In the title compound, [Au2Cl2(dppeo)2]·H2O, where dppeo is (diphenylphosphinoethyl)diphenylphosphine oxide (C26H24OP2), each AuI center is two-coordinated by Cl and P donors and exhibits an approximately linear arrangement. The dppeo ligand adopts a monodentate bonding mode.
Supporting information
CCDC reference: 620745
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.011 Å
- R factor = 0.043
- wR factor = 0.114
- Data-to-parameter ratio = 18.6
checkCIF/PLATON results
No syntax errors found
Alert level B
PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.71 Ratio
Alert level C
ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR) is > 1.10
Tmin and Tmax reported: 0.368 0.574
Tmin and Tmax expected: 0.304 0.536
RR = 1.132
Please check that your absorption correction is appropriate.
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large ....... 1.15
PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.93
PLAT213_ALERT_2_C Atom C38 has ADP max/min Ratio ............. 3.10 prola
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.71 Ratio
PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.22 Ratio
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.04
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 11
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2
Alert level G
FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the
_chemical_formula_sum and _chemical_formula_moiety. This is
usually due to the moiety formula being in the wrong format.
Atom count from _chemical_formula_sum: C52 H50 Au2 Cl2 O3 P4
Atom count from _chemical_formula_moiety:C52 H50 Au2 Cl2 O1 P4
ABSTM02_ALERT_3_G 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 0.933
Tmax scaled 0.536 Tmin scaled 0.344
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem
1 ALERT level B = Potentially serious problem
10 ALERT level C = Check and explain
4 ALERT level G = General alerts; check
4 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
5 ALERT type 3 Indicator that the structure quality may be low
2 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
Data collection: CrystalClear (Rigaku, 2000); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: SHELXL97 and PLATON (Spek, 2003).
Dichlorobis[(diphenylphosphinoethyl-
κP)diphenylphosphine
oxide]digold(I)(Au—Au) monohydrate
top
Crystal data top
[Au2Cl2(C26H24OP2)2]·H2O | Z = 2 |
Mr = 1311.63 | F(000) = 1276 |
Triclinic, P1 | Dx = 1.772 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 11.4510 (3) Å | Cell parameters from 6695 reflections |
b = 12.9718 (4) Å | θ = 3.1–27.5° |
c = 18.6903 (5) Å | µ = 6.24 mm−1 |
α = 86.052 (7)° | T = 293 K |
β = 77.064 (6)° | Prism, white |
γ = 65.352 (4)° | 0.20 × 0.20 × 0.10 mm |
V = 2458.33 (16) Å3 | |
Data collection top
Rigaku Mercury70 diffractometer | 10548 independent reflections |
Radiation source: fine-focus sealed tube | 8728 reflections with I > 2s˘I) |
Graphite monochromator | Rint = 0.043 |
Detector resolution: 14.6306 pixels mm-1 | θmax = 27.0°, θmin = 3.1° |
ω scans | h = −14→14 |
Absorption correction: multi-scan (CrystalClear; Rigaku, 2000) | k = −16→16 |
Tmin = 0.368, Tmax = 0.574 | l = −21→23 |
18239 measured reflections | |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.043 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.114 | H-atom parameters constrained |
