Crystallography Open Database

Information card for entry 4126425

Preview

Coordinates	4126425.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C400 H600 Ag141 Br12 S40
Calculated formula	C400 H600 Ag141 Br12 S40
SMILES	C1C2CC3CC1(CC(C3)C2)[S]123[Ag][S]45(C67CC8CC(CC(C7)C8)C6)[Ag][S]6([Ag][S]78([Ag][S]9([Ag]6)(C6%10CC%11CC(CC(C%11)C6)C%10)[Ag]6%10[Ag]%11([Ag]%12[Ag]%13%14[Ag]%15%16%