Crystallography Open Database

Information card for entry 4348902

Preview

Coordinates	4348902.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H50 Cu8 I8 N10 S2
Calculated formula	C42 H44 Cu8 I8 N10 S2
SMILES	[Cu]1234[Cu]5([I]1)([N]#CC)[I]2[Cu]12[I]5[Cu]567[Cu]8([I]15)([S](CCc1[n]2[n]4n(Cc2[n]3c3ccccc3cc2)c1)C1CCCC1)[I]6[Cu]12[I]8[Cu]34([N]#CC)[Cu]5([I]13)([I]4)[n]1c3ccccc3ccc1Cn1[n]5[n]2c(c1)CC[S]7C1CCCC1
Title of publication	Assembly of photoluminescent [CunIn] (n = 4, 6 and 8) clusters by clickable hybrid [N,S] ligands
Authors of publication	Bai, Shi-Qiang; Jiang, Lu; Tan, Ai Lin; Yeo, Sing Chen; Young, David James; Andy Hor, T. S.
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2015
Journal volume	2
Journal issue	11
Pages of publication	1011
a	9.3044 ± 0.0006 Å
b	12.4409 ± 0.0008 Å
c	26.2206 ± 0.0016 Å
α	103.477 ± 0.001°
β	95.743 ± 0.002°
γ	96.496 ± 0.001°
Cell volume	2907.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0651
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.146
Weighted residual factors for all reflections included in the refinement	0.153
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
233478 (current)	2019-11-23	cif/ Adding structures of 4348899, 4348900, 4348901, 4348902 via cif-deposit CGI script.	4348902.cif