Crystallography Open Database

Information card for entry 1557165

Preview

Coordinates	1557165.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C100 H102 Au4 P2 Ru2 S8
Calculated formula	C100 H102 Au4 P2 Ru2 S8
SMILES	[Au]([S](CCc1ccccc1)[Ru]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([S]([Au]1)CCc2ccccc2)([S]([Au]2)CCc3ccccc3)[S]([Au]3)CCc4ccccc4)[S](CCc4ccccc4)[Ru]([P](c4ccccc4)(c4ccccc4)c4ccccc4)([S]1CCc1ccccc1)([S]3CCc1ccccc1)[S]2CCc1ccccc1
Title of publication	Excitonic Au4Ru2(PPh3)2(SC2H4Ph)8 cluster for light-driven dinitrogen fixation
Authors of publication	Sun, Yongnan; Pei, Wei; Xie, Mingcai; Xu, Shun; Zhou, Si; Zhao, Jijun; Xiao, Kang; Zhu, Yan
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	9
Pages of publication	2440 - 2447
a	13.9904 ± 0.0007 Å
b	14.295 ± 0.0008 Å
c	48.384 ± 0.002 Å
α	90°
β	94.664 ± 0.002°
γ	90°
Cell volume	9644.4 ± 0.8 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0495
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1085
Weighted residual factors for all reflections included in the refinement	0.1112
Goodness-of-fit parameter for all reflections included in the refinement	1.13
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
257373 (current)	2020-10-06	cif/ Updating files of 1557165 Original log message: Adding full bibliography for 1557165.cif.	1557165.cif
250245	2020-04-05	cif/ Updating files of 1557165 Original log message: Adding full bibliography for 1557165.cif.	1557165.cif
247275	2020-01-28	cif/ Adding structures of 1557165 via cif-deposit CGI script.	1557165.cif