Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802023425/lh6026sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536802023425/lh6026Isup2.hkl |
CCDC reference: 204651
Key indicators
- Single-crystal X-ray study
- T = 183 K
- Mean (C-C) = 0.006 Å
- R factor = 0.031
- wR factor = 0.074
- Data-to-parameter ratio = 18.3
checkCIF results
No syntax errors found ADDSYM reports no extra symmetry
Alert Level C:
CHEMS_02 Please check that you have entered the correct _publ_requested_category classification of your compound; FI or CI or EI for inorganic; FM or CM or EM for metal-organic; FO or CO or EO for organic. From the CIF: _publ_requested_category EM From the CIF: _chemical_formula_sum :C18 Au1 Cl1 F15 P1 General Notes
ABSTM_02 When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 0.162 Tmax scaled 0.162 Tmin scaled 0.053
0 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
1 Alert Level C = Please check
The title compound was prepared from the reaction between Na[AuCl4]·2H2O (Aldrich) and (C6F5)3P (Lancaster Synthesis) using established procedures (Al—Saády et al., 1985). Colourless crystals were obtained in 72% yield from the layering of ethanol into a concentrated CH2Cl2 solution of the compound; m.p. 469.6 K (decomposition). Found: C 28.28%; C18AuClF15P requires: C 28.36%. 13C NMR (CDCl3): δ 147.6 (d, J = 256 Hz), 145.2 (d, J = 258 Hz), 138.2 p.p.m. (d, J = 269 Hz) [P—C was not observed in accord with the literature (Jacob et al., 1997)]. 19F NMR (CDCl3): δ −77.45 (t, 6 F, J = 19 Hz), −90.57 (d, 3 F, J = 23 Hz), −105.91 p.p.m. (t, 6 F, J = 19 Hz). 31P NMR (CDCl3): δ −33.2 p.p.m.
The residual electron-density peak of 1.04 e Å−3 was located in the vicinity of the Au atom.
Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SHELXTL (Bruker, 2000); program(s) used to solve structure: PATTY in DIRDIF92 (Beurskens et al., 1992); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHEXLTL.
[AuCl(C18F15P)] | F(000) = 2832 |
Mr = 764.57 | Dx = 2.494 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71069 Å |
Hall symbol: -P 2yn | Cell parameters from 8793 reflections |
a = 15.4344 (7) Å | θ = 2.3–29.9° |
b = 11.8116 (5) Å | µ = 7.58 mm−1 |
c = 22.4469 (10) Å | T = 183 K |
β = 95.632 (1)° | Block, colourless |
V = 4072.4 (3) Å3 | 0.42 × 0.36 × 0.24 mm |
Z = 8 |
Bruker AXS SMART CCD diffractometer | 11871 independent reflections |
Radiation source: fine-focus sealed tube | 8712 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.035 |
ω scans | θmax = 30.0°, θmin = 1.5° |
Absorption correction: multi-scan (SADABS; Bruker, 2000) | h = −20→21 |
Tmin = 0.329, Tmax = 1 | k = −13→16 |
33627 measured reflections | l = −31→31 |
Refinement on F2 | 0 restraints |
Least-squares matrix: full | Primary atom site location: structure-invariant direct methods |
