Acta Crystallographica Section E
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Crystal structure of bis[μ-bis(diphenylphosphanyl)methane-κ²P:P′]digold(I) dichloride acetone monosolvate monohydrate

C. I. Yeo, Y. S. Tan and E. R. T. Tiekink

The Au^I atoms in the dication of the title structure, [(C₆H₅)₂PCH₂P(C₆H₅)₂Au₂]Cl₂·(CH₃)₂C=O·H₂O, show an aurophilic interaction of 2.9743 (2) Å.

Keywords: crystal structure; phosphanegold(I) salt; pseudopolymorph; aurophilic interaction; hydrogen bonding.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989015013341/wm5185sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S2056989015013341/wm5185Isup2.hkl Contains datablock I

CCDC reference: 1412185

checkCIF report

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.007 Å
R factor = 0.037
wR factor = 0.104
Data-to-parameter ratio = 19.9

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT971_ALERT_2_A Check Calcd Residual Density  0.79A From     Au2       3.53 eA-3

Author Response: The maximum and minimum residual electron density peaks of 3.50 and 1.82 e\%A^-3^, respectively, were located 0.90 \%A and 0.78 \%A from the Au1 and Au2 atoms, respectively.

PLAT971_ALERT_2_A Check Calcd Residual Density  1.09A From     Au1       3.51 eA-3

Author Response: The maximum and minimum residual electron density peaks of 3.50 and 1.82 e\%A^-3^, respectively, were located 0.90 \%A and 0.78 \%A from the Au1 and Au2 atoms, respectively.

PLAT973_ALERT_2_A Check Calcd Positive Residual Density on     Au2       2.94 eA-3

Author Response: The maximum and minimum residual electron density peaks of 3.50 and 1.82 e\%A^-3^, respectively, were located 0.90 \%A and 0.78 \%A from the Au1 and Au2 atoms, respectively.

PLAT973_ALERT_2_A Check Calcd Positive Residual Density on     Au1       2.65 eA-3

Author Response: The maximum and minimum residual electron density peaks of 3.50 and 1.82 e\%A^-3^, respectively, were located 0.90 \%A and 0.78 \%A from the Au1 and Au2 atoms, respectively.


Alert level B
PLAT910_ALERT_3_B Missing # of FCF Reflection(s) Below Th(Min) ...         13 Report

Author Response: Theta min for the data collection was 2.9\%. Reflections below that value are excluded.

PLAT971_ALERT_2_B Check Calcd Residual Density  0.82A From     Au1       3.39 eA-3

Author Response: The maximum and minimum residual electron density peaks of 3.50 and 1.82 e\%A^-3^, respectively, were located 0.90 \%A and 0.78 \%A from the Au1 and Au2 atoms, respectively.

PLAT971_ALERT_2_B Check Calcd Residual Density  0.97A From     Au1       3.37 eA-3

Author Response: The maximum and minimum residual electron density peaks of 3.50 and 1.82 e\%A^-3^, respectively, were located 0.90 \%A and 0.78 \%A from the Au1 and Au2 atoms, respectively.

PLAT971_ALERT_2_B Check Calcd Residual Density  0.83A From     Au2       3.25 eA-3

Author Response: The maximum and minimum residual electron density peaks of 3.50 and 1.82 e\%A^-3^, respectively, were located 0.90 \%A and 0.78 \%A from the Au1 and Au2 atoms, respectively.

PLAT971_ALERT_2_B Check Calcd Residual Density  0.88A From     Au1       2.98 eA-3

Author Response: The maximum and minimum residual electron density peaks of 3.50 and 1.82 e\%A^-3^, respectively, were located 0.90 \%A and 0.78 \%A from the Au1 and Au2 atoms, respectively.

PLAT971_ALERT_2_B Check Calcd Residual Density  1.06A From     Au1       2.62 eA-3

Author Response: The maximum and minimum residual electron density peaks of 3.50 and 1.82 e\%A^-3^, respectively, were located 0.90 \%A and 0.78 \%A from the Au1 and Au2 atoms, respectively.

PLAT971_ALERT_2_B Check Calcd Residual Density  1.04A From     Au2       2.61 eA-3

Author Response: The maximum and minimum residual electron density peaks of 3.50 and 1.82 e\%A^-3^, respectively, were located 0.90 \%A and 0.78 \%A from the Au1 and Au2 atoms, respectively.


Alert level C
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C91 Check
PLAT934_ALERT_3_C Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          1 Check
PLAT971_ALERT_2_C Check Calcd Residual Density  1.09A From      P2       1.57 eA-3

Author Response: The maximum and minimum residual electron density peaks of 3.50 and 1.82 e\%A^-3^, respectively, were located 0.90 \%A and 0.78 \%A from the Au1 and Au2 atoms, respectively.

PLAT972_ALERT_2_C Check Calcd Residual Density  0.91A From     Au1      -1.84 eA-3
PLAT972_ALERT_2_C Check Calcd Residual Density  0.86A From     Au2      -1.78 eA-3
PLAT972_ALERT_2_C Check Calcd Residual Density  0.86A From     Au1      -1.65 eA-3
PLAT972_ALERT_2_C Check Calcd Residual Density  0.90A From     Au2      -1.54 eA-3

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          3 Note
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ...          1 Report
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal ..........    0.00200 Degree
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          2 Report
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............          9 Note

   4 ALERT level A = Most likely a serious problem - resolve or explain
   7 ALERT level B = A potentially serious problem, consider carefully
   7 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   5 ALERT level G = General information/check it is not something unexpected

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  17 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 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

Computing details top

Data collection: CrysAlis PRO (Agilent, 2013); cell refinement: CrysAlis PRO (Agilent, 2013); data reduction: CrysAlis PRO (Agilent, 2013); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012), QMol (Gans & Shalloway, 2001) and DIAMOND (Brandenburg, 2006); software used to prepare material for publication: publCIF (Westrip, 2010).

