Crystallography Open Database

Information card for entry 1553985

Preview

Coordinates	1553985.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C102 H92 Au8 Cl6 P8 S2
Calculated formula	C102 H92 Au8 Cl6 P8 S2
SMILES	c1(ccccc1)[P]1(c2ccccc2)[Au]2345[S]6[Au]78[P](C[P](c9ccccc9)(c9ccccc9)[Au]9%1027[S]2[Au]5([P](C1)(c1ccccc1)c1ccccc1)[Au]12[P](c2ccccc2)(c2ccccc2)C[P]([Au]391[Au]14%10[P](C[P]([Au]681)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.[Cl-].C(Cl)Cl.[Cl-]
Title of publication	Diphosphine-protected ultrasmall gold nanoclusters: opened icosahedral Au<sub>13</sub> and heart-shaped Au<sub>8</sub> clusters.
Authors of publication	Zhang, Shan-Shan; Feng, Lei; Senanayake, Ravithree D.; Aikens, Christine M.; Wang, Xing-Po; Zhao, Quan-Qin; Tung, Chen-Ho; Sun, Di
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	5
Pages of publication	1251 - 1258
a	30.1665 ± 0.0011 Å
b	27.3016 ± 0.001 Å
c	29.212 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	24058.8 ± 1.4 Å³
Cell temperature	243.01 ± 0.1 K
Ambient diffraction temperature	243.01 ± 0.1 K
Number of distinct elements	6
Space group number	68
Hermann-Mauguin space group symbol	C c c a :2
Hall space group symbol	-C 2a 2ac
Residual factor for all reflections	0.0601
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0837
Weighted residual factors for all reflections included in the refinement	0.0911
Goodness-of-fit parameter for all reflections included in the refinement	0.975
Diffraction radiation probe	x-ray
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
236261 (current)	2019-11-24	cif/ Adding structures of 1553981, 1553982, 1553983, 1553984, 1553985 via cif-deposit CGI script.	1553985.cif