S = 1.00 | w = 1/[σ2(Fo2) + (0.0625P)2] where P = (Fo2 + 2Fc2)/3 |
10548 reflections | (Δ/σ)max = 0.001 |
568 parameters | Δρmax = 2.94 e Å−3 |
0 restraints | Δρmin = −4.46 e Å−3 |
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 | x | y | z | Uiso*/Ueq | |
Au1 | 0.35941 (2) | 0.419829 (18) | 0.336139 (13) | 0.02088 (8) | |
Au2 | 0.540456 (19) | 0.188725 (18) | 0.403744 (12) | 0.01710 (7) | |
Cl1 | 0.47960 (15) | 0.48169 (13) | 0.39181 (10) | 0.0308 (4) | |
Cl2 | 0.33360 (13) | 0.19961 (13) | 0.45687 (8) | 0.0250 (3) | |
P1 | 0.22913 (14) | 0.37701 (12) | 0.28106 (9) | 0.0176 (3) | |
P2 | 0.43342 (14) | 0.02600 (12) | 0.19022 (8) | 0.0172 (3) | |
P3 | 0.76671 (14) | 0.28604 (13) | 0.12721 (8) | 0.0185 (3) | |
P4 | 0.75095 (13) | 0.15410 (12) | 0.35412 (8) | 0.0151 (3) | |
O1W | 0.0800 (4) | 0.1676 (5) | 0.1878 (3) | 0.0447 (14) | |
H1WA | 0.0361 | 0.1697 | 0.1579 | 0.067* | |
H1WB | 0.1568 | 0.1222 | 0.1736 | 0.067* | |
O2 | 0.3380 (4) | 0.0326 (4) | 0.1449 (2) | 0.0268 (10) | |
O3 | 0.9109 (4) | 0.2293 (4) | 0.0978 (2) | 0.0312 (11) | |
C1 | 0.2724 (5) | 0.2268 (5) | 0.2693 (3) | 0.0194 (12) | |
H1A | 0.2694 | 0.1925 | 0.3171 | 0.023* | |
H1B | 0.2080 | 0.2177 | 0.2473 | 0.023* | |
C2 | 0.4102 (6) | 0.1647 (5) | 0.2206 (4) | 0.0220 (13) | |
H2A | 0.4763 | 0.1558 | 0.2480 | 0.026* | |
H2B | 0.4214 | 0.2098 | 0.1782 | 0.026* | |
C3 | 0.7131 (6) | 0.2260 (5) | 0.2119 (3) | 0.0204 (12) | |
H3A | 0.6181 | 0.2639 | 0.2270 | 0.025* | |
H3B | 0.7363 | 0.1463 | 0.2032 | 0.025* | |
C4 | 0.7740 (5) | 0.2374 (5) | 0.2736 (3) | 0.0194 (12) | |
H4A | 0.7364 | 0.3167 | 0.2889 | 0.023* | |
H4B | 0.8676 | 0.2145 | 0.2548 | 0.023* | |
C5 | 0.0576 (6) | 0.4387 (5) | 0.3312 (3) | 0.0176 (11) | |
C6 | −0.0398 (6) | 0.4283 (5) | 0.3023 (4) | 0.0230 (13) | |
H6 | −0.0174 | 0.3845 | 0.2599 | 0.028* | |
C7 | −0.1716 (6) | 0.4849 (5) | 0.3383 (4) | 0.0258 (14) | |
H7 | −0.2374 | 0.4806 | 0.3187 | 0.031* | |
C8 | −0.2054 (6) | 0.5469 (5) | 0.4024 (4) | 0.0249 (13) | |
H8 | −0.2930 | 0.5823 | 0.4267 | 0.030* | |
C9 | −0.1080 (6) | 0.5560 (5) | 0.4304 (3) | 0.0248 (13) | |
H9 | −0.1308 | 0.5987 | 0.4733 | 0.030* | |
C10 | 0.0232 (6) | 0.5024 (5) | 0.3953 (3) | 0.0222 (13) | |
H10 | 0.0880 | 0.5092 | 0.4145 | 0.027* | |
C11 | 0.2191 (5) | 0.4387 (5) | 0.1906 (3) | 0.0211 (12) | |
C12 | 0.2371 (6) | 0.5387 (5) | 0.1767 (4) | 0.0268 (14) | |
H12 | 0.2654 | 0.5668 | 0.2107 | 0.032* | |
C13 | 0.2131 (7) | 0.5968 (6) | 0.1126 (4) | 0.0340 (16) | |
H13 | 0.2248 | 0.6637 | 0.1037 | 0.041* | |
C14 | 0.1712 (7) | 0.5534 (7) | 0.0613 (4) | 0.0415 (18) | |
H14 | 0.1533 | 0.5923 | 0.0186 | 0.050* | |
C15 | 0.1568 (7) | 0.4542 (7) | 0.0742 (4) | 0.0370 (17) | |
H15 | 0.1307 | 0.4253 | 0.0394 | 0.044* | |
C16 | 0.1804 (6) | 0.3952 (6) | 0.1385 (4) | 0.0289 (14) | |
H16 | 0.1704 | 0.3275 | 0.1464 | 0.035* | |
C17 | 0.4175 (5) | −0.0513 (5) | 0.2723 (3) | 0.0204 (12) | |
C18 | 0.3261 (6) | −0.1007 (6) | 0.2852 (4) | 0.0284 (14) | |
H18 | 0.2731 | −0.0913 | 0.2520 | 0.034* | |
C19 | 0.3157 (8) | −0.1634 (7) | 0.3474 (4) | 0.0429 (19) | |
H19 | 0.2562 | −0.1967 | 0.3554 | 0.051* | |
C20 | 0.3921 (8) | −0.1770 (7) | 0.3975 (5) | 0.047 (2) | |