Bis[µ-bis(diphenylphosphanyl)methane-κ²P:P']digold(I) dichloride acetone monosolvate monohydrate top

Crystal data top

[Au₂(C₂₅H₂₂P₂)₂]Cl₂·C₃H₆O·H₂O	Z = 2
M_r = 1309.66	F(000) = 1276
Triclinic, P1	D_x = 1.737 Mg m⁻³
a = 11.7708 (3) Å	Mo Kα radiation, λ = 0.71073 Å
b = 13.3657 (3) Å	Cell parameters from 22677 reflections
c = 16.1209 (4) Å	θ = 3.0–30.2°
α = 94.056 (2)°	µ = 6.13 mm⁻¹
β = 92.059 (2)°	T = 100 K
γ = 97.882 (2)°	Prism, colourless
V = 2503.29 (11) Å³	0.22 × 0.12 × 0.07 mm

Data collection top

Agilent SuperNova Dual diffractometer with an Atlas detector	11486 independent reflections
Radiation source: Agilent SuperNova (Mo) X-ray Source	9744 reflections with I > 2σ(I)
Mirror monochromator	R_int = 0.069
Detector resolution: 10.4041 pixels mm^-1	θ_max = 27.5°, θ_min = 2.9°
ω scan	h = −15→15
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2013)	k = −17→17
T_min = 0.544, T_max = 1.000	l = −20→20
56582 measured reflections

