catena-Poly[[(1,10-phenanthroline-κ2 N,N′)copper(I)]-μ-thiocyanato-κ2 N:S-[(1,10-phenanthroline-κ2 N,N′)copper(I)]-μ-cyanido-κ2 N:C]

Jun Zhao; Wen-Wen Dong; Dong-Sheng Li; Xi-Jun Ke

doi:10.1107/S1600536808037744

. 2008 Nov 20;64(Pt 12):m1577. doi: 10.1107/S1600536808037744

catena-Poly[[(1,10-phenanthroline-κ² N,N′)copper(I)]-μ-thiocyanato-κ² N:S-[(1,10-phenanthroline-κ² N,N′)copper(I)]-μ-cyanido-κ² N:C]

Jun Zhao ^a, Wen-Wen Dong ^a, Dong-Sheng Li ^a,^*, Xi-Jun Ke ^a

PMCID: PMC2959958 PMID: 21581179

Abstract

In the title complex, [Cu₂(CN)(NCS)(C₁₂H₈N₂)₂], which was synthesized under hydrothermal conditions, both Cu^I atoms have a slightly distorted tetrahedral geometry. They are coordinated by two N atoms of one 1,10-phenanthroline ligand, one bridging thiocyanate anion and one bridging cyanide anion. In the crystal structure, infinite helical {Cu–CN–Cu–SCN}_n chains are formed along [ Inline graphic 01].

Related literature

For related literature, see: Cheng et al. (2006 ▶); Greig & Philp (2001 ▶); Luan et al. (2006 ▶); Piguet et al. (1997 ▶).

Experimental

Crystal data

[Cu₂(CN)(NCS)(C₁₂H₈N₂)₂]
M _r = 571.59
Monoclinic,
a = 13.046 (7) Å
b = 13.470 (7) Å
c = 13.538 (7) Å
β = 90.044 (9)°
V = 2379 (2) Å³
Z = 4
Mo Kα radiation
μ = 1.90 mm⁻¹
T = 293 (2) K
0.30 × 0.15 × 0.12 mm

Data collection

Bruker SMART CCD diffractometer
Absorption correction: multi-scan SADABS (Sheldrick, 1996 ▶) T _min = 0.599, T _max = 0.804
15496 measured reflections
4959 independent reflections
3662 reflections with I > 2σ(I)
R _int = 0.081

Refinement

R[F ² > 2σ(F ²)] = 0.061
wR(F ²) = 0.164
S = 1.00
4959 reflections
316 parameters
H-atom parameters constrained
Δρ_max = 0.47 e Å⁻³
Δρ_min = −0.57 e Å⁻³

Data collection: SMART (Bruker, 1997 ▶); cell refinement: SAINT (Bruker, 1997 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL.

Supplementary Material

Crystal structure: contains datablocks I, New_Global_Publ_Block. DOI: 10.1107/S1600536808037744/bt2813sup1.cif

e-64-m1577-sup1.cif^{(24.6KB, cif)}

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808037744/bt2813Isup2.hkl

e-64-m1577-Isup2.hkl^{(242.9KB, hkl)}

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

Acknowledgments

This work was supported financially by the National Natural Science Foundation of China (grant No. 20773104), the Program for New Century Excellent Talents in University (grant No. NCET-06-0891), the Key Project of the Chinese Ministry of Education (grant No. 208143), and the Important Project of Hubei Provincial Education Office (grant No. 09HB81).

supplementary crystallographic information

Comment

Self-assembly processes that lead to helical structures are common throughout biology and chemistry (Luan et al., 2006; Piguet et al., 2005). Protein α-helices and the DNA double helix are well known biological examples which have inspired the work of synthetic chemists aiming to create chemical analogs of these complex structures (Greig et al., 2001). However, there is a little known about meso-helical self-assembling systems within this very active field of helical structure research in supramolecular chemistry (Cheng et al., 2006).

The crystal structure of the title complex contains two 1,10-Phen ligands, one CuSCN and one CuCN co-existing in the asymmetric unit, as illustrated in Fig. 1. The coordianation geometry of the four-coordinated Cu(1) is slightly distorted tetrahedral with two N donors of the chelating 1,10-Phen and another N donor [N(1)] of the CN^- occupying the basal sites and a S donor of SCN^- occupying the vertex site. The Cu(2) also has a slightly distorted tetrahedral geometry and is coordinated by two N atoms of one 1,10-Phen ligand, one bridging thiocyanate anion N atom [N(2)] and one bridging cyanide C atom [C(1)]. It is noteworthy that the Cu(I)atoms are linked by CN^- and SCN^- anions into infinite helical {CuCN-CuSCN}_n chains along a 2₁ screw axis, furthermore, the Cu₂(CN)(SCN) chains run around and cross two parallel axes forming meso-helices as showed in Fig. 2.

Experimental

All chemicals were of reagent grade quality obtained from commercial sources and used without further purification. A mixture of CuSCN (0.60 mmol, 0.07 g), NaCN (1 mmol, 0.05 g),1,10-Phen (0.40 mmol, 0.07 g) and water (10 ml) in a 25 ml Teflon-lined stainless steel reactor was heated from 298 to 453 K in 2 h and maintained at 453 K for 72 h. After the mixture wascooled to 298 K, red crystals of the title compound were obtained (yield 43%).