H20 | 0.3863 | −0.2212 | 0.4384 | 0.056* | |
C21 | 0.4775 (8) | −0.1246 (8) | 0.3869 (4) | 0.048 (2) | |
H21 | 0.5274 | −0.1318 | 0.4214 | 0.057* | |
C22 | 0.4892 (7) | −0.0621 (6) | 0.3256 (4) | 0.0317 (15) | |
H22 | 0.5460 | −0.0263 | 0.3196 | 0.038* | |
C23 | 0.5994 (5) | −0.0427 (5) | 0.1372 (3) | 0.0186 (12) | |
C24 | 0.7128 (6) | −0.0632 (5) | 0.1619 (3) | 0.0251 (13) | |
H24 | 0.7055 | −0.0406 | 0.2094 | 0.030* | |
C25 | 0.8349 (6) | −0.1161 (6) | 0.1175 (4) | 0.0315 (15) | |
H25 | 0.9095 | −0.1295 | 0.1352 | 0.038* | |
C26 | 0.8483 (7) | −0.1502 (6) | 0.0458 (4) | 0.0333 (16) | |
H26 | 0.9315 | −0.1861 | 0.0158 | 0.040* | |
C27 | 0.7365 (7) | −0.1303 (5) | 0.0197 (3) | 0.0296 (15) | |
H27 | 0.7443 | −0.1525 | −0.0280 | 0.036* | |
C28 | 0.6129 (6) | −0.0770 (5) | 0.0652 (3) | 0.0234 (13) | |
H28 | 0.5381 | −0.0639 | 0.0477 | 0.028* | |
C29 | 0.6806 (6) | 0.2714 (5) | 0.0611 (3) | 0.0236 (13) | |
C30 | 0.5622 (6) | 0.3556 (6) | 0.0488 (4) | 0.0322 (15) | |
H30 | 0.5207 | 0.4226 | 0.0770 | 0.039* | |
C31 | 0.5072 (8) | 0.3384 (7) | −0.0055 (5) | 0.045 (2) | |
H31 | 0.4283 | 0.3940 | −0.0138 | 0.054* | |
C32 | 0.5686 (9) | 0.2392 (7) | −0.0473 (5) | 0.049 (2) | |
H32 | 0.5318 | 0.2289 | −0.0843 | 0.058* | |
C33 | 0.6833 (9) | 0.1559 (7) | −0.0348 (4) | 0.048 (2) | |
H33 | 0.7224 | 0.0884 | −0.0623 | 0.057* | |
C34 | 0.7417 (8) | 0.1709 (6) | 0.0183 (4) | 0.0354 (17) | |
H34 | 0.8211 | 0.1147 | 0.0255 | 0.042* | |
C35 | 0.7152 (6) | 0.4330 (5) | 0.1499 (3) | 0.0253 (13) | |
C36 | 0.5913 (7) | 0.5007 (5) | 0.1904 (4) | 0.0306 (15) | |
H36 | 0.5280 | 0.4715 | 0.2035 | 0.037* | |
C37 | 0.5602 (9) | 0.6113 (6) | 0.2118 (5) | 0.050 (2) | |
H37 | 0.4775 | 0.6550 | 0.2399 | 0.060* | |
C38 | 0.6529 (12) | 0.6556 (7) | 0.1908 (5) | 0.062 (3) | |
H38 | 0.6317 | 0.7304 | 0.2035 | 0.074* | |
C39 | 0.7765 (11) | 0.5897 (8) | 0.1514 (5) | 0.059 (3) | |
H39 | 0.8392 | 0.6194 | 0.1383 | 0.071* | |
C40 | 0.8077 (8) | 0.4791 (6) | 0.1310 (4) | 0.0365 (17) | |
H40 | 0.8917 | 0.4350 | 0.1044 | 0.044* | |
C41 | 0.8411 (5) | 0.0055 (5) | 0.3255 (3) | 0.0165 (11) | |
C42 | 0.9571 (6) | −0.0334 (5) | 0.2704 (4) | 0.0244 (13) | |
H42 | 0.9889 | 0.0177 | 0.2459 | 0.029* | |
C43 | 1.0239 (6) | −0.1487 (6) | 0.2529 (4) | 0.0314 (15) | |
H43 | 1.1023 | −0.1750 | 0.2178 | 0.038* | |
C44 | 0.9747 (7) | −0.2251 (6) | 0.2871 (4) | 0.0355 (17) | |
H44 | 1.0187 | −0.3019 | 0.2742 | 0.043* | |
C45 | 0.8591 (7) | −0.1860 (5) | 0.3410 (4) | 0.0305 (15) | |
H45 | 0.8256 | −0.2368 | 0.3640 | 0.037* | |
C46 | 0.7943 (6) | −0.0722 (5) | 0.3604 (3) | 0.0215 (12) | |
H46 | 0.7183 | −0.0470 | 0.3973 | 0.026* | |
C47 | 0.8416 (5) | 0.1812 (5) | 0.4140 (3) | 0.0180 (12) | |
C48 | 0.7803 (6) | 0.2791 (5) | 0.4580 (3) | 0.0203 (12) | |
H48 | 0.6934 | 0.3282 | 0.4582 | 0.024* | |
C49 | 0.8500 (6) | 0.3032 (6) | 0.5019 (4) | 0.0273 (14) | |
H49 | 0.8093 | 0.3680 | 0.5322 | 0.033* | |
C50 | 0.9792 (7) | 0.2309 (6) | 0.5002 (4) | 0.0336 (16) | |
H50 | 1.0258 | 0.2481 | 0.5288 | 0.040* | |
C51 | 1.0406 (7) | 0.1332 (6) | 0.4567 (5) | 0.0417 (19) | |
H51 | 1.1280 | 0.0854 | 0.4563 | 0.050* | |
C52 | 0.9731 (6) | 0.1062 (6) | 0.4139 (4) | 0.0332 (16) | |
H52 | 1.0137 | 0.0396 | 0.3855 | 0.040* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Au1 | 0.01555 (12) | 0.02106 (13) | 0.02185 (14) | −0.00420 (10) | −0.00111 (9) | −0.00471 (10) |