Refinement top

Refinement on F²	9 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F² > 2σ(F²)] = 0.037	H atoms treated by a mixture of independent and constrained refinement
wR(F²) = 0.104	w = 1/[σ²(F_o²) + (0.0555P)² + 0.3597P] where P = (F_o² + 2F_c²)/3
S = 1.10	(Δ/σ)_max = 0.003
11486 reflections	Δρ_max = 3.50 e Å⁻³
576 parameters	Δρ_min = −1.82 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. The maximum and minimum residual electron density peaks of 3.50 and 1.82 e Å^-3, respectively, were located 0.90 Å and 0.78 Å from the Au1 and Au2 atoms, respectively.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Au1	0.28677 (2)	0.04681 (2)	0.68901 (2)	0.01293 (6)
Au2	0.06008 (2)	0.03012 (2)	0.76651 (2)	0.01298 (6)
Cl1	0.09244 (11)	0.12210 (10)	0.60460 (7)	0.0240 (3)
Cl2	0.66940 (11)	0.51164 (9)	0.08410 (8)	0.0240 (3)
P1	0.24235 (10)	−0.11146 (9)	0.61967 (7)	0.0113 (2)
P2	0.01377 (10)	−0.13401 (9)	0.70857 (7)	0.0122 (2)
P3	0.35008 (10)	0.19848 (9)	0.76508 (7)	0.0120 (2)
P4	0.11500 (10)	0.18167 (9)	0.84524 (7)	0.0117 (2)
O1	−0.0662 (4)	0.3808 (3)	0.4856 (3)	0.0386 (10)
O1W	0.3973 (4)	0.4688 (3)	0.1077 (3)	0.0345 (9)
H1W	0.4694 (10)	0.477 (5)	0.109 (4)	0.052*
H2W	0.375 (5)	0.469 (5)	0.0576 (14)	0.052*
C1	0.0875 (4)	−0.1522 (4)	0.6120 (3)	0.0146 (9)
H1A	0.0531	−0.1149	0.5689	0.017*
H1B	0.0736	−0.2251	0.5930	0.017*
C2	0.2293 (4)	0.2626 (4)	0.7984 (3)	0.0147 (10)
H2A	0.1961	0.2910	0.7494	0.018*
H2B	0.2590	0.3200	0.8391	0.018*
C11	0.3081 (4)	−0.2114 (3)	0.6638 (3)	0.0140 (9)
C12	0.3073 (4)	−0.3048 (4)	0.6191 (3)	0.0188 (10)
H12	0.2748	−0.3154	0.5639	0.023*
C13	0.3539 (4)	−0.3820 (4)	0.6548 (3)	0.0224 (11)
H13	0.3527	−0.4455	0.6242	0.027*
C14	0.4020 (5)	−0.3671 (4)	0.7348 (3)	0.0254 (12)
H14	0.4326	−0.4208	0.7593	0.031*
C15	0.4058 (5)	−0.2736 (4)	0.7799 (3)	0.0268 (12)
H15	0.4404	−0.2628	0.8346	0.032*
C16	0.3588 (4)	−0.1968 (4)	0.7442 (3)	0.0199 (10)
H16	0.3610	−0.1331	0.7747	0.024*
C21	0.2820 (4)	−0.1187 (3)	0.5120 (3)	0.0133 (9)
C22	0.2038 (5)	−0.1342 (4)	0.4457 (3)	0.0224 (11)
H22	0.1239	−0.1416	0.4549	0.027*
C23	0.2417 (5)	−0.1391 (4)	0.3650 (3)	0.0294 (13)
H23	0.1871	−0.1499	0.3192	0.035*
C24	0.3569 (5)	−0.1286 (4)	0.3505 (3)	0.0287 (12)
H24	0.3819	−0.1322	0.2951	0.034*
C25	0.4365 (5)	−0.1126 (4)	0.4174 (3)	0.0225 (11)
H25	0.5163	−0.1049	0.4077	0.027*
C26	0.4001 (4)	−0.1079 (4)	0.4978 (3)	0.0197 (10)
H26	0.4547	−0.0975	0.5435	0.024*
C31	−0.1349 (4)	−0.1735 (4)	0.6745 (3)	0.0154 (10)
C32	−0.1851 (5)	−0.1157 (4)	0.6191 (3)	0.0284 (12)
H32	−0.1403	−0.0595	0.5977	0.034*
C33	−0.2992 (5)	−0.1402 (4)	0.5945 (3)	0.0304 (13)
H33	−0.3328	−0.1008	0.5561	0.036*
C34	−0.3661 (5)	−0.2226 (4)	0.6255 (3)	0.0295 (12)
H34	−0.4453	−0.2386	0.6095	0.035*
C35	−0.3150 (5)	−0.2803 (4)	0.6798 (3)	0.0272 (12)
H35	−0.3598	−0.3370	0.7004	0.033*
C36	−0.1999 (4)	−0.2572 (4)	0.7047 (3)	0.0198 (10)
H36	−0.1658	−0.2978	0.7419	0.024*
C41	0.0521 (4)	−0.2259 (4)	0.7777 (3)	0.0158 (10)
C42	0.0559 (4)	−0.2008 (4)	0.8632 (3)	0.0176 (10)
H42	0.0342	−0.1381	0.8836	0.021*
C43	0.0906 (5)	−0.2656 (4)	0.9184 (3)	0.0233 (11)
H43	0.0905	−0.2483	0.9766	0.028*
C44	0.1259 (4)	−0.3563 (4)	0.8895 (3)	0.0217 (11)
H44	0.1538	−0.3994	0.9275	0.026*
C45	0.1200 (4)	−0.3833 (4)	0.8043 (3)	0.0222 (11)
H45	0.1421	−0.4460	0.7842	0.027*
C46	0.0824 (4)	−0.3200 (4)	0.7489 (3)	0.0191 (10)
H46	0.0770	−0.3398	0.6910	0.023*
C51	0.4417 (4)	0.1860 (4)	0.8555 (3)	0.0165 (10)
C52	0.4751 (4)	0.2664 (4)	0.9156 (3)	0.0168 (10)
H52	0.4455	0.3285	0.9113	0.020*
C53	0.5503 (4)	0.2553 (4)	0.9814 (3)	0.0191 (10)
H53	0.5742	0.3106	1.0212	0.023*
C54	0.5908 (4)	0.1638 (4)	0.9891 (3)	0.0209 (11)
H54	0.6416	0.1561	1.0346	0.025*
C55	0.5569 (5)	0.0832 (4)	0.9300 (3)	0.0220 (11)
H55	0.5842	0.0202	0.9356	0.026*
C56	0.4834 (4)	0.0942 (4)	0.8632 (3)	0.0188 (10)
H56	0.4615	0.0392	0.8226	0.023*
C61	0.4295 (4)	0.2909 (3)	0.7029 (3)	0.0166 (10)
C62	0.5306 (4)	0.3522 (4)	0.7314 (3)	0.0203 (11)
H62	0.5591	0.3493	0.7869	0.024*
C63	0.5894 (5)	0.4169 (4)	0.6803 (3)	0.0252 (11)
H63	0.6582	0.4584	0.7004	0.030*
C64	0.5480 (5)	0.4215 (4)	0.5988 (3)	0.0274 (12)
H64	0.5890	0.4657	0.5631	0.033*
C65	0.4484 (5)	0.3624 (4)	0.5702 (3)	0.0269 (12)
H65	0.4200	0.3664	0.5148	0.032*
C66	0.3879 (5)	0.2959 (4)	0.6218 (3)	0.0220 (11)
H66	0.3190	0.2547	0.6016	0.026*
C71	0.0015 (4)	0.2598 (3)	0.8562 (3)	0.0130 (9)
C72	0.0215 (4)	0.3630 (4)	0.8813 (3)	0.0197 (10)
H72	0.0979	0.3965	0.8909	0.024*
C73	−0.0707 (5)	0.4167 (4)	0.8922 (3)	0.0235 (11)
H73	−0.0567	0.4867	0.9102	0.028*
C74	−0.1822 (4)	0.3699 (4)	0.8772 (3)	0.0235 (11)
H74	−0.2445	0.4075	0.8846	0.028*
C75	−0.2031 (4)	0.2672 (4)	0.8514 (3)	0.0225 (11)
H75	−0.2797	0.2348	0.8407	0.027*
C76	−0.1127 (4)	0.2124 (4)	0.8411 (3)	0.0162 (10)
H76	−0.1276	0.1422	0.8237	0.019*
C81	0.1678 (4)	0.1642 (4)	0.9500 (3)	0.0147 (9)
C82	0.2221 (4)	0.2446 (4)	1.0032 (3)	0.0202 (11)
H82	0.2317	0.3112	0.9850	0.024*
C83	0.2624 (5)	0.2283 (4)	1.0825 (3)	0.0235 (11)
H83	0.3009	0.2831	1.1181	0.028*
