Aqua­bis(triphenyl­phosphine-κP)copper(I) tetra­fluoridoborate

Yanfeng Dai; Yi Zhang; Jianwen Tian; Zhen Liu

doi:10.1107/S1600536809029559

. 2009 Jul 29;65(Pt 8):m1001. doi: 10.1107/S1600536809029559

Aquabis(triphenylphosphine-κP)copper(I) tetrafluoridoborate

Yanfeng Dai ^a,^*, Yi Zhang ^a, Jianwen Tian ^a, Zhen Liu ^a

PMCID: PMC2977191 PMID: 21583302

Abstract

In the title compound, [Cu(C₁₈H₁₅P)₂(H₂O)]BF₄, the Cu^I atom is coordinated by two P atoms from triphenylphosphine ligands and one water molecule in a distorted trigonal geometry. In the BF₄ ⁻ anion, three F atoms are disordered over two sites around the B—F bond, the site-occupancy ratio being 0.67 (6):0.33 (6). The Cu⋯F distance of 2.602 (5) Å between the Cu atom and the ordered F atom may suggest a weak but genuine interaction. O—H⋯F and weak C—H⋯F hydrogen bonding is present in the crystal structure.

Related literature

For the applications of Cu^I complexes, see: Kirchhoff et al. (1985 ▶); Zhang et al. (2004 ▶); Moudam et al. (2007 ▶). For the tetrahedral coordination geometry of Cu^I complexes, see: Engelhardt et al. (1985 ▶); Barron et al. (1987 ▶). For the weak Cu⋯F interaction, see: Mao et al. (2003 ▶); Fu et al. (2004 ▶). For Cu—P and Cu—O bond distances, see: Meng et al. (2006 ▶).

Experimental

Crystal data

[Cu(C₁₈H₁₅P)₂(H₂O)]BF₄
M _r = 692.91
Monoclinic,
a = 13.9737 (14) Å
b = 12.4258 (11) Å
c = 19.4276 (18) Å
β = 94.521 (1)°
V = 3362.8 (5) Å³
Z = 4
Mo Kα radiation
μ = 0.79 mm⁻¹
T = 298 K
0.48 × 0.19 × 0.16 mm

Data collection

Bruker SMART APEXII area-detector diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T _min = 0.702, T _max = 0.883
17192 measured reflections
5914 independent reflections
3008 reflections with I > 2σ(I)
R _int = 0.078

Refinement

R[F ² > 2σ(F ²)] = 0.061
wR(F ²) = 0.202
S = 1.04
5914 reflections
434 parameters
1 restraint
H-atom parameters constrained
Δρ_max = 0.93 e Å⁻³
Δρ_min = −0.36 e Å⁻³

Data collection: APEX2 (Bruker, 2008 ▶); cell refinement: SAINT (Bruker, 2008 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Supplementary Material

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536809029559/xu2555sup1.cif

e-65-m1001-sup1.cif^{(28.2KB, cif)}

Structure factors: contains datablocks I. DOI: 10.1107/S1600536809029559/xu2555Isup2.hkl

e-65-m1001-Isup2.hkl^{(289.5KB, hkl)}

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

Table 1. Selected bond lengths (Å).

Cu1—O1	2.105 (5)
Cu1—P1	2.2318 (18)
Cu1—P2	2.2478 (18)

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Table 2. Hydrogen-bond geometry (Å, °).

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1—H1C⋯F2	0.85	1.87	2.71 (3)	171
O1—H1D⋯F3ⁱ	0.85	1.98	2.82 (3)	171
C28—H28⋯F4ⁱⁱ	0.93	2.51	3.25 (3)	137

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Symmetry codes: (i) Inline graphic ; (ii) .

supplementary crystallographic information

Comment

Copper(I) complexes with phosphine ligand have attracted much attention because of their rich photophysical properties and potential applications in organic light-emitting diodes (OLEDs) (Kirchhoff et al., 1985; Zhang et al., 2004; Moudam et al., 2007). These complexes usually adopt tetrahedron coordination geometry (Engelhardt et al., 1985; Barron et al., 1987), three-coordinated copper(I) complexes with phosphine ligands is relatively little known. We reported here the title three-coordinated copper(I) complex.

The molecular structure is depicted in Fig. 1. The copper(I) atom is three-coordinated in distorted trigonal geometry (Table 1) by two P atoms from two triphenylphosphine ligands and one water molecule. The Cu1—P and Cu1—O bond distances are comparable to those found in related complexes (Engelhardt et al., 1985; Barron et al., 1987; Meng et al., 2006). The coordination angles around the Cu1 atom are ranging from 104.80 (16)° to 133.89 (7)°. In the BF₄ anion three F atoms are disordered over two sites around the B1—F1 bond. The Cu1···F1 distance of 2.602 (5) Å between the Cu1 atom and the ordered F1 atom may suggests a weak but genuine interaction, similar to the situation found in the related structures (Fu et al., 2004); Mao et al., 2003).

The O—H···F and weak C—H···F hydrogen bonding is present in the crystal structure (Table 2).

Experimental

[Cu(CH₃CN)₄]BF₄ (0.031 g, 0.1 mmol) was added to a solution of triphenylphosphine (0.052 g, 0.2 mmol) in 30 ml dichloromethane with small amount of water under nitrogen atmosphere. The mixture was stirred at room temperature for 2 h to obtain the yellow solution. Crystallization by slow diffusion of diethyl ether into the dichloromethane solution yielded yellow crystals suitable for X-ray diffraction (yield: 47%). Analysis calculated for [Cu(H₂O)(C₁₈H₁₅P)₂].(BF₄): C 62.40, H 4.66%; Found: C 62.08, H 4.93%.