Crystallography Open Database

Information card for entry 8000197

Preview

Coordinates	8000197.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C144 H162 Ag6.66 Au18.34 S18
Calculated formula	C144 H162 Ag6.658 Au18.342 S18
Title of publication	X-ray Crystal Structure and Theoretical Analysis of Au25‒xAgx(SCH2CH2Ph)18‒Alloy
Authors of publication	Kumara, Chanaka; Aikens, Christine M.; Dass, Amala
Journal of publication	The Journal of Physical Chemistry Letters
Year of publication	2014
Journal volume	5
Journal issue	3
Pages of publication	461
a	16.191 ± 0.007 Å
b	17.244 ± 0.007 Å
c	18.613 ± 0.007 Å
α	105.871 ± 0.012°
β	106.252 ± 0.013°
γ	90.74 ± 0.02°
Cell volume	4776 ± 3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100.01 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.072
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0934
Weighted residual factors for all reflections included in the refinement	0.1065
Goodness-of-fit parameter for all reflections included in the refinement	0.964
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
211175 (current)	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8000197.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8000197.cif
104357	2014-03-10	cif/ Adding structures of 8000197 via cif-deposit CGI script.	8000197.cif