C84	0.2458 (5)	0.1309 (4)	1.1091 (3)	0.0238 (11)
H84	0.2724	0.1191	1.1635	0.029*
C85	0.1914 (5)	0.0519 (4)	1.0576 (3)	0.0281 (12)
H85	0.1807	−0.0143	1.0765	0.034*
C86	0.1515 (5)	0.0671 (4)	0.9777 (3)	0.0225 (11)
H86	0.1136	0.0117	0.9424	0.027*
C91	0.0033 (6)	0.3868 (4)	0.5431 (4)	0.0430 (17)
C92	−0.0315 (11)	0.3930 (7)	0.6302 (5)	0.098 (4)
H92A	−0.1130	0.4009	0.6313	0.117*
H92B	0.0145	0.4514	0.6611	0.117*
H92C	−0.0190	0.3309	0.6559	0.117*
C93	0.1267 (7)	0.3843 (6)	0.5275 (7)	0.086 (3)
H93A	0.1430	0.4069	0.4721	0.130*
H93B	0.1443	0.3151	0.5305	0.130*
H93C	0.1742	0.4295	0.5696	0.130*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Au1	0.01005 (10)	0.01270 (11)	0.01551 (10)	0.00047 (7)	0.00282 (7)	−0.00157 (7)
Au2	0.01054 (10)	0.01158 (11)	0.01655 (11)	0.00107 (7)	0.00271 (7)	−0.00093 (7)
Cl1	0.0188 (6)	0.0282 (7)	0.0257 (6)	0.0037 (5)	−0.0032 (5)	0.0079 (5)
Cl2	0.0206 (7)	0.0165 (6)	0.0345 (7)	0.0041 (5)	−0.0052 (5)	−0.0009 (5)
P1	0.0081 (6)	0.0128 (6)	0.0130 (6)	0.0020 (5)	0.0017 (4)	−0.0010 (4)
P2	0.0093 (6)	0.0118 (6)	0.0152 (6)	0.0010 (5)	0.0028 (4)	−0.0005 (4)
P3	0.0087 (6)	0.0117 (6)	0.0153 (6)	0.0009 (5)	0.0023 (4)	0.0000 (5)
P4	0.0103 (6)	0.0111 (6)	0.0138 (6)	0.0010 (5)	0.0026 (4)	0.0005 (4)
O1	0.040 (3)	0.028 (2)	0.045 (3)	0.0041 (19)	−0.017 (2)	−0.0045 (19)
O1W	0.025 (2)	0.038 (2)	0.036 (2)	−0.004 (2)	−0.0014 (18)	−0.0037 (19)
C1	0.013 (2)	0.016 (2)	0.015 (2)	0.0026 (19)	−0.0002 (17)	0.0010 (18)
C2	0.010 (2)	0.014 (2)	0.021 (2)	0.0006 (18)	0.0032 (17)	0.0026 (19)
C11	0.010 (2)	0.013 (2)	0.019 (2)	0.0016 (18)	0.0039 (17)	0.0012 (18)
C12	0.013 (2)	0.022 (3)	0.021 (2)	0.004 (2)	0.0017 (18)	−0.003 (2)
C13	0.019 (3)	0.017 (3)	0.032 (3)	0.004 (2)	0.010 (2)	0.001 (2)
C14	0.018 (3)	0.028 (3)	0.033 (3)	0.007 (2)	0.007 (2)	0.014 (2)
C15	0.024 (3)	0.039 (3)	0.020 (3)	0.006 (2)	0.001 (2)	0.008 (2)
C16	0.016 (3)	0.027 (3)	0.017 (2)	0.003 (2)	0.0044 (18)	0.005 (2)
C21	0.012 (2)	0.014 (2)	0.014 (2)	0.0021 (18)	0.0048 (17)	−0.0011 (17)
C22	0.023 (3)	0.027 (3)	0.018 (2)	0.006 (2)	0.007 (2)	0.003 (2)
C23	0.032 (3)	0.039 (3)	0.016 (3)	0.005 (3)	0.000 (2)	−0.004 (2)
C24	0.034 (3)	0.033 (3)	0.019 (3)	0.003 (3)	0.012 (2)	0.002 (2)
C25	0.018 (3)	0.022 (3)	0.028 (3)	0.002 (2)	0.011 (2)	0.002 (2)
C26	0.019 (3)	0.023 (3)	0.018 (2)	0.005 (2)	0.0015 (19)	0.001 (2)
C31	0.010 (2)	0.017 (2)	0.019 (2)	0.0027 (19)	0.0011 (17)	−0.0055 (19)
C32	0.018 (3)	0.030 (3)	0.039 (3)	0.005 (2)	0.006 (2)	0.011 (2)
C33	0.014 (3)	0.041 (3)	0.038 (3)	0.009 (2)	−0.002 (2)	0.011 (3)
C34	0.012 (3)	0.036 (3)	0.039 (3)	0.002 (2)	0.000 (2)	−0.006 (3)
C35	0.017 (3)	0.021 (3)	0.041 (3)	−0.002 (2)	0.002 (2)	−0.001 (2)
C36	0.013 (3)	0.020 (3)	0.027 (3)	0.000 (2)	0.0036 (19)	0.001 (2)
C41	0.009 (2)	0.017 (2)	0.020 (2)	0.0005 (19)	−0.0001 (17)	0.0020 (19)
C42	0.016 (3)	0.015 (2)	0.021 (2)	0.0012 (19)	0.0016 (18)	−0.0006 (19)
C43	0.024 (3)	0.022 (3)	0.024 (3)	0.004 (2)	0.004 (2)	0.004 (2)
C44	0.015 (3)	0.024 (3)	0.028 (3)	0.003 (2)	0.003 (2)	0.010 (2)
C45	0.018 (3)	0.018 (3)	0.032 (3)	0.004 (2)	0.007 (2)	0.003 (2)
C46	0.017 (3)	0.019 (3)	0.022 (2)	0.001 (2)	0.0033 (19)	0.002 (2)
C51	0.014 (2)	0.017 (2)	0.018 (2)	−0.0003 (19)	0.0034 (18)	0.0011 (19)
C52	0.017 (3)	0.014 (2)	0.020 (2)	0.0024 (19)	0.0056 (18)	0.0049 (19)
C53	0.022 (3)	0.019 (3)	0.016 (2)	0.001 (2)	0.0003 (19)	0.0002 (19)
C54	0.019 (3)	0.030 (3)	0.015 (2)	0.006 (2)	−0.0024 (18)	0.007 (2)
C55	0.019 (3)	0.020 (3)	0.028 (3)	0.006 (2)	0.000 (2)	0.008 (2)
C56	0.016 (3)	0.015 (2)	0.026 (3)	0.0032 (19)	0.0032 (19)	0.000 (2)
C61	0.016 (3)	0.014 (2)	0.020 (2)	0.0015 (19)	0.0030 (18)	−0.0011 (18)
C62	0.018 (3)	0.020 (3)	0.022 (3)	−0.001 (2)	0.0010 (19)	0.002 (2)
C63	0.019 (3)	0.019 (3)	0.036 (3)	−0.003 (2)	0.004 (2)	0.001 (2)
C64	0.033 (3)	0.023 (3)	0.028 (3)	0.002 (2)	0.013 (2)	0.009 (2)
C65	0.039 (3)	0.023 (3)	0.020 (3)	0.006 (2)	0.004 (2)	0.004 (2)
C66	0.020 (3)	0.019 (3)	0.026 (3)	0.002 (2)	0.000 (2)	−0.001 (2)
C71	0.013 (2)	0.017 (2)	0.010 (2)	0.0044 (19)	0.0055 (16)	0.0037 (17)
C72	0.013 (2)	0.019 (3)	0.027 (3)	0.002 (2)	0.0030 (19)	−0.002 (2)
C73	0.021 (3)	0.018 (3)	0.032 (3)	0.004 (2)	0.005 (2)	−0.001 (2)
C74	0.014 (3)	0.027 (3)	0.032 (3)	0.009 (2)	0.007 (2)	0.002 (2)
C75	0.012 (3)	0.031 (3)	0.024 (3)	0.000 (2)	0.0022 (19)	−0.001 (2)
C76	0.016 (3)	0.017 (2)	0.015 (2)	0.0004 (19)	0.0009 (18)	0.0052 (18)
C81	0.012 (2)	0.018 (2)	0.014 (2)	0.0036 (19)	0.0048 (17)	−0.0008 (18)
C82	0.021 (3)	0.019 (3)	0.021 (3)	0.002 (2)	0.0070 (19)	0.001 (2)
C83	0.020 (3)	0.029 (3)	0.020 (3)	0.001 (2)	0.002 (2)	−0.001 (2)
C84	0.022 (3)	0.033 (3)	0.018 (3)	0.009 (2)	0.001 (2)	0.004 (2)
C85	0.032 (3)	0.026 (3)	0.027 (3)	0.006 (2)	0.000 (2)	0.006 (2)
C86	0.025 (3)	0.022 (3)	0.020 (2)	0.003 (2)	−0.002 (2)	0.001 (2)
C91	0.059 (5)	0.014 (3)	0.053 (4)	0.002 (3)	−0.027 (3)	−0.003 (3)
C92	0.179 (13)	0.052 (5)	0.050 (5)	−0.014 (7)	−0.022 (6)	−0.007 (4)
C93	0.046 (5)	0.039 (4)	0.174 (9)	0.002 (4)	−0.038 (6)	0.031 (5)

