Home Physical Sciences Crystal structure of 2,2′-((ethane-1,2-diylbis(methylammoniumdiyl))bis(methylene))bis(pyridin-1-ium) diiodido-tris(μ2-iodido-κ2I:I)dicopper(II) chloride dihydrate, C16H30Cu2I6N4O2
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Crystal structure of 2,2′-((ethane-1,2-diylbis(methylammoniumdiyl))bis(methylene))bis(pyridin-1-ium) diiodido-tris(μ2-iodido-κ2I:I)dicopper(II) chloride dihydrate, C16H30Cu2I6N4O2

  • Xianglin Li , Caihua Qin , Liguo Li and Xiuhua Li ORCID logo EMAIL logo
Published/Copyright: October 23, 2025

Abstract

C16H30Cu2I6N4O2, monoclinic, P2/c (no. 13), a = 14.2988(8) Å, b = 7.6125(2) Å, c = 15.9005(8) Å, β = 116.017(7)°, V = 1555.37(15) Å3, Z = 2, Rgt(F) = 0.0328, wRref(F2) = 0.0935, T = 305.05(10) K.

CCDC no.: 2477036

The molecular structure is shown in the figure. Table 1 contains the crystallographic data. The list of the atoms including atomic coordinates and displacement parameters can be found in the cif-file attached to this article.

Table 1:

Data collection and handling.

Crystal: Block, clear yellowish colourless
Size: 0.15 × 0.13 × 0.12 mm
Wavelength: Mo Kα radiation (0.71073 Å)
μ: 7.34 mm−1
Diffractometer, scan mode: XtaLAB Synergy R, ω-scans
θmax, completeness: 25°, >99 %
N(hkl)measured, N(hkl)unique, Rint: 11333, 2739, 0.039
Criterion for Iobs, N(hkl)gt: Iobs > 2 σ(Iobs), 2,346
N(param)refined: 152
Programs: CrysAlis, 1 Shelx, 2 , 3 Olex2 4

1 Source of materials

The CuI powder (0.5 mmol) was added to acetone solution and stirred for 5 min. Subsequently, 0.5 mL of hypophosphorous acid was used to prevent oxidation of iodide ions. Then, 200 μL of hydroiodic acid and 250 μL of N,N′-dimethyl-N,N′-bis(pyridin-2-ylmethyl)ethane-1,2-diamine organic ligand were introduced to form the precursor solution. The resulting mixture was filtered and allowed to evaporate slowly at room temperature. After several days, yellow block crystals were obtained.

2 Experimental details

A suitable single crystal was selected and analyzed using a Rigaku diffractometer. 1 The structure was solved using the SHELXT program and refined with SHELXL within the Olex2 interface. 2 , 3 , 4 Hydrogen atoms were placed in geometrically idealized positions and refined using a riding model.

3 Comment

Organic-inorganic hybrid copper-based halide materials have emerged as promising candidates for applications in light-emitting diodes, photodetectors, and scintillators, owing to their excellent structural tunability and environmental friendliness. 5 In this work, an organic-inorganic hybrid copper(II)-based halide compound is reported. Its organic component is tetraprotonated N,N′-dimethyl-N,N′-bis(pyridin-2-ylmethyl)ethane-1,2-diamine (DMBP), inorganic components is a copper(II)-based cluster, iodide ion and free water molecule. Its asymmetric unit contains half of the protonated DMBP organic ligand, one half of a [Cu2Cl5]3− anion, one half of an iodide ion and one water molecule. The bond lengths of Cu1–I1, Cu1–I2, Cu1–I3 are 2.504, 2.677, 2.568 Å. The distance of Cu⋯Cu is 2.492 Å. All bond distances fall within the normal range reported in the literatures. 6 , 7 , 8 The hydrogen bond (N–H⋯O) interaction as well as N−H⋯I hydrogen bonds exists in this structure.


Corresponding author: Xiuhua Li, School of Biological and Pharmaceutical Engineering, Jilin Agricultural Science and Technology College, 132101 Jilin, China, E-mail:

Funding source: Science and Technology Research Project of the Education Department of Jilin Provincial

Award Identifier / Grant number: JJKH20210402KJ

  1. Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Conflict of interest: The authors declare no conflicts of interest regarding this article.

  3. Research funding: This work was funded by Science and Technology Research Project of the Education Department of Jilin Provincial, No. [JJKH20210402KJ]. The authors would like to express thanks to the responsible editor for the discussion and help to refine the title crystal structure.

References

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Received: 2025-08-12
Accepted: 2025-10-13
Published Online: 2025-10-23
Published in Print: 2025-12-17

© 2025 the author(s), published by De Gruyter, Berlin/Boston

This work is licensed under the Creative Commons Attribution 4.0 International License.

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