Crystallography Open Database

Information card for entry 4122850

Preview

Coordinates	4122850.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C176 H328 Ag62 B2 S44
Calculated formula	C176 H328 Ag62 B2 S44
SMILES	[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[S]12([Ag][S]34[Ag]5[S]67[Ag]89%10[S]%11%12[Ag]%13[S]%14%15[Ag]6[S]6%16[Ag][S]%17(C(C)(C)C)[Ag]%18[S](C(C)(C)C)([Ag]1)[Ag][S]1(C(C)(C)C)[Ag][S]%19(C(C)(C)C)[Ag][S]%20([Ag][S]%21%13[Ag]%13%22%23%10[S]%10([Ag]3%11)[Ag]3[S]%11%24[Ag]%25%26%13[Ag]%13%14%23[Ag]%1496%25[Ag]48%22[S]43[Ag]3[S]6%26[Ag]%16[S]%13([Ag]%21%11)[Ag][S]8(C(C)(C)C)[Ag][S]9(C(C)(C)C)[Ag][S]%11(C(C)(C)C)[Ag][S]%13(C(C)(C)C)[Ag][S]([Ag]%16[S]%21([Ag][S]%22(C(C)(C)C)[Ag][S]%23(C(C)(C)C)[Ag]2[S](C(C)(C)C)([Ag]7)[Ag]%19[S](C(C)(C)C)([Ag]%23)[Ag][S]2([Ag]([S](C(C)(C)C)([Ag]%12)[Ag][S](C(C)(C)C)([Ag]%22[S]%16(C(C)(C)C)[Ag]4)[Ag]%11)[S](C(C)(C)C)([Ag]%10)[Ag]9[S](C(C)(C)C)([Ag][S]4(C(C)(C)C)[Ag]%20[S](C(C)(C)C)([Ag]%15)[Ag]7[S](C(C)(C)C)([Ag][S]9(C(C)(C)C)[Ag]8[S](C(C)(C)C)([Ag]%24)[Ag]%13[S](C(C)(C)C)([Ag]9)[Ag][S]([Ag][S]%18(C(C)(C)C)[Ag]%21)(C(C)(C)C)[Ag]%17[S](C(C)(C)C)([Ag]6)[Ag][S]7([Ag]1)C(C)(C)C)[Ag]4)[Ag]2)C(C)(C)C)C(C)(C)C)([Ag][S]5%143)C(C)(C)C)C(C)(C)C)C(C)(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Crystal Structure and Optical Properties of the [Ag62S12(SBu(t))32](2+) Nanocluster with a Complete Face-Centered Cubic Kernel.
Authors of publication	Jin, Shan; Wang, Shuxin; Song, Yongbo; Zhou, Meng; Zhong, Juan; Zhang, Jun; Xia, Andong; Pei, Yong; Chen, Man; Li, Peng; Zhu, Manzhou
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	44
Pages of publication	15559 - 15565
a	21.4604 ± 0.0015 Å
b	21.6292 ± 0.0015 Å
c	22.0437 ± 0.0017 Å
α	88.052 ± 0.002°
β	64.744 ± 0.002°
γ	60.903 ± 0.003°
Cell volume	7888.8 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0655
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.1505
Weighted residual factors for all reflections included in the refinement	0.1571
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
179030 (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 4/12/28.	4122850.cif
127042	2014-11-12	cif/ Updating files of 4122850 Original log message: Adding full bibliography for 4122850.cif.	4122850.cif
125853	2014-10-25	cif/ Adding structures of 4122850 via cif-deposit CGI script.	4122850.cif