Geometric parameters (Å, º) top

Au1—P1	2.3061 (12)	C42—H42	0.9500
Au1—P3	2.3102 (12)	C43—C44	1.389 (7)
Au1—Au2	2.9743 (2)	C43—H43	0.9500
Au2—P2	2.3082 (12)	C44—C45	1.393 (7)
Au2—P4	2.3130 (12)	C44—H44	0.9500
P1—C11	1.808 (5)	C45—C46	1.374 (7)
P1—C21	1.814 (4)	C45—H45	0.9500
P1—C1	1.826 (5)	C46—H46	0.9500
P2—C41	1.807 (5)	C51—C56	1.394 (7)
P2—C31	1.811 (5)	C51—C52	1.398 (7)
P2—C1	1.827 (5)	C52—C53	1.386 (7)
P3—C51	1.814 (5)	C52—H52	0.9500
P3—C61	1.825 (5)	C53—C54	1.383 (7)
P3—C2	1.835 (5)	C53—H53	0.9500
P4—C71	1.811 (5)	C54—C55	1.392 (7)
P4—C81	1.821 (5)	C54—H54	0.9500
P4—C2	1.828 (5)	C55—C56	1.386 (7)
O1—C91	1.205 (7)	C55—H55	0.9500
O1W—H1W	0.840 (10)	C56—H56	0.9500
O1W—H2W	0.841 (10)	C61—C66	1.388 (7)
C1—H1A	0.9900	C61—C62	1.392 (7)
C1—H1B	0.9900	C62—C63	1.372 (7)
C2—H2A	0.9899	C62—H62	0.9500
C2—H2B	0.9901	C63—C64	1.393 (8)
C11—C12	1.396 (6)	C63—H63	0.9500
C11—C16	1.396 (7)	C64—C65	1.366 (8)
C12—C13	1.383 (7)	C64—H64	0.9500
C12—H12	0.9500	C65—C66	1.402 (7)
C13—C14	1.379 (8)	C65—H65	0.9500
C13—H13	0.9500	C66—H66	0.9500
C14—C15	1.396 (8)	C71—C72	1.395 (7)
C14—H14	0.9500	C71—C76	1.411 (7)
C15—C16	1.381 (7)	C72—C73	1.391 (7)
C15—H15	0.9500	C72—H72	0.9500
C16—H16	0.9500	C73—C74	1.380 (7)
C21—C22	1.370 (7)	C73—H73	0.9500
C21—C26	1.406 (7)	C74—C75	1.391 (7)
C22—C23	1.391 (7)	C74—H74	0.9500
C22—H22	0.9500	C75—C76	1.381 (7)
C23—C24	1.375 (8)	C75—H75	0.9500
C23—H23	0.9500	C76—H76	0.9500
C24—C25	1.388 (8)	C81—C82	1.393 (7)
C24—H24	0.9500	C81—C86	1.393 (7)
C25—C26	1.381 (7)	C82—C83	1.390 (7)
C25—H25	0.9500	C82—H82	0.9500
C26—H26	0.9500	C83—C84	1.391 (7)
C31—C32	1.389 (7)	C83—H83	0.9500
C31—C36	1.393 (7)	C84—C85	1.366 (7)
C32—C33	1.376 (7)	C84—H84	0.9500
C32—H32	0.9500	C85—C86	1.393 (7)
C33—C34	1.396 (8)	C85—H85	0.9500
C33—H33	0.9500	C86—H86	0.9500
C34—C35	1.380 (8)	C91—C92	1.475 (11)
C34—H34	0.9500	C91—C93	1.488 (12)
C35—C36	1.387 (7)	C92—H92A	0.9800
C35—H35	0.9500	C92—H92B	0.9800
C36—H36	0.9500	C92—H92C	0.9800
C41—C42	1.393 (6)	C93—H93A	0.9800
C41—C46	1.406 (7)	C93—H93B	0.9800
C42—C43	1.374 (7)	C93—H93C	0.9800