Au2 | 0.01131 (11) | 0.02387 (13) | 0.01205 (12) | −0.00529 (9) | 0.00231 (8) | −0.00256 (9) |
Cl1 | 0.0206 (7) | 0.0295 (8) | 0.0404 (10) | −0.0057 (6) | −0.0087 (7) | −0.0108 (7) |
Cl2 | 0.0110 (6) | 0.0390 (9) | 0.0194 (8) | −0.0088 (6) | 0.0055 (5) | −0.0027 (6) |
P1 | 0.0149 (7) | 0.0171 (7) | 0.0165 (8) | −0.0041 (6) | 0.0007 (6) | −0.0032 (6) |
P2 | 0.0136 (7) | 0.0185 (7) | 0.0153 (8) | −0.0026 (6) | −0.0017 (6) | −0.0031 (6) |
P3 | 0.0135 (7) | 0.0243 (8) | 0.0118 (7) | −0.0046 (6) | 0.0030 (6) | −0.0024 (6) |
P4 | 0.0097 (6) | 0.0211 (7) | 0.0113 (7) | −0.0051 (6) | 0.0021 (5) | −0.0026 (6) |
O1W | 0.014 (2) | 0.081 (4) | 0.027 (3) | −0.009 (2) | 0.005 (2) | −0.023 (3) |
O2 | 0.018 (2) | 0.033 (2) | 0.025 (2) | −0.0033 (19) | −0.0075 (18) | −0.007 (2) |
O3 | 0.016 (2) | 0.047 (3) | 0.017 (2) | −0.003 (2) | 0.0037 (18) | −0.007 (2) |
C1 | 0.017 (3) | 0.021 (3) | 0.016 (3) | −0.007 (2) | 0.004 (2) | −0.003 (2) |
C2 | 0.016 (3) | 0.021 (3) | 0.023 (3) | −0.004 (2) | 0.002 (2) | −0.003 (3) |
C3 | 0.020 (3) | 0.022 (3) | 0.017 (3) | −0.008 (2) | −0.001 (2) | 0.002 (2) |
C4 | 0.016 (3) | 0.023 (3) | 0.016 (3) | −0.009 (2) | 0.002 (2) | 0.005 (2) |
C5 | 0.020 (3) | 0.016 (3) | 0.012 (3) | −0.005 (2) | 0.002 (2) | −0.002 (2) |
C6 | 0.021 (3) | 0.028 (3) | 0.018 (3) | −0.010 (3) | 0.000 (2) | −0.004 (3) |
C7 | 0.019 (3) | 0.028 (3) | 0.029 (4) | −0.010 (3) | −0.002 (3) | −0.003 (3) |
C8 | 0.017 (3) | 0.019 (3) | 0.026 (4) | −0.002 (2) | 0.007 (2) | 0.002 (3) |
C9 | 0.027 (3) | 0.024 (3) | 0.014 (3) | −0.006 (3) | 0.005 (2) | −0.001 (2) |
C10 | 0.025 (3) | 0.022 (3) | 0.016 (3) | −0.008 (3) | 0.001 (2) | −0.004 (2) |
C11 | 0.015 (3) | 0.029 (3) | 0.013 (3) | −0.008 (2) | 0.009 (2) | −0.007 (2) |
C12 | 0.019 (3) | 0.029 (3) | 0.022 (3) | −0.006 (3) | 0.008 (3) | 0.002 (3) |
C13 | 0.039 (4) | 0.025 (3) | 0.025 (4) | −0.008 (3) | 0.008 (3) | 0.001 (3) |
C14 | 0.040 (4) | 0.050 (5) | 0.024 (4) | −0.014 (4) | 0.001 (3) | 0.013 (3) |
C15 | 0.040 (4) | 0.055 (5) | 0.014 (3) | −0.022 (4) | 0.001 (3) | 0.004 (3) |
C16 | 0.035 (4) | 0.031 (4) | 0.019 (3) | −0.016 (3) | 0.003 (3) | 0.000 (3) |
C17 | 0.016 (3) | 0.022 (3) | 0.017 (3) | −0.004 (2) | 0.002 (2) | −0.002 (2) |
C18 | 0.024 (3) | 0.033 (4) | 0.026 (4) | −0.014 (3) | 0.005 (3) | −0.008 (3) |
C19 | 0.041 (4) | 0.050 (5) | 0.037 (5) | −0.031 (4) | 0.015 (4) | −0.001 (4) |
C20 | 0.050 (5) | 0.050 (5) | 0.033 (4) | −0.023 (4) | 0.009 (4) | 0.012 (4) |
C21 | 0.048 (5) | 0.077 (6) | 0.023 (4) | −0.032 (5) | −0.009 (4) | 0.016 (4) |
C22 | 0.032 (4) | 0.041 (4) | 0.024 (4) | −0.018 (3) | −0.009 (3) | 0.009 (3) |
C23 | 0.020 (3) | 0.018 (3) | 0.013 (3) | −0.004 (2) | 0.001 (2) | −0.004 (2) |
C24 | 0.019 (3) | 0.036 (4) | 0.014 (3) | −0.005 (3) | −0.001 (2) | −0.004 (3) |
C25 | 0.018 (3) | 0.037 (4) | 0.027 (4) | −0.001 (3) | −0.001 (3) | −0.003 (3) |
C26 | 0.027 (4) | 0.034 (4) | 0.025 (4) | −0.006 (3) | 0.010 (3) | −0.002 (3) |
C27 | 0.041 (4) | 0.030 (4) | 0.009 (3) | −0.009 (3) | 0.003 (3) | −0.005 (3) |
C28 | 0.030 (3) | 0.027 (3) | 0.011 (3) | −0.009 (3) | −0.002 (2) | −0.002 (2) |
C29 | 0.029 (3) | 0.034 (4) | 0.013 (3) | −0.019 (3) | −0.006 (3) | 0.010 (3) |
