Crystallography Open Database

Information card for entry 1557562

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Structure parameters

Formula	C73 H76 Ag3 Cl2 Cu2 P S6
Calculated formula	C73 H76 Ag3 Cl2 Cu2 P S6
SMILES	[Ag]1[S](c2c(cc(cc2)C)C)[Cu]2[S]([Ag][S](c3c(cc(cc3)C)C)[Cu]([S](c3c(cc(cc3)C)C)[Ag][S]2c2c(cc(cc2)C)C)[S]1c1c(cc(cc1)C)C)c1c(cc(cc1)C)C.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl
Title of publication	A small bimetallic Ag<sub>3</sub>Cu<sub>2</sub> nanocluster with dual emissions within and against Kasha's rule.
Authors of publication	Anumula, Rajini; Xiao, Pin; Cui, Chaonan; Wu, Haiming; Cui, Ganglong; Fang, Wei-Hai; Luo, Zhixun; Yao, Jiannian
Journal of publication	Nanoscale
Year of publication	2020
Journal volume	12
Journal issue	14
Pages of publication	7864 - 7869
a	14.5564 ± 0.0011 Å
b	33.71 ± 0.003 Å
c	14.6416 ± 0.0011 Å
α	90°
β	94.219 ± 0.001°
γ	90°
Cell volume	7165.1 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0529
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.1095
Weighted residual factors for all reflections included in the refinement	0.1117
Goodness-of-fit parameter for all reflections included in the refinement	1.134
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1557562.cif
251677	2020-05-05	cif/ Updating files of 1557562 Original log message: Adding full bibliography for 1557562.cif.	1557562.cif
249219	2020-03-10	cif/ Adding structures of 1557562 via cif-deposit CGI script.	1557562.cif