R[F2 > 2σ(F2)] = 0.031 | Secondary atom site location: difference Fourier map |
wR(F2) = 0.074 | w = 1/[σ2(Fo2) + (0.0327P)2] where P = (Fo2 + 2Fc2)/3 |
S = 1.01 | (Δ/σ)max = 0.001 |
11871 reflections | Δρmax = 1.04 e Å−3 |
649 parameters | Δρmin = −0.88 e Å−3 |
[AuCl(C18F15P)] | V = 4072.4 (3) Å3 |
Mr = 764.57 | Z = 8 |
Monoclinic, P21/n | Mo Kα radiation |
a = 15.4344 (7) Å | µ = 7.58 mm−1 |
b = 11.8116 (5) Å | T = 183 K |
c = 22.4469 (10) Å | 0.42 × 0.36 × 0.24 mm |
β = 95.632 (1)° |
Bruker AXS SMART CCD diffractometer | 11871 independent reflections |
Absorption correction: multi-scan (SADABS; Bruker, 2000) | 8712 reflections with I > 2σ(I) |
Tmin = 0.329, Tmax = 1 | Rint = 0.035 |
33627 measured reflections |
R[F2 > 2σ(F2)] = 0.031 | 649 parameters |
wR(F2) = 0.074 | 0 restraints |
S = 1.01 | Δρmax = 1.04 e Å−3 |
11871 reflections | Δρmin = −0.88 e Å−3 |
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. |
x | y | z | Uiso*/Ueq | ||
Au1 | 0.040598 (8) | −0.005715 (11) | 0.399109 (6) | 0.02733 (4) | |
Au2 | 0.193708 (9) | −0.008395 (12) | 0.277452 (6) | 0.03058 (4) | |
Cl1 | 0.18470 (6) | −0.02563 (9) | 0.42841 (4) | 0.0408 (2) | |
Cl2 | 0.06233 (6) | −0.08885 (9) | 0.24966 (4) | 0.0414 (2) | |
P1 | −0.09997 (6) | 0.02838 (7) | 0.38043 (4) | 0.02458 (17) | |
P2 | 0.32227 (6) | 0.06392 (8) | 0.30957 (4) | 0.02826 (19) | |
F2 | −0.29464 (14) | −0.0123 (2) | 0.35121 (10) | 0.0471 (6) | |
F3 | −0.39636 (15) | −0.1614 (3) | 0.39918 (11) | 0.0686 (8) | |
F4 | −0.32972 (18) | −0.3039 (2) | 0.48575 (11) | 0.0691 (8) | |
F5 | −0.15732 (17) | −0.2935 (2) | 0.52516 (10) | 0.0551 (6) | |
F6 | −0.05505 (13) | −0.14626 (18) | 0.47909 (8) | 0.0386 (5) | |
F8 | 0.00225 (15) | 0.23748 (19) | 0.37324 (12) | 0.0581 (7) | |
F9 | −0.00933 (18) | 0.4345 (2) | 0.42868 (15) | 0.0790 (9) | |
F10 | −0.1477 (2) | 0.4769 (2) | 0.49205 (16) | 0.0798 (10) | |
F11 | −0.27230 (17) | 0.3187 (2) | 0.49793 (11) | 0.0651 (8) | |
F12 | −0.26157 (13) | 0.12331 (19) | 0.44501 (10) | 0.0439 (5) | |
F14 | −0.16680 (19) | 0.2188 (2) | 0.28782 (11) | 0.0671 (8) | |
F15 | −0.2146 (2) | 0.1912 (3) | 0.17257 (13) | 0.1049 (12) | |
F16 | −0.2087 (3) | −0.0142 (3) | 0.12024 (13) | 0.1127 (16) | |
F17 | −0.1575 (2) | −0.1971 (3) | 0.18768 (12) | 0.0841 (10) | |
F18 | −0.11363 (15) | −0.17327 (19) | 0.30509 (10) | 0.0476 (6) | |
F20 | 0.37681 (13) | 0.0793 (2) | 0.44991 (9) | 0.0389 (5) | |
F21 | 0.43246 (14) | −0.0895 (2) | 0.52086 (9) | 0.0511 (6) | |
F22 | 0.46341 (16) | −0.2965 (2) | 0.47520 (12) | 0.0639 (7) | |
F23 | 0.43758 (16) | −0.3317 (2) | 0.35504 (12) | 0.0606 (7) | |
F24 | 0.37854 (14) | −0.16335 (18) | 0.28267 (9) | 0.0420 (5) | |
F26 | 0.52210 (15) | 0.00519 (19) | 0.30157 (12) | 0.0546 (7) | |
F27 | 0.61435 (18) | 0.0479 (3) | 0.21003 (14) | 0.0813 (9) | |
F28 | 0.54288 (19) | 0.1557 (2) | 0.11207 (11) | 0.0720 (8) | |