C30 | 0.021 (3) | 0.045 (4) | 0.029 (4) | −0.013 (3) | −0.003 (3) | 0.001 (3) |
C31 | 0.038 (4) | 0.063 (5) | 0.046 (5) | −0.029 (4) | −0.023 (4) | 0.017 (4) |
C32 | 0.074 (6) | 0.060 (5) | 0.044 (5) | −0.050 (5) | −0.036 (5) | 0.021 (4) |
C33 | 0.087 (7) | 0.041 (4) | 0.031 (4) | −0.037 (5) | −0.026 (5) | 0.012 (4) |
C34 | 0.055 (5) | 0.024 (3) | 0.026 (4) | −0.012 (3) | −0.016 (3) | 0.005 (3) |
C35 | 0.029 (3) | 0.029 (3) | 0.017 (3) | −0.013 (3) | −0.004 (3) | 0.007 (3) |
C36 | 0.037 (4) | 0.023 (3) | 0.022 (4) | −0.004 (3) | −0.002 (3) | −0.007 (3) |
C37 | 0.066 (6) | 0.025 (4) | 0.040 (5) | 0.006 (4) | −0.022 (4) | −0.011 (3) |
C38 | 0.118 (9) | 0.019 (4) | 0.058 (6) | −0.022 (5) | −0.051 (7) | 0.000 (4) |
C39 | 0.101 (8) | 0.062 (6) | 0.053 (6) | −0.061 (6) | −0.046 (6) | 0.033 (5) |
C40 | 0.051 (5) | 0.043 (4) | 0.029 (4) | −0.031 (4) | −0.012 (3) | 0.007 (3) |
C41 | 0.015 (3) | 0.018 (3) | 0.012 (3) | −0.002 (2) | −0.001 (2) | −0.005 (2) |
C42 | 0.018 (3) | 0.028 (3) | 0.022 (3) | −0.007 (3) | 0.002 (2) | −0.006 (3) |
C43 | 0.020 (3) | 0.032 (4) | 0.032 (4) | −0.001 (3) | 0.000 (3) | −0.013 (3) |
C44 | 0.033 (4) | 0.019 (3) | 0.042 (5) | 0.003 (3) | −0.009 (3) | −0.005 (3) |
C45 | 0.031 (4) | 0.025 (3) | 0.033 (4) | −0.008 (3) | −0.010 (3) | 0.002 (3) |
C46 | 0.020 (3) | 0.024 (3) | 0.019 (3) | −0.006 (2) | −0.007 (2) | 0.004 (2) |
C47 | 0.016 (3) | 0.027 (3) | 0.011 (3) | −0.009 (2) | −0.003 (2) | 0.000 (2) |
C48 | 0.020 (3) | 0.021 (3) | 0.015 (3) | −0.007 (2) | 0.000 (2) | 0.002 (2) |
C49 | 0.032 (4) | 0.030 (3) | 0.022 (3) | −0.016 (3) | −0.004 (3) | 0.000 (3) |
C50 | 0.038 (4) | 0.046 (4) | 0.032 (4) | −0.026 (3) | −0.020 (3) | 0.005 (3) |
C51 | 0.021 (3) | 0.043 (4) | 0.058 (6) | −0.005 (3) | −0.017 (4) | −0.001 (4) |
C52 | 0.022 (3) | 0.031 (4) | 0.044 (5) | −0.005 (3) | −0.009 (3) | −0.013 (3) |
Geometric parameters (Å, º) top
Au1—P1 | 2.2475 (14) | C20—H20 | 0.93 |
Au1—Cl1 | 2.3018 (14) | C21—C22 | 1.371 (10) |
Au1—Au2 | 3.2170 (4) | C21—H21 | 0.93 |
Au2—P4 | 2.2416 (13) | C22—H22 | 0.93 |
Au2—Cl2 | 2.3030 (13) | C23—C24 | 1.391 (8) |
P1—C1 | 1.815 (6) | C23—C28 | 1.401 (8) |
P1—C11 | 1.826 (6) | C24—C25 | 1.369 (8) |
P1—C5 | 1.829 (6) | C24—H24 | 0.93 |
P2—O2 | 1.499 (4) | C25—C26 | 1.394 (10) |
P2—C17 | 1.791 (6) | C25—H25 | 0.93 |
P2—C23 | 1.804 (6) | C26—C27 | 1.390 (9) |
P2—C2 | 1.818 (6) | C26—H26 | 0.93 |
P3—O3 | 1.486 (4) | C27—C28 | 1.389 (9) |
P3—C35 | 1.796 (7) | C27—H27 | 0.93 |
P3—C29 | 1.808 (6) | C28—H28 | 0.93 |
P3—C3 | 1.812 (6) | C29—C30 | 1.397 (9) |
P4—C41 | 1.817 (6) | C29—C34 | 1.402 (10) |
P4—C47 | 1.825 (6) | C30—C31 | 1.382 (10) |
P4—C4 | 1.827 (6) | C30—H30 | 0.93 |
O1W—H1WA | 0.82 | C31—C32 | 1.379 (12) |
O1W—H1WB | 0.82 | C31—H31 | 0.93 |
C1—C2 | 1.538 (8) | C32—C33 | 1.366 (12) |
C1—H1A | 0.97 | C32—H32 | 0.93 |
C1—H1B | 0.97 | C33—C34 | 1.378 (10) |
C2—H2A | 0.97 | C33—H33 | 0.93 |
C2—H2B | 0.97 | C34—H34 | 0.93 |
C3—C4 | 1.519 (8) | C35—C36 | 1.390 (9) |
C3—H3A | 0.97 | C35—C40 | 1.391 (9) |
C3—H3B | 0.97 | C36—C37 | 1.390 (9) |
C4—H4A | 0.97 | C36—H36 | 0.93 |
C4—H4B | 0.97 | C37—C38 | 1.380 (14) |
C5—C10 | 1.387 (8) | C37—H37 | 0.93 |
C5—C6 | 1.401 (8) | C38—C39 | 1.374 (14) |
C6—C7 | 1.400 (8) | C38—H38 | 0.93 |
C6—H6 | 0.93 | C39—C40 | 1.384 (11) |
C7—C8 | 1.377 (9) | C39—H39 | 0.93 |
