Crystallography Open Database

Information card for entry 4120082

4120081 << 4120082 >> 4120083

Preview

Coordinates	4120082.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Au28(SR)20
Formula	C200 H260 Au28 S20
Calculated formula	C160 Au28 S20
SMILES	[Au]12345[Au]6789[Au]%10%11%123[Au]3%13%14([Au]%15%16%17%18[Au]%19%20%213[Au]3%22%232[Au]2%24%251[Au]1%264%22[Au]47[S]([Au]([Au]56%11%20[S]([Au][S]([Au]5[Au]%13%18%19([Au]6([Au]7%11%16([Au]%153([Au]%10%1727[S]([Au]%24S4)c2ccc(cc2)C)([Au]([S]%23c2ccc(cc2)C(C)(C)C)[S]6c2ccc(cc2)C(C)(C)C)[S]([Au][S]([Au]1[S]%26c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)[Au]([S]([Au][S]%25c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)[S]%11c1ccccc1)[S]([Au]%14[S]%12c1ccc(cc1)C(C)(C)C)c1ccccc1)[S]5c1ccccc1)c1ccc(cc1)C(C)C)c1ccc(cc1)C(C)(C)C)[S]%21c1ccc(cc1)C(C)C)c1ccccc1)[S]([Au][S]([Au]8[S]9c1ccccc1)c1ccc(cc1)C(C)C)c1ccccc1
Title of publication	Chiral Structure of Thiolate-Protected 28-Gold-Atom Nanocluster Determined by X-ray Crystallography
Authors of publication	Chenjie Zeng; Tao Li; Anindita Das; Nathaniel L. Rosi; Rongchao Jin
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	10011 - 10013
a	16.9903 ± 0.0014 Å
b	24.271 ± 0.002 Å
c	33.979 ± 0.003 Å
α	105.701 ± 0.004°
β	98.249 ± 0.004°
γ	91.642 ± 0.004°
Cell volume	13316 ± 2 Å³
Cell temperature	152 ± 2 K
Ambient diffraction temperature	152 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1749
Residual factor for significantly intense reflections	0.1482
Weighted residual factors for significantly intense reflections	0.3614
Weighted residual factors for all reflections included in the refinement	0.3822
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178977 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/00.	4120082.cif
105618	2014-03-12	cif/ Adding structures of 4120082 via cif-deposit CGI script.	4120082.cif