F29 | 0.37291 (19) | 0.2169 (2) | 0.10427 (10) | 0.0696 (8) | |
F30 | 0.27867 (15) | 0.1791 (2) | 0.19621 (10) | 0.0493 (6) | |
F32 | 0.47318 (14) | 0.2013 (2) | 0.36481 (9) | 0.0461 (6) | |
F33 | 0.47381 (19) | 0.4120 (2) | 0.40985 (11) | 0.0677 (8) | |
F34 | 0.3218 (2) | 0.5250 (2) | 0.41370 (13) | 0.0776 (10) | |
F35 | 0.17026 (18) | 0.4280 (2) | 0.37122 (11) | 0.0661 (8) | |
F36 | 0.16704 (14) | 0.21945 (19) | 0.32728 (10) | 0.0464 (6) | |
C1 | −0.1706 (2) | −0.0715 (3) | 0.41344 (14) | 0.0264 (7) | |
C2 | −0.2586 (2) | −0.0805 (3) | 0.39422 (15) | 0.0337 (8) | |
C3 | −0.3126 (3) | −0.1560 (4) | 0.41866 (17) | 0.0435 (10) | |
C4 | −0.2779 (3) | −0.2288 (4) | 0.46253 (17) | 0.0450 (10) | |
C5 | −0.1913 (3) | −0.2241 (3) | 0.48213 (16) | 0.0372 (9) | |
C6 | −0.1386 (2) | −0.1463 (3) | 0.45774 (14) | 0.0302 (7) | |
C7 | −0.1255 (2) | 0.1675 (3) | 0.40940 (15) | 0.0282 (7) | |
C8 | −0.0647 (2) | 0.2531 (3) | 0.40596 (18) | 0.0400 (9) | |
C9 | −0.0717 (3) | 0.3557 (3) | 0.4333 (2) | 0.0508 (11) | |
C10 | −0.1403 (3) | 0.3772 (3) | 0.46499 (19) | 0.0495 (11) | |
C11 | −0.2035 (3) | 0.2980 (4) | 0.46831 (17) | 0.0437 (10) | |
C12 | −0.1962 (2) | 0.1950 (3) | 0.44068 (16) | 0.0341 (8) | |
C13 | −0.1382 (2) | 0.0224 (3) | 0.30148 (15) | 0.0311 (8) | |
C14 | −0.1638 (3) | 0.1143 (4) | 0.26525 (18) | 0.0471 (10) | |
C15 | −0.1880 (3) | 0.1006 (5) | 0.2045 (2) | 0.0650 (15) | |
C16 | −0.1844 (3) | −0.0030 (5) | 0.1793 (2) | 0.0640 (16) | |
C17 | −0.1603 (3) | −0.0954 (5) | 0.21193 (19) | 0.0547 (12) | |
C18 | −0.1376 (2) | −0.0823 (4) | 0.27254 (17) | 0.0391 (9) | |
C19 | 0.3756 (2) | −0.0362 (3) | 0.36283 (15) | 0.0281 (7) | |
C20 | 0.3904 (2) | −0.0205 (3) | 0.42438 (16) | 0.0320 (8) | |
C21 | 0.4187 (2) | −0.1081 (4) | 0.46199 (16) | 0.0375 (9) | |
C22 | 0.4334 (2) | −0.2123 (4) | 0.43917 (18) | 0.0440 (10) | |
C23 | 0.4197 (2) | −0.2309 (3) | 0.3782 (2) | 0.0423 (10) | |
C24 | 0.3911 (2) | −0.1429 (3) | 0.34180 (16) | 0.0338 (8) | |
C25 | 0.3954 (2) | 0.0884 (3) | 0.25200 (14) | 0.0302 (7) | |
C26 | 0.4819 (2) | 0.0580 (3) | 0.25365 (17) | 0.0391 (9) | |
C27 | 0.5311 (3) | 0.0792 (4) | 0.2066 (2) | 0.0495 (11) | |
C28 | 0.4938 (3) | 0.1334 (3) | 0.15671 (18) | 0.0483 (11) | |
C29 | 0.4093 (3) | 0.1655 (3) | 0.15325 (16) | 0.0455 (10) | |
C30 | 0.3616 (3) | 0.1436 (3) | 0.20058 (16) | 0.0365 (8) | |
C31 | 0.3203 (2) | 0.2015 (3) | 0.34443 (14) | 0.0314 (8) | |
C32 | 0.3968 (3) | 0.2561 (3) | 0.36610 (16) | 0.0389 (9) | |
C33 | 0.3985 (3) | 0.3643 (4) | 0.38966 (17) | 0.0485 (11) | |
C34 | 0.3219 (4) | 0.4212 (4) | 0.39098 (18) | 0.0530 (12) | |
C35 | 0.2453 (3) | 0.3717 (4) | 0.36951 (18) | 0.0497 (11) | |
C36 | 0.2446 (3) | 0.2631 (3) | 0.34680 (16) | 0.0387 (9) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Au1 | 0.02126 (7) | 0.03216 (8) | 0.02828 (7) | 0.00068 (5) | 0.00087 (5) | −0.00120 (5) |
Au2 | 0.02492 (7) | 0.03912 (9) | 0.02739 (7) | 0.00005 (5) | 0.00105 (5) | −0.00090 (6) |
Cl1 | 0.0224 (4) | 0.0631 (6) | 0.0365 (5) | 0.0030 (4) | 0.0001 (4) | −0.0047 (4) |
Cl2 | 0.0292 (5) | 0.0568 (6) | 0.0384 (5) | −0.0059 (4) | 0.0049 (4) | −0.0109 (4) |
P1 | 0.0222 (4) | 0.0266 (4) | 0.0248 (4) | 0.0010 (3) | 0.0018 (3) | 0.0012 (3) |
P2 | 0.0268 (4) | 0.0337 (5) | 0.0242 (4) | 0.0003 (4) | 0.0021 (3) | 0.0012 (4) |
F2 | 0.0246 (11) | 0.0739 (18) | 0.0419 (13) | −0.0005 (10) | −0.0018 (10) | 0.0168 (11) |
F3 | 0.0342 (14) | 0.106 (2) | 0.0657 (16) | −0.0280 (14) | 0.0072 (12) | 0.0072 (16) |
F4 | 0.082 (2) | 0.0670 (19) | 0.0631 (16) | −0.0367 (15) | 0.0319 (15) | 0.0059 (14) |
F5 | 0.0813 (18) | 0.0420 (14) | 0.0447 (13) | 0.0041 (12) | 0.0194 (13) | 0.0166 (11) |
F6 | 0.0389 (12) | 0.0441 (13) | 0.0319 (10) | 0.0079 (9) | −0.0014 (9) | 0.0096 (9) |
F8 | 0.0437 (14) | 0.0374 (14) | 0.098 (2) | −0.0074 (11) | 0.0289 (13) | 0.0061 (13) |
F9 | 0.0632 (18) | 0.0312 (14) | 0.142 (3) | −0.0109 (13) | 0.0057 (17) | −0.0063 (17) |
F10 | 0.087 (2) | 0.0441 (16) | 0.107 (3) | 0.0077 (14) | 0.0055 (19) | −0.0347 (16) |
F11 | 0.0676 (18) | 0.0623 (18) | 0.0691 (17) | 0.0208 (14) | 0.0259 (14) | −0.0141 (14) |
F12 | 0.0344 (12) | 0.0424 (13) | 0.0572 (14) | 0.0030 (10) | 0.0166 (10) | 0.0022 (11) |
F14 | 0.095 (2) | 0.0490 (16) | 0.0568 (16) | 0.0228 (15) | 0.0060 (15) | 0.0230 (13) |
F15 | 0.118 (3) | 0.135 (3) | 0.0586 (18) | 0.019 (2) | −0.0079 (18) | 0.057 (2) |
F16 | 0.106 (3) | 0.197 (5) | 0.0295 (14) | −0.029 (2) | −0.0197 (17) | −0.0013 (18) |
F17 | 0.089 (2) | 0.105 (3) | 0.0596 (17) | −0.0318 (19) | 0.0143 (16) | −0.0482 (17) |
F18 | 0.0569 (15) | 0.0371 (13) | 0.0503 (14) | −0.0039 (11) | 0.0123 (11) | −0.0081 (11) |
F20 | 0.0351 (12) | 0.0516 (14) | 0.0297 (10) | −0.0044 (10) | 0.0017 (9) | −0.0043 (10) |
F21 | 0.0383 (13) | 0.0827 (19) | 0.0307 (11) | −0.0098 (12) | −0.0047 (9) | 0.0170 (12) |
F22 | 0.0531 (15) | 0.0639 (18) | 0.0735 (17) | 0.0066 (13) | 0.0006 (13) | 0.0400 (14) |
F23 | 0.0639 (17) | 0.0362 (14) | 0.0834 (19) | 0.0055 (12) | 0.0164 (14) | 0.0083 (13) |
F24 | 0.0502 (14) | 0.0382 (13) | 0.0378 (12) | 0.0019 (10) | 0.0052 (10) | −0.0041 (10) |
F26 | 0.0280 (12) | 0.077 (2) | 0.0599 (16) | 0.0064 (11) | 0.0083 (11) | 0.0264 (13) |
F27 | 0.0540 (18) | 0.097 (2) | 0.101 (2) | 0.0075 (17) | 0.0469 (16) | 0.019 (2) |
F28 | 0.109 (2) | 0.0587 (18) | 0.0568 (16) | −0.0275 (16) | 0.0518 (16) | −0.0058 (13) |
F29 | 0.109 (2) | 0.0624 (18) | 0.0364 (13) | −0.0163 (15) | 0.0023 (14) | 0.0189 (12) |
F30 | 0.0511 (15) | 0.0501 (15) | 0.0446 (13) | 0.0048 (11) | −0.0068 (11) | 0.0131 (11) |
F32 | 0.0397 (13) | 0.0542 (15) | 0.0436 (12) | −0.0080 (11) | −0.0006 (10) | −0.0015 (11) |
F33 | 0.095 (2) | 0.0570 (17) | 0.0501 (15) | −0.0335 (15) | 0.0012 (14) | −0.0077 (13) |
F34 | 0.136 (3) | 0.0341 (15) | 0.0694 (19) | −0.0092 (16) | 0.0439 (19) | −0.0083 (13) |
F35 | 0.094 (2) | 0.0438 (15) | 0.0660 (16) | 0.0302 (14) | 0.0363 (15) | 0.0147 (13) |
F36 | 0.0414 (13) | 0.0471 (14) | 0.0515 (13) | 0.0134 (10) | 0.0095 (11) | 0.0092 (11) |
C1 | 0.0256 (17) | 0.0280 (18) | 0.0266 (16) | −0.0032 (13) | 0.0075 (13) | −0.0006 (14) |
C2 | 0.0315 (19) | 0.043 (2) | 0.0269 (17) | −0.0030 (16) | 0.0046 (15) | 0.0015 (16) |
C3 | 0.036 (2) | 0.060 (3) | 0.036 (2) | −0.0129 (19) | 0.0125 (17) | −0.0038 (19) |
C4 | 0.059 (3) | 0.046 (2) | 0.034 (2) | −0.021 (2) | 0.0226 (19) | −0.0046 (18) |
C5 | 0.057 (3) | 0.0283 (19) | 0.0282 (18) | 0.0016 (17) | 0.0137 (17) | −0.0016 (15) |
C6 | 0.038 (2) | 0.0295 (19) | 0.0238 (16) | 0.0002 (15) | 0.0053 (15) | −0.0044 (14) |
C7 | 0.0296 (17) | 0.0245 (17) | 0.0307 (17) | 0.0026 (13) | 0.0034 (14) | 0.0014 (14) |
C8 | 0.034 (2) | 0.030 (2) | 0.056 (2) | −0.0004 (15) | 0.0066 (18) | 0.0037 (18) |
C9 | 0.044 (2) | 0.030 (2) | 0.077 (3) | −0.0050 (18) | −0.001 (2) | −0.004 (2) |
C10 | 0.058 (3) | 0.032 (2) | 0.056 (3) | 0.012 (2) | −0.007 (2) | −0.015 (2) |
C11 | 0.049 (2) | 0.041 (2) | 0.041 (2) | 0.0101 (19) | 0.0047 (19) | −0.0063 (18) |
C12 | 0.036 (2) | 0.031 (2) | 0.0345 (19) | 0.0054 (15) | 0.0009 (16) | 0.0001 (16) |
C13 | 0.0228 (17) | 0.044 (2) | 0.0266 (16) | 0.0001 (14) | 0.0009 (13) | 0.0061 (15) |
C14 | 0.041 (2) | 0.061 (3) | 0.039 (2) | 0.007 (2) | 0.0019 (18) | 0.012 (2) |
C15 | 0.058 (3) | 0.098 (4) | 0.037 (2) | 0.004 (3) | −0.004 (2) | 0.029 (3) |
C16 | 0.052 (3) | 0.111 (5) | 0.027 (2) | −0.013 (3) | −0.002 (2) | −0.003 (3) |
C17 | 0.044 (3) | 0.084 (4) | 0.038 (2) | −0.019 (2) | 0.0082 (19) | −0.016 (2) |
C18 | 0.030 (2) | 0.054 (3) | 0.0334 (19) | −0.0046 (17) | 0.0047 (16) | −0.0053 (19) |
C19 | 0.0203 (16) | 0.0360 (19) | 0.0279 (16) | −0.0015 (13) | 0.0020 (13) | 0.0049 (15) |
C20 | 0.0215 (17) | 0.043 (2) | 0.0318 (18) | −0.0053 (14) | 0.0035 (14) | 0.0029 (16) |
C21 | 0.0219 (18) | 0.057 (3) | 0.0334 (19) | −0.0044 (16) | 0.0014 (15) | 0.0134 (18) |
C22 | 0.0255 (19) | 0.056 (3) | 0.050 (2) | 0.0006 (17) | 0.0035 (17) | 0.030 (2) |
C23 | 0.033 (2) | 0.035 (2) | 0.060 (3) | −0.0029 (16) | 0.0125 (19) | 0.0094 (19) |
C24 | 0.0271 (18) | 0.038 (2) | 0.0365 (19) | −0.0027 (15) | 0.0052 (15) | 0.0035 (16) |
C25 | 0.0351 (19) | 0.0294 (19) | 0.0264 (17) | −0.0027 (14) | 0.0048 (14) | −0.0016 (14) |
C26 | 0.035 (2) | 0.038 (2) | 0.045 (2) | 0.0004 (16) | 0.0080 (17) | 0.0047 (18) |
C27 | 0.042 (2) | 0.050 (3) | 0.061 (3) | −0.0049 (19) | 0.025 (2) | 0.000 (2) |
C28 | 0.075 (3) | 0.034 (2) | 0.041 (2) | −0.018 (2) | 0.030 (2) | −0.0067 (18) |
C29 | 0.074 (3) | 0.033 (2) | 0.0296 (19) | −0.014 (2) | 0.005 (2) | 0.0021 (16) |
C30 | 0.046 (2) | 0.029 (2) | 0.0335 (19) | −0.0023 (16) | 0.0010 (17) | −0.0031 (16) |
C31 | 0.038 (2) | 0.0317 (19) | 0.0247 (16) | 0.0000 (15) | 0.0044 (15) | 0.0006 (14) |
C32 | 0.045 (2) | 0.041 (2) | 0.0319 (19) | −0.0031 (18) | 0.0098 (17) | 0.0035 (17) |
C33 | 0.072 (3) | 0.043 (2) | 0.031 (2) | −0.016 (2) | 0.009 (2) | 0.0016 (18) |
C34 | 0.093 (4) | 0.035 (2) | 0.035 (2) | −0.006 (2) | 0.022 (2) | 0.0020 (18) |
C35 | 0.072 (3) | 0.040 (2) | 0.041 (2) | 0.016 (2) | 0.027 (2) | 0.0130 (19) |
C36 | 0.052 (3) | 0.035 (2) | 0.0300 (19) | 0.0074 (18) | 0.0105 (17) | 0.0087 (16) |
Au1—P1 | 2.2060 (9) | F35—C35 | 1.339 (5) |
Au1—Cl1 | 2.2688 (9) | F36—C36 | 1.337 (4) |
Au2—P2 | 2.2149 (9) | C1—C2 | 1.388 (5) |
Au2—Cl2 | 2.2706 (9) | C1—C6 | 1.384 (5) |
P1—C1 | 1.813 (3) | C2—C3 | 1.372 (5) |
P1—C7 | 1.824 (3) | C3—C4 | 1.376 (6) |
P1—C13 | 1.814 (4) | C4—C5 | 1.367 (6) |
P2—C19 | 1.820 (3) | C5—C6 | 1.376 (5) |
P2—C25 | 1.820 (3) | C7—C8 | 1.388 (5) |
P2—C31 | 1.805 (4) | C7—C12 | 1.393 (5) |
F2—C2 | 1.336 (4) | C8—C9 | 1.367 (5) |
F3—C3 | 1.325 (4) | C9—C10 | 1.356 (6) |
F4—C4 | 1.334 (4) | C10—C11 | 1.358 (6) |
F5—C5 | 1.334 (4) | C11—C12 | 1.375 (5) |
F6—C6 | 1.331 (4) | C13—C14 | 1.391 (5) |
F8—C8 | 1.338 (4) | C13—C18 | 1.397 (5) |
F9—C9 | 1.351 (5) | C14—C15 | 1.388 (6) |
F10—C10 | 1.335 (4) | C15—C16 | 1.350 (7) |
F11—C11 | 1.330 (4) | C16—C17 | 1.347 (7) |
F12—C12 | 1.328 (4) | C17—C18 | 1.380 (5) |
F14—C14 | 1.337 (5) | C19—C24 | 1.374 (5) |
F15—C15 | 1.331 (6) | C19—C20 | 1.391 (5) |
F16—C16 | 1.348 (5) | C20—C21 | 1.379 (5) |
F17—C17 | 1.321 (6) | C21—C22 | 1.360 (6) |
F18—C18 | 1.332 (5) | C22—C23 | 1.381 (6) |
F20—C20 | 1.337 (4) | C23—C24 | 1.369 (5) |
F21—C21 | 1.336 (4) | C25—C26 | 1.380 (5) |
F22—C22 | 1.336 (4) | C25—C30 | 1.382 (5) |
F23—C23 | 1.339 (5) | C26—C27 | 1.383 (5) |
F24—C24 | 1.344 (4) | C27—C28 | 1.368 (6) |
F26—C26 | 1.342 (4) | C28—C29 | 1.353 (6) |
F27—C27 | 1.332 (5) | C29—C30 | 1.375 (5) |
F28—C28 | 1.341 (4) | C31—C32 | 1.390 (5) |
F29—C29 | 1.331 (4) | C31—C36 | 1.383 (5) |
F30—C30 | 1.341 (4) | C32—C33 | 1.382 (6) |
F32—C32 | 1.349 (4) | C33—C34 | 1.362 (6) |
F33—C33 | 1.331 (5) | C34—C35 | 1.364 (6) |
F34—C34 | 1.327 (5) | C35—C36 | 1.380 (5) |
P1—Au1—Cl1 | 172.68 (3) | F16—C16—C17 | 119.3 (5) |
P2—Au2—Cl2 | 176.54 (3) | F17—C17—C16 | 122.1 (4) |
Au1—P1—C1 | 115.02 (11) | F17—C17—C18 | 119.5 (5) |
Au1—P1—C7 | 109.85 (11) | C16—C17—C18 | 118.4 (5) |
Au1—P1—C13 | 113.45 (12) | F18—C18—C17 | 118.7 (4) |
C1—P1—C7 | 106.31 (15) | F18—C18—C13 | 118.2 (3) |
C7—P1—C13 | 108.83 (16) | C17—C18—C13 | 123.1 (4) |
C1—P1—C13 | 102.88 (16) | C24—C19—C20 | 116.5 (3) |
Au2—P2—C19 | 107.23 (11) | C24—C19—P2 | 116.9 (3) |
Au2—P2—C25 | 115.35 (11) | C20—C19—P2 | 125.8 (3) |
Au2—P2—C31 | 115.83 (12) | F20—C20—C21 | 116.9 (3) |
C19—P2—C25 | 107.31 (16) | F20—C20—C19 | 121.7 (3) |
C19—P2—C31 | 109.03 (16) | C21—C20—C19 | 121.3 (4) |
C25—P2—C31 | 101.68 (16) | F21—C21—C22 | 120.3 (4) |
C2—C1—C6 | 116.3 (3) | F21—C21—C20 | 119.5 (4) |
C2—C1—P1 | 122.1 (3) | C22—C21—C20 | 120.2 (4) |
C6—C1—P1 | 121.5 (3) | F22—C22—C21 | 120.4 (4) |
F2—C2—C3 | 117.1 (3) | F22—C22—C23 | 119.4 (4) |
F2—C2—C1 | 120.3 (3) | C21—C22—C23 | 120.2 (4) |
C3—C2—C1 | 122.7 (4) | F23—C23—C24 | 120.7 (4) |
F3—C3—C2 | 120.7 (4) | F23—C23—C22 | 120.6 (4) |
F3—C3—C4 | 120.3 (4) | C24—C23—C22 | 118.6 (4) |
C2—C3—C4 | 118.9 (4) | F24—C24—C23 | 117.4 (3) |
F4—C4—C5 | 120.4 (4) | F24—C24—C19 | 119.4 (3) |
F4—C4—C3 | 119.3 (4) | C23—C24—C19 | 123.2 (4) |
C5—C4—C3 | 120.3 (4) | C26—C25—C30 | 115.5 (3) |
F5—C5—C4 | 120.7 (3) | C26—C25—P2 | 127.2 (3) |
F5—C5—C6 | 119.6 (4) | C30—C25—P2 | 117.3 (3) |
C4—C5—C6 | 119.8 (4) | F26—C26—C25 | 120.8 (3) |
F6—C6—C5 | 116.5 (3) | F26—C26—C27 | 116.8 (4) |
F6—C6—C1 | 121.5 (3) | C25—C26—C27 | 122.3 (4) |
C5—C6—C1 | 122.0 (3) | F27—C27—C28 | 120.3 (4) |
C8—C7—C12 | 115.2 (3) | F27—C27—C26 | 120.3 (4) |
C8—C7—P1 | 117.8 (3) | C28—C27—C26 | 119.4 (4) |
C12—C7—P1 | 126.7 (3) | C29—C28—F28 | 121.0 (4) |
F8—C8—C9 | 117.9 (3) | C29—C28—C27 | 120.3 (4) |
F8—C8—C7 | 119.5 (3) | F28—C28—C27 | 118.7 (4) |
C9—C8—C7 | 122.5 (4) | F29—C29—C28 | 120.1 (4) |
F9—C9—C10 | 120.7 (4) | F29—C29—C30 | 120.6 (4) |
F9—C9—C8 | 119.2 (4) | C28—C29—C30 | 119.3 (4) |
C10—C9—C8 | 120.1 (4) | F30—C30—C29 | 117.6 (3) |
F10—C10—C9 | 120.7 (4) | F30—C30—C25 | 119.2 (3) |
F10—C10—C11 | 119.2 (4) | C29—C30—C25 | 123.2 (4) |
C9—C10—C11 | 120.1 (4) | C32—C31—C36 | 115.7 (3) |
F11—C11—C10 | 120.9 (4) | C32—C31—P2 | 121.3 (3) |
F11—C11—C12 | 119.5 (4) | C36—C31—P2 | 122.7 (3) |
C10—C11—C12 | 119.6 (4) | F32—C32—C31 | 118.9 (3) |
F12—C12—C11 | 115.8 (3) | F32—C32—C33 | 117.9 (4) |
F12—C12—C7 | 121.7 (3) | C31—C32—C33 | 123.1 (4) |
C11—C12—C7 | 122.4 (4) | F33—C33—C34 | 121.0 (4) |
C14—C13—C18 | 115.7 (4) | F33—C33—C32 | 120.3 (4) |
C14—C13—P1 | 126.0 (3) | C34—C33—C32 | 118.7 (4) |
C18—C13—P1 | 118.2 (3) | F34—C34—C35 | 119.8 (5) |
F14—C14—C15 | 117.7 (4) | F34—C34—C33 | 119.9 (5) |
F14—C14—C13 | 121.2 (4) | C35—C34—C33 | 120.3 (4) |
C15—C14—C13 | 121.1 (5) | F35—C35—C34 | 120.0 (4) |
F15—C15—C16 | 121.8 (4) | F35—C35—C36 | 119.8 (4) |
F15—C15—C14 | 118.3 (5) | C34—C35—C36 | 120.2 (4) |
C16—C15—C14 | 119.9 (5) | F36—C36—C35 | 117.0 (4) |
C15—C16—F16 | 118.8 (5) | F36—C36—C31 | 121.2 (3) |
C15—C16—C17 | 121.8 (4) | C35—C36—C31 | 121.8 (4) |
Experimental details
Crystal data | |
Chemical formula | [AuCl(C18F15P)] |
Mr | 764.57 |
Crystal system, space group | Monoclinic, P21/n |
Temperature (K) | 183 |
a, b, c (Å) | 15.4344 (7), 11.8116 (5), 22.4469 (10) |
β (°) | 95.632 (1) |
V (Å3) | 4072.4 (3) |
Z | 8 |
Radiation type | Mo Kα |
µ (mm−1) | 7.58 |
Crystal size (mm) | 0.42 × 0.36 × 0.24 |
Data collection | |
Diffractometer | Bruker AXS SMART CCD diffractometer |
Absorption correction | Multi-scan (SADABS; Bruker, 2000) |
Tmin, Tmax | 0.329, 1 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 33627, 11871, 8712 |
Rint | 0.035 |
(sin θ/λ)max (Å−1) | 0.704 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.031, 0.074, 1.01 |
No. of reflections | 11871 |
No. of parameters | 649 |
Δρmax, Δρmin (e Å−3) | 1.04, −0.88 |
Computer programs: SMART (Bruker, 2000), SAINT (Bruker, 2000), SHELXTL (Bruker, 2000), PATTY in DIRDIF92 (Beurskens et al., 1992), SHELXL97 (Sheldrick, 1997), ORTEPII (Johnson, 1976), SHEXLTL.
Au1—P1 | 2.2060 (9) | P1—C7 | 1.824 (3) |
Au1—Cl1 | 2.2688 (9) | P1—C13 | 1.814 (4) |
Au2—P2 | 2.2149 (9) | P2—C19 | 1.820 (3) |
Au2—Cl2 | 2.2706 (9) | P2—C25 | 1.820 (3) |
P1—C1 | 1.813 (3) | P2—C31 | 1.805 (4) |
P1—Au1—Cl1 | 172.68 (3) | C1—P1—C13 | 102.88 (16) |
P2—Au2—Cl2 | 176.54 (3) | Au2—P2—C19 | 107.23 (11) |
Au1—P1—C1 | 115.02 (11) | Au2—P2—C25 | 115.35 (11) |
Au1—P1—C7 | 109.85 (11) | Au2—P2—C31 | 115.83 (12) |
Au1—P1—C13 | 113.45 (12) | C19—P2—C25 | 107.31 (16) |
C1—P1—C7 | 106.31 (15) | C19—P2—C31 | 109.03 (16) |
C7—P1—C13 | 108.83 (16) | C25—P2—C31 | 101.68 (16) |
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Phosphinegold(I) thiolates form an important class of compounds that display anti-arthritic activity and potential as antitumour agents (Tiekink, 2002). They are conveniently prepared from their phosphinegold(I) chloride precursors and it is in this context that the title compound, (C6F5)3PAuCl, a known compound (Jacob et al., 1997), was prepared and characterized. Two independent molecules comprise the asymmetric unit Au gold atom defined by a P and Cl donor set. The geometric parameters defining the Au atom geometry are in essential agreement with each other, and the Au—P distances are significantly shorter than the Au—Cl distances. The sequence of dihedral angles formed between the aromatic rings for molecule 1 are 76.89 (18), 73.83 (19) and 78.0 (2)°, and this distribution is more symmetric than that found for molecule 2 of 65.73 (17), 68.74 (17) and 89.98 (18)°. As highlighted in Fig. 1, the two independent molecules are in close proximity so as to form weak Au···Cl interactions, such that Au1···Cl2 is 3.5428 (9) Å and Au2···Cl1 is shorter at 3.4111 (9) Å. The Au1···Au2 separation is 3.7828 (3) Å. While there are many close F···F contacts in the lattice, the shortest contact involves the F15 and C3i atoms [symmetry code: (i) −0.5 − x, 0.5 + y, 0.5 − z]. A closer examination of this interaction reveals that in fact the F15 atom is directed towards the ring centroid of the C1–C6 ring so that this distance is 3.171 (3) Å, with an angle of 161.1 (3)° subtended at the F15 atom. A recent review emphasizes the importance of such interactions in the crystal structures of fluorinated molecules (Prasanna & Guru Row, 2000).