P1—Au1—P3	173.24 (4)	C43—C42—H42	119.6
P1—Au1—Au2	91.96 (3)	C41—C42—H42	119.6
P3—Au1—Au2	91.83 (3)	C42—C43—C44	120.3 (5)
P2—Au2—P4	170.04 (4)	C42—C43—H43	119.8
P2—Au2—Au1	90.59 (3)	C44—C43—H43	119.8
P4—Au2—Au1	90.86 (3)	C43—C44—C45	119.3 (5)
C11—P1—C21	103.6 (2)	C43—C44—H44	120.4
C11—P1—C1	107.3 (2)	C45—C44—H44	120.4
C21—P1—C1	103.1 (2)	C46—C45—C44	120.6 (5)
C11—P1—Au1	115.57 (15)	C46—C45—H45	119.7
C21—P1—Au1	114.70 (15)	C44—C45—H45	119.7
C1—P1—Au1	111.43 (16)	C45—C46—C41	120.2 (4)
C41—P2—C31	106.7 (2)	C45—C46—H46	119.9
C41—P2—C1	107.8 (2)	C41—C46—H46	119.9
C31—P2—C1	101.9 (2)	C56—C51—C52	119.4 (4)
C41—P2—Au2	112.26 (16)	C56—C51—P3	118.4 (4)
C31—P2—Au2	116.58 (15)	C52—C51—P3	122.1 (4)
C1—P2—Au2	110.82 (16)	C53—C52—C51	120.2 (4)
C51—P3—C61	107.0 (2)	C53—C52—H52	120.2
C51—P3—C2	109.0 (2)	C51—C52—H52	119.6
C61—P3—C2	102.6 (2)	C54—C53—C52	120.2 (4)
C51—P3—Au1	113.79 (16)	C54—C53—H53	119.9
C61—P3—Au1	112.42 (15)	C52—C53—H53	119.9
C2—P3—Au1	111.33 (16)	C53—C54—C55	119.8 (4)
C71—P4—C81	106.8 (2)	C53—C54—H54	120.1
C71—P4—C2	104.0 (2)	C55—C54—H54	120.1
C81—P4—C2	106.6 (2)	C56—C55—C54	120.4 (5)
C71—P4—Au2	113.82 (16)	C56—C55—H55	119.8
C81—P4—Au2	112.80 (16)	C54—C55—H55	119.8
C2—P4—Au2	112.24 (16)	C55—C56—C51	119.9 (5)
H1W—O1W—H2W	107 (5)	C55—C56—H56	120.0
P1—C1—P2	115.1 (3)	C51—C56—H56	120.0
P1—C1—H1A	108.6	C66—C61—C62	119.3 (4)
P2—C1—H1A	108.6	C66—C61—P3	117.1 (4)
P1—C1—H1B	108.4	C62—C61—P3	123.5 (4)
P2—C1—H1B	108.4	C63—C62—C61	120.8 (5)
H1A—C1—H1B	107.5	C63—C62—H62	119.6
P4—C2—P3	114.6 (3)	C61—C62—H62	119.6
P4—C2—H2A	108.6	C62—C63—C64	119.9 (5)
P3—C2—H2A	108.5	C62—C63—H63	120.0
P4—C2—H2B	108.7	C64—C63—H63	120.0
P3—C2—H2B	108.6	C65—C64—C63	120.0 (5)
H2A—C2—H2B	107.6	C65—C64—H64	120.0
C12—C11—C16	118.8 (4)	C63—C64—H64	120.0
C12—C11—P1	120.8 (4)	C64—C65—C66	120.5 (5)
C16—C11—P1	120.3 (4)	C64—C65—H65	119.7
C13—C12—C11	120.3 (5)	C66—C65—H65	119.7
C13—C12—H12	119.9	C61—C66—C65	119.5 (5)
C11—C12—H12	119.9	C61—C66—H66	120.3
C14—C13—C12	120.3 (5)	C65—C66—H66	120.3
C14—C13—H13	119.9	C72—C71—C76	118.9 (4)
C12—C13—H13	119.9	C72—C71—P4	123.3 (4)
C13—C14—C15	120.4 (5)	C76—C71—P4	117.8 (4)
C13—C14—H14	119.8	C73—C72—C71	119.8 (5)
C15—C14—H14	119.8	C73—C72—H72	120.1
C16—C15—C14	119.2 (5)	C71—C72—H72	120.1
C16—C15—H15	120.4	C74—C73—C72	121.0 (5)
C14—C15—H15	120.4	C74—C73—H73	119.5
C15—C16—C11	121.1 (5)	C72—C73—H73	119.5
C15—C16—H16	119.5	C73—C74—C75	119.7 (5)
C11—C16—H16	119.5	C73—C74—H74	120.2
C22—C21—C26	119.7 (4)	C75—C74—H74	120.2
C22—C21—P1	123.6 (4)	C76—C75—C74	120.2 (5)
C26—C21—P1	116.7 (3)	C76—C75—H75	119.9
C21—C22—C23	119.8 (5)	C74—C75—H75	119.9
C21—C22—H22	120.1	C75—C76—C71	120.4 (5)
C23—C22—H22	120.1	C75—C76—H76	119.8
C24—C23—C22	120.9 (5)	C71—C76—H76	119.8
C24—C23—H23	119.5	C82—C81—C86	119.4 (4)
C22—C23—H23	119.5	C82—C81—P4	122.2 (4)
C23—C24—C25	119.5 (5)	C86—C81—P4	118.4 (4)
C23—C24—H24	120.3	C83—C82—C81	120.6 (5)
C25—C24—H24	120.3	C83—C82—H82	119.7
C26—C25—C24	120.2 (5)	C81—C82—H82	119.7
C26—C25—H25	119.9	C82—C83—C84	119.3 (5)
C24—C25—H25	119.9	C82—C83—H83	120.3
C25—C26—C21	119.9 (5)	C84—C83—H83	120.3
C25—C26—H26	120.1	C85—C84—C83	120.3 (5)
C21—C26—H26	120.1	C85—C84—H84	119.8
C32—C31—C36	120.0 (5)	C83—C84—H84	119.8
C32—C31—P2	118.2 (4)	C84—C85—C86	121.0 (5)
C36—C31—P2	121.8 (4)	C84—C85—H85	119.5
C33—C32—C31	120.2 (5)	C86—C85—H85	119.5
C33—C32—H32	119.8	C85—C86—C81	119.4 (5)
C31—C32—H32	120.0	C85—C86—H86	120.3
C32—C33—C34	120.5 (5)	C81—C86—H86	120.3
C32—C33—H33	119.8	O1—C91—C92	121.4 (8)
C34—C33—H33	119.8	O1—C91—C93	120.2 (8)
C35—C34—C33	118.9 (5)	C92—C91—C93	118.3 (7)
C35—C34—H34	120.6	C91—C92—H92A	109.5
C33—C34—H34	120.6	C91—C92—H92B	109.5
C34—C35—C36	121.4 (5)	H92A—C92—H92B	109.5
C34—C35—H35	119.3	C91—C92—H92C	109.5
C36—C35—H35	119.3	H92A—C92—H92C	109.5
C35—C36—C31	119.0 (5)	H92B—C92—H92C	109.5
C35—C36—H36	120.5	C91—C93—H93A	109.5
C31—C36—H36	120.5	C91—C93—H93B	109.5
C42—C41—C46	118.7 (4)	H93A—C93—H93B	109.5
C42—C41—P2	118.5 (4)	C91—C93—H93C	109.5
C46—C41—P2	122.8 (4)	H93A—C93—H93C	109.5
C43—C42—C41	120.8 (4)	H93B—C93—H93C	109.5