C7—H7 | 0.93 | C40—H40 | 0.93 |
C8—C9 | 1.382 (9) | C41—C46 | 1.390 (8) |
C8—H8 | 0.93 | C41—C42 | 1.408 (8) |
C9—C10 | 1.387 (8) | C42—C43 | 1.390 (9) |
C9—H9 | 0.93 | C42—H42 | 0.93 |
C10—H10 | 0.93 | C43—C44 | 1.387 (10) |
C11—C16 | 1.394 (9) | C43—H43 | 0.93 |
C11—C12 | 1.395 (8) | C44—C45 | 1.391 (10) |
C12—C13 | 1.389 (9) | C44—H44 | 0.93 |
C12—H12 | 0.93 | C45—C46 | 1.380 (9) |
C13—C14 | 1.404 (10) | C45—H45 | 0.93 |
C13—H13 | 0.93 | C46—H46 | 0.93 |
C14—C15 | 1.363 (10) | C47—C48 | 1.387 (8) |
C14—H14 | 0.93 | C47—C52 | 1.412 (8) |
C15—C16 | 1.396 (9) | C48—C49 | 1.394 (8) |
C15—H15 | 0.93 | C48—H48 | 0.93 |
C16—H16 | 0.93 | C49—C50 | 1.377 (9) |
C17—C22 | 1.391 (8) | C49—H49 | 0.93 |
C17—C18 | 1.411 (8) | C50—C51 | 1.379 (10) |
C18—C19 | 1.384 (10) | C50—H50 | 0.93 |
C18—H18 | 0.93 | C51—C52 | 1.379 (9) |
C19—C20 | 1.374 (11) | C51—H51 | 0.93 |
C19—H19 | 0.93 | C52—H52 | 0.93 |
C20—C21 | 1.381 (11) | | |
| | | |
P1—Au1—Cl1 | 174.50 (5) | C19—C20—C21 | 119.6 (7) |
P1—Au1—Au2 | 106.71 (4) | C19—C20—H20 | 120.2 |
Cl1—Au1—Au2 | 78.61 (4) | C21—C20—H20 | 120.2 |
P4—Au2—Cl2 | 172.65 (5) | C22—C21—C20 | 120.4 (7) |
P4—Au2—Au1 | 107.54 (4) | C22—C21—H21 | 119.8 |
Cl2—Au2—Au1 | 79.13 (4) | C20—C21—H21 | 119.8 |
C1—P1—C11 | 106.7 (3) | C21—C22—C17 | 121.2 (6) |
C1—P1—C5 | 106.0 (3) | C21—C22—H22 | 119.4 |
C11—P1—C5 | 102.7 (3) | C17—C22—H22 | 119.4 |
C1—P1—Au1 | 115.7 (2) | C24—C23—C28 | 118.4 (6) |
C11—P1—Au1 | 112.86 (19) | C24—C23—P2 | 125.3 (5) |
C5—P1—Au1 | 111.77 (19) | C28—C23—P2 | 116.3 (4) |
O2—P2—C17 | 112.1 (3) | C25—C24—C23 | 121.1 (6) |
O2—P2—C23 | 109.7 (3) | C25—C24—H24 | 119.4 |
C17—P2—C23 | 108.6 (3) | C23—C24—H24 | 119.4 |
O2—P2—C2 | 112.8 (3) | C24—C25—C26 | 120.5 (6) |
C17—P2—C2 | 105.6 (3) | C24—C25—H25 | 119.7 |
C23—P2—C2 | 107.8 (3) | C26—C25—H25 | 119.7 |
O3—P3—C35 | 111.6 (3) | C27—C26—C25 | 119.5 (6) |
O3—P3—C29 | 109.7 (3) | C27—C26—H26 | 120.3 |
C35—P3—C29 | 110.5 (3) | C25—C26—H26 | 120.3 |
O3—P3—C3 | 112.9 (3) | C28—C27—C26 | 119.7 (6) |
C35—P3—C3 | 104.8 (3) | C28—C27—H27 | 120.2 |
C29—P3—C3 | 107.2 (3) | C26—C27—H27 | 120.2 |
C41—P4—C47 | 106.0 (3) | C27—C28—C23 | 120.8 (6) |
C41—P4—C4 | 107.0 (3) | C27—C28—H28 | 119.6 |
C47—P4—C4 | 103.1 (3) | C23—C28—H28 | 119.6 |
C41—P4—Au2 | 109.44 (19) | C30—C29—C34 | 119.5 (6) |
C47—P4—Au2 | 116.04 (19) | C30—C29—P3 | 123.9 (5) |
C4—P4—Au2 | 114.45 (19) | C34—C29—P3 | 116.5 (5) |
H1WA—O1W—H1WB | 110.2 | C31—C30—C29 | 119.5 (7) |
C2—C1—P1 | 112.3 (4) | C31—C30—H30 | 120.3 |
C2—C1—H1A | 109.1 | C29—C30—H30 | 120.3 |
P1—C1—H1A | 109.1 | C32—C31—C30 | 120.4 (7) |
C2—C1—H1B | 109.1 | C32—C31—H31 | 119.8 |
P1—C1—H1B | 109.1 | C30—C31—H31 | 119.8 |
H1A—C1—H1B | 107.9 | C33—C32—C31 | 120.4 (7) |
C1—C2—P2 | 111.0 (4) | C33—C32—H32 | 119.8 |
C1—C2—H2A | 109.4 | C31—C32—H32 | 119.8 |
P2—C2—H2A | 109.4 | C32—C33—C34 | 120.8 (8) |
C1—C2—H2B | 109.4 | C32—C33—H33 | 119.6 |
P2—C2—H2B | 109.4 | C34—C33—H33 | 119.6 |
H2A—C2—H2B | 108.0 | C33—C34—C29 | 119.5 (7) |
C4—C3—P3 | 112.7 (4) | C33—C34—H34 | 120.3 |
C4—C3—H3A | 109.0 | C29—C34—H34 | 120.3 |
P3—C3—H3A | 109.0 | C36—C35—C40 | 118.1 (7) |
C4—C3—H3B | 109.0 | C36—C35—P3 | 123.5 (5) |
P3—C3—H3B | 109.0 | C40—C35—P3 | 118.2 (5) |
H3A—C3—H3B | 107.8 | C35—C36—C37 | 121.2 (7) |
