Crystallography Open Database

Information card for entry 7117075

Preview

Coordinates	7117075.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H42 Cu3 I6 N3
Calculated formula	C21 H45 Cu3 I6 N3
Title of publication	An organic-ligand-free thermochromic luminescent cuprous iodide trinuclear cluster: evidence for cluster centered emission and configuration distortion with temperature
Authors of publication	Shi-Li Li; Fu-Qiang Zhang; Xian-Ming Zhang
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	8062
a	8.5342 ± 0.0004 Å
b	31.3102 ± 0.0012 Å
c	13.3245 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3560.4 ± 0.3 Å³
Cell temperature	152 ± 20 K
Ambient diffraction temperature	152 ± 20 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 2 21 21
Hall space group symbol	P 2bc 2
Residual factor for all reflections	0.0367
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0686
Weighted residual factors for all reflections included in the refinement	0.0706
Goodness-of-fit parameter for all reflections included in the refinement	1.108
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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