C11—P1—C1—P2	80.8 (3)	C41—C42—C43—C44	1.9 (8)
C21—P1—C1—P2	−170.2 (3)	C42—C43—C44—C45	−3.3 (8)
Au1—P1—C1—P2	−46.6 (3)	C43—C44—C45—C46	1.6 (8)
C41—P2—C1—P1	−71.9 (3)	C44—C45—C46—C41	1.5 (8)
C31—P2—C1—P1	176.0 (2)	C42—C41—C46—C45	−2.9 (7)
Au2—P2—C1—P1	51.3 (3)	P2—C41—C46—C45	174.6 (4)
C71—P4—C2—P3	−171.5 (2)	C61—P3—C51—C56	−113.0 (4)
C81—P4—C2—P3	75.9 (3)	C2—P3—C51—C56	136.7 (4)
Au2—P4—C2—P3	−48.1 (3)	Au1—P3—C51—C56	11.8 (4)
C51—P3—C2—P4	−78.5 (3)	C61—P3—C51—C52	64.5 (4)
C61—P3—C2—P4	168.3 (3)	C2—P3—C51—C52	−45.8 (5)
Au1—P3—C2—P4	47.8 (3)	Au1—P3—C51—C52	−170.7 (3)
C21—P1—C11—C12	−40.5 (4)	C56—C51—C52—C53	1.0 (7)
C1—P1—C11—C12	68.2 (4)	P3—C51—C52—C53	−176.4 (4)
Au1—P1—C11—C12	−166.8 (3)	C51—C52—C53—C54	−1.5 (7)
C21—P1—C11—C16	140.7 (4)	C52—C53—C54—C55	0.8 (8)
C1—P1—C11—C16	−110.6 (4)	C53—C54—C55—C56	0.5 (8)
Au1—P1—C11—C16	14.4 (4)	C54—C55—C56—C51	−1.0 (8)
C16—C11—C12—C13	1.4 (7)	C52—C51—C56—C55	0.2 (7)
P1—C11—C12—C13	−177.4 (4)	P3—C51—C56—C55	177.8 (4)
C11—C12—C13—C14	−0.4 (7)	C51—P3—C61—C66	165.7 (4)
C12—C13—C14—C15	−1.0 (8)	C2—P3—C61—C66	−79.7 (4)
C13—C14—C15—C16	1.3 (8)	Au1—P3—C61—C66	40.0 (4)
C14—C15—C16—C11	−0.2 (8)	C51—P3—C61—C62	−11.5 (5)
C12—C11—C16—C15	−1.1 (7)	C2—P3—C61—C62	103.1 (4)
P1—C11—C16—C15	177.7 (4)	Au1—P3—C61—C62	−137.2 (4)
C11—P1—C21—C22	121.8 (4)	C66—C61—C62—C63	−0.3 (7)
C1—P1—C21—C22	10.0 (5)	P3—C61—C62—C63	176.8 (4)
Au1—P1—C21—C22	−111.3 (4)	C61—C62—C63—C64	0.0 (8)
C11—P1—C21—C26	−57.9 (4)	C62—C63—C64—C65	0.6 (8)
C1—P1—C21—C26	−169.7 (4)	C63—C64—C65—C66	−0.8 (8)
Au1—P1—C21—C26	69.0 (4)	C62—C61—C66—C65	0.1 (7)
C26—C21—C22—C23	−0.1 (7)	P3—C61—C66—C65	−177.2 (4)
P1—C21—C22—C23	−179.8 (4)	C64—C65—C66—C61	0.4 (8)
C21—C22—C23—C24	0.0 (8)	C81—P4—C71—C72	72.3 (4)
C22—C23—C24—C25	−0.1 (9)	C2—P4—C71—C72	−40.1 (4)
C23—C24—C25—C26	0.4 (8)	Au2—P4—C71—C72	−162.6 (3)
C24—C25—C26—C21	−0.4 (8)	C81—P4—C71—C76	−105.6 (4)
C22—C21—C26—C25	0.3 (7)	C2—P4—C71—C76	142.0 (3)
P1—C21—C26—C25	180.0 (4)	Au2—P4—C71—C76	19.6 (4)
C41—P2—C31—C32	−178.9 (4)	C76—C71—C72—C73	1.0 (7)
C1—P2—C31—C32	−66.0 (4)	P4—C71—C72—C73	−176.8 (4)
Au2—P2—C31—C32	54.7 (4)	C71—C72—C73—C74	−1.1 (7)
C41—P2—C31—C36	3.4 (4)	C72—C73—C74—C75	0.4 (8)
C1—P2—C31—C36	116.3 (4)	C73—C74—C75—C76	0.3 (8)
Au2—P2—C31—C36	−122.9 (4)	C74—C75—C76—C71	−0.4 (7)
C36—C31—C32—C33	0.7 (8)	C72—C71—C76—C75	−0.3 (7)
P2—C31—C32—C33	−177.0 (4)	P4—C71—C76—C75	177.7 (4)
C31—C32—C33—C34	0.6 (8)	C71—P4—C81—C82	−64.7 (4)
C32—C33—C34—C35	−1.4 (8)	C2—P4—C81—C82	45.9 (4)
C33—C34—C35—C36	0.9 (8)	Au2—P4—C81—C82	169.5 (3)
C34—C35—C36—C31	0.3 (8)	C71—P4—C81—C86	114.4 (4)
C32—C31—C36—C35	−1.1 (7)	C2—P4—C81—C86	−134.9 (4)
P2—C31—C36—C35	176.5 (4)	Au2—P4—C81—C86	−11.3 (4)
C31—P2—C41—C42	−101.7 (4)	C86—C81—C82—C83	1.5 (7)
C1—P2—C41—C42	149.5 (4)	P4—C81—C82—C83	−179.3 (4)
Au2—P2—C41—C42	27.2 (4)	C81—C82—C83—C84	−1.4 (7)
C31—P2—C41—C46	80.8 (4)	C82—C83—C84—C85	0.6 (8)
C1—P2—C41—C46	−28.0 (5)	C83—C84—C85—C86	−0.1 (8)
Au2—P2—C41—C46	−150.3 (4)	C84—C85—C86—C81	0.2 (8)
C46—C41—C42—C43	1.2 (7)	C82—C81—C86—C85	−1.0 (7)
P2—C41—C42—C43	−176.4 (4)	P4—C81—C86—C85	179.9 (4)