C3—C4—P4 | 114.6 (4) | C35—C36—H36 | 119.4 |
C3—C4—H4A | 108.6 | C37—C36—H36 | 119.4 |
P4—C4—H4A | 108.6 | C38—C37—C36 | 119.5 (8) |
C3—C4—H4B | 108.6 | C38—C37—H37 | 120.3 |
P4—C4—H4B | 108.6 | C36—C37—H37 | 120.3 |
H4A—C4—H4B | 107.6 | C39—C38—C37 | 120.2 (7) |
C10—C5—C6 | 120.1 (6) | C39—C38—H38 | 119.9 |
C10—C5—P1 | 119.7 (4) | C37—C38—H38 | 119.9 |
C6—C5—P1 | 120.0 (4) | C38—C39—C40 | 120.1 (8) |
C7—C6—C5 | 118.8 (6) | C38—C39—H39 | 119.9 |
C7—C6—H6 | 120.6 | C40—C39—H39 | 119.9 |
C5—C6—H6 | 120.6 | C39—C40—C35 | 120.9 (8) |
C8—C7—C6 | 120.9 (6) | C39—C40—H40 | 119.6 |
C8—C7—H7 | 119.5 | C35—C40—H40 | 119.6 |
C6—C7—H7 | 119.5 | C46—C41—C42 | 119.2 (5) |
C7—C8—C9 | 119.5 (6) | C46—C41—P4 | 118.4 (4) |
C7—C8—H8 | 120.2 | C42—C41—P4 | 122.3 (4) |
C9—C8—H8 | 120.2 | C43—C42—C41 | 119.4 (6) |
C8—C9—C10 | 120.8 (6) | C43—C42—H42 | 120.3 |
C8—C9—H9 | 119.6 | C41—C42—H42 | 120.3 |
C10—C9—H9 | 119.6 | C44—C43—C42 | 120.7 (6) |
C9—C10—C5 | 119.7 (6) | C44—C43—H43 | 119.6 |
C9—C10—H10 | 120.1 | C42—C43—H43 | 119.6 |
C5—C10—H10 | 120.1 | C43—C44—C45 | 119.6 (6) |
C16—C11—C12 | 119.3 (6) | C43—C44—H44 | 120.2 |
C16—C11—P1 | 121.5 (5) | C45—C44—H44 | 120.2 |
C12—C11—P1 | 118.8 (5) | C46—C45—C44 | 120.1 (6) |
C13—C12—C11 | 120.7 (6) | C46—C45—H45 | 119.9 |
C13—C12—H12 | 119.6 | C44—C45—H45 | 119.9 |
C11—C12—H12 | 119.6 | C45—C46—C41 | 120.8 (6) |
C12—C13—C14 | 119.3 (6) | C45—C46—H46 | 119.6 |
C12—C13—H13 | 120.3 | C41—C46—H46 | 119.6 |
C14—C13—H13 | 120.3 | C48—C47—C52 | 120.3 (5) |
C15—C14—C13 | 119.9 (7) | C48—C47—P4 | 118.8 (4) |
C15—C14—H14 | 120.1 | C52—C47—P4 | 120.9 (5) |
C13—C14—H14 | 120.1 | C47—C48—C49 | 119.4 (5) |
C14—C15—C16 | 121.3 (7) | C47—C48—H48 | 120.3 |
C14—C15—H15 | 119.4 | C49—C48—H48 | 120.3 |
C16—C15—H15 | 119.4 | C50—C49—C48 | 119.8 (6) |
C11—C16—C15 | 119.4 (6) | C50—C49—H49 | 120.1 |
C11—C16—H16 | 120.3 | C48—C49—H49 | 120.1 |
C15—C16—H16 | 120.3 | C49—C50—C51 | 121.1 (6) |
C22—C17—C18 | 118.0 (6) | C49—C50—H50 | 119.5 |
C22—C17—P2 | 122.7 (5) | C51—C50—H50 | 119.5 |
C18—C17—P2 | 119.3 (5) | C50—C51—C52 | 120.3 (6) |
C19—C18—C17 | 119.7 (6) | C50—C51—H51 | 119.9 |
C19—C18—H18 | 120.1 | C52—C51—H51 | 119.9 |
C17—C18—H18 | 120.1 | C51—C52—C47 | 119.1 (6) |
C20—C19—C18 | 120.9 (6) | C51—C52—H52 | 120.5 |
C20—C19—H19 | 119.5 | C47—C52—H52 | 120.5 |
C18—C19—H19 | 119.5 | | |
| | | |
P1—Au1—Au2—P4 | 121.62 (6) | C2—P2—C23—C28 | −122.8 (5) |
Cl1—Au1—Au2—P4 | −59.81 (6) | C28—C23—C24—C25 | −0.4 (9) |
P1—Au1—Au2—Cl2 | −55.18 (6) | P2—C23—C24—C25 | 180.0 (5) |
Cl1—Au1—Au2—Cl2 | 123.39 (6) | C23—C24—C25—C26 | 0.4 (11) |
C11—P1—C1—C2 | 64.9 (5) | C24—C25—C26—C27 | −0.1 (11) |
C5—P1—C1—C2 | 173.9 (4) | C25—C26—C27—C28 | −0.2 (10) |
Au1—P1—C1—C2 | −61.6 (5) | C26—C27—C28—C23 | 0.2 (10) |
P1—C1—C2—P2 | −165.0 (3) | C24—C23—C28—C27 | 0.1 (9) |
O2—P2—C2—C1 | 61.3 (5) | P2—C23—C28—C27 | 179.7 (5) |
C17—P2—C2—C1 | −61.5 (5) | O3—P3—C29—C30 | −143.6 (5) |
C23—P2—C2—C1 | −177.5 (4) | C35—P3—C29—C30 | −20.2 (6) |
O3—P3—C3—C4 | 61.6 (5) | C3—P3—C29—C30 | 93.5 (6) |
C35—P3—C3—C4 | −60.0 (5) | O3—P3—C29—C34 | 33.4 (6) |
C29—P3—C3—C4 | −177.5 (4) | C35—P3—C29—C34 | 156.8 (5) |
P3—C3—C4—P4 | −168.1 (3) | C3—P3—C29—C34 | −89.5 (5) |
C41—P4—C4—C3 | 65.6 (5) | C34—C29—C30—C31 | 0.0 (10) |
