
F5—P3—F7175.9 (16)P1—C1—H1B109.5
F6—P3—F790.3 (8)H1A—C1—H1B109.5
F6i—P3—F790.3 (8)P1—C1—H1C109.5
F5—P3—F1131.5 (4)H1A—C1—H1C109.5
F6i—P3—F1136.3 (9)H1B—C1—H1C109.5
F7—P3—F147.6 (3)P1—C2—H2A109.5
F5—P3—F1i131.5 (4)P1—C2—H2B109.5
F6—P3—F1i136.3 (9)H2A—C2—H2B109.5
F7—P3—F1i47.6 (3)P1—C2—H2C109.5
F1—P3—F1i93.2 (4)H2A—C2—H2C109.5
F5—P3—F4i46.5 (4)H2B—C2—H2C109.5
F6—P3—F4i134.4 (9)P2—C3—H3A109.5
F6i—P3—F4i46.2 (8)P2—C3—H3B109.5
F7—P3—F4i134.5 (3)H3A—C3—H3B109.5
F1—P3—F4i177.4 (3)P2—C3—H3C109.5
F1i—P3—F4i89.3 (3)H3A—C3—H3C109.5
F5—P3—F446.5 (4)H3B—C3—H3C109.5
F6—P3—F446.2 (8)P2—C4—H4A109.5
F6i—P3—F4134.4 (9)P2—C4—H4B109.5
F7—P3—F4134.5 (3)H4A—C4—H4B109.5
F1—P3—F489.3 (3)P2—C4—H4C109.5
F1i—P3—F4177.4 (3)H4A—C4—H4C109.5
F4i—P3—F488.3 (4)H4B—C4—H4C109.5
Symmetry codes: (i) x, y+3/2, z; (ii) x, y+1/2, z.
 

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