Hydrogen-bond geometry (Å, º) top

Cg1–Cg3 are the ring centroids of the C11–C16, C71–C76 and C51–C56 benzene rings, respectively.

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W···Cl2	0.84 (2)	2.39 (2)	3.217 (5)	168 (6)
O1W—H2W···Cl2ⁱ	0.84 (3)	2.37 (3)	3.200 (5)	173 (3)
C1—H1B···O1ⁱⁱ	0.99	2.35	3.310 (7)	164
C2—H2B···Cl2ⁱⁱⁱ	0.99	2.51	3.487 (5)	168
C12—H12···O1ⁱⁱ	0.95	2.57	3.249 (7)	129
C22—H22···Cl1ⁱⁱ	0.95	2.74	3.580 (6)	148
C44—H44···Cl2^iv	0.95	2.73	3.424 (5)	130
C52—H52···Cl2ⁱⁱⁱ	0.95	2.68	3.616 (5)	169
C82—H82···Cl2ⁱⁱⁱ	0.95	2.81	3.723 (5)	161
C34—H34···Cg1^v	0.95	2.82	3.542 (6)	133
C43—H43···Cg2^vi	0.95	2.74	3.574 (5)	147
C75—H75···Cg3^v	0.95	2.83	3.619 (5)	142

Symmetry codes: (i) −x+1, −y+1, −z; (ii) −x, −y, −z+1; (iii) −x+1, −y+1, −z+1; (iv) −x+1, −y, −z+1; (v) x−1, y, z; (vi) −x, −y, −z+2.

Summary of [Au₂(Ph₂PCH₂PPh₂)]²⁺ dication structures top

Anion	solvent	symmetry	Au···Au	Au—P	P—Au—P	CCDC REFCODE^a	Reference
Cl^-	Me₂C═O	1	2.962 (1)	2.327 (3), 2.288 (3)	155.9 (1)	PPEAUC	Schmidbaur et al. (1977)
Cl^-	MeCN	1	2.9941 (8)	2.333 (3), 2.299 (3)	164.90 (9)	LEKGAJ	Liou et al. (1994)
Cl^-	Me₂C═O, H₂O	1	2.9743 (2)	2.3061 (12), 2.3102 (12); 2.3082 (12), 2.3130 (12)	173.24 (4); 170.04 (4)	–	this work
BH₄^-	–	1	2.931 (1)	2.311 (3), 2.310 (3)	177.28 (12)	JAMKAJ	Porter et al. (1989)
ClO₄^-	–	1	2.9258 (10)	2.3118 (15), 2.3139 (15)	177.15 (5)	NEQNIH	Cao et al. (2006)
PF₆^-	CH₂Cl₂	2	2.9792 (10)	2.314 (3), 2.318 (3)	177.85 (13)	MUVVEE	Wu et al. (2003)
H₃BCN^-	CH₂Cl₂	1	2.982 (3)	2.311 (6), 2.329 (6)	175.2 (2)	SAVRAI	Khan et al. (1989)

Note: (a) Groom & Allen (2014).

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