C47—P4—C4—C3 | 177.2 (4) | P3—C29—C30—C31 | 176.9 (5) |
Au2—P4—C4—C3 | −55.8 (5) | C29—C30—C31—C32 | −0.1 (11) |
C1—P1—C5—C10 | 126.7 (5) | C30—C31—C32—C33 | 1.2 (12) |
C11—P1—C5—C10 | −121.5 (5) | C31—C32—C33—C34 | −2.0 (12) |
Au1—P1—C5—C10 | −0.3 (5) | C32—C33—C34—C29 | 1.9 (12) |
C1—P1—C5—C6 | −57.9 (5) | C30—C29—C34—C33 | −0.8 (10) |
C11—P1—C5—C6 | 53.9 (5) | P3—C29—C34—C33 | −178.0 (6) |
Au1—P1—C5—C6 | 175.2 (4) | O3—P3—C35—C36 | −167.8 (5) |
C10—C5—C6—C7 | 1.2 (9) | C29—P3—C35—C36 | 69.9 (6) |
P1—C5—C6—C7 | −174.3 (5) | C3—P3—C35—C36 | −45.3 (6) |
C5—C6—C7—C8 | −2.1 (9) | O3—P3—C35—C40 | 6.7 (6) |
C6—C7—C8—C9 | 1.9 (10) | C29—P3—C35—C40 | −115.6 (5) |
C7—C8—C9—C10 | −0.9 (9) | C3—P3—C35—C40 | 129.2 (5) |
C8—C9—C10—C5 | 0.0 (9) | C40—C35—C36—C37 | −0.1 (10) |
C6—C5—C10—C9 | −0.2 (9) | P3—C35—C36—C37 | 174.5 (5) |
P1—C5—C10—C9 | 175.3 (4) | C35—C36—C37—C38 | 1.6 (11) |
C1—P1—C11—C16 | 31.0 (6) | C36—C37—C38—C39 | −2.2 (12) |
C5—P1—C11—C16 | −80.2 (5) | C37—C38—C39—C40 | 1.4 (13) |
Au1—P1—C11—C16 | 159.2 (4) | C38—C39—C40—C35 | 0.2 (11) |
C1—P1—C11—C12 | −155.9 (5) | C36—C35—C40—C39 | −0.8 (10) |
C5—P1—C11—C12 | 92.8 (5) | P3—C35—C40—C39 | −175.6 (6) |
Au1—P1—C11—C12 | −27.7 (5) | C47—P4—C41—C46 | 100.9 (5) |
C16—C11—C12—C13 | 1.9 (9) | C4—P4—C41—C46 | −149.5 (4) |
P1—C11—C12—C13 | −171.3 (5) | Au2—P4—C41—C46 | −24.9 (5) |
C11—C12—C13—C14 | −0.4 (10) | C47—P4—C41—C42 | −78.0 (5) |
C12—C13—C14—C15 | −1.2 (11) | C4—P4—C41—C42 | 31.6 (5) |
C13—C14—C15—C16 | 1.3 (11) | Au2—P4—C41—C42 | 156.2 (4) |
C12—C11—C16—C15 | −1.8 (9) | C46—C41—C42—C43 | −1.1 (9) |
P1—C11—C16—C15 | 171.3 (5) | P4—C41—C42—C43 | 177.8 (5) |
C14—C15—C16—C11 | 0.2 (11) | C41—C42—C43—C44 | 2.4 (10) |
O2—P2—C17—C22 | −175.4 (5) | C42—C43—C44—C45 | −1.7 (10) |
C23—P2—C17—C22 | 63.2 (6) | C43—C44—C45—C46 | −0.3 (10) |
C2—P2—C17—C22 | −52.3 (6) | C44—C45—C46—C41 | 1.6 (9) |
O2—P2—C17—C18 | 2.6 (6) | C42—C41—C46—C45 | −0.9 (9) |
C23—P2—C17—C18 | −118.8 (5) | P4—C41—C46—C45 | −179.8 (5) |
C2—P2—C17—C18 | 125.8 (5) | C41—P4—C47—C48 | −164.7 (5) |
C22—C17—C18—C19 | −3.7 (10) | C4—P4—C47—C48 | 83.0 (5) |
P2—C17—C18—C19 | 178.2 (5) | Au2—P4—C47—C48 | −43.0 (5) |
C17—C18—C19—C20 | 0.9 (11) | C41—P4—C47—C52 | 17.4 (6) |
C18—C19—C20—C21 | 2.0 (13) | C4—P4—C47—C52 | −95.0 (6) |
C19—C20—C21—C22 | −1.9 (14) | Au2—P4—C47—C52 | 139.1 (5) |
C20—C21—C22—C17 | −1.1 (13) | C52—C47—C48—C49 | 0.4 (9) |
C18—C17—C22—C21 | 3.9 (10) | P4—C47—C48—C49 | −177.5 (5) |
P2—C17—C22—C21 | −178.1 (6) | C47—C48—C49—C50 | 1.1 (9) |
O2—P2—C23—C24 | −180.0 (5) | C48—C49—C50—C51 | −1.3 (11) |
C17—P2—C23—C24 | −57.1 (6) | C49—C50—C51—C52 | 0.0 (12) |
C2—P2—C23—C24 | 56.8 (6) | C50—C51—C52—C47 | 1.5 (12) |
O2—P2—C23—C28 | 0.4 (5) | C48—C47—C52—C51 | −1.7 (10) |
C17—P2—C23—C28 | 123.2 (5) | P4—C47—C52—C51 | 176.2 (6) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1WA···O3i | 0.82 | 1.90 | 2.683 (6) | 160 |
O1W—H1WB···O2 | 0.82 | 1.88 | 2.694 (6) | 173 |
C1—H1B···O1W | 0.97 | 2.33 | 3.292 (7) | 171 |
C4—H4B···O1Wii | 0.97 | 2.32 | 3.272 (7) | 169 |
C9—H9···Cl2iii | 0.93 | 2.83 | 3.580 (6) | 139 |
C26—H26···O3iv | 0.93 | 2.38 | 3.251 (8) | 155 |
C13—H13···Cg1v | 0.93 | 2.83 | 3.561 (9) | 137 |
Symmetry codes: (i) x−1, y, z; (ii) x+1, y, z; (iii) −x, −y+1, −z+1; (iv) −x+2, −y, −z; (v) −x+1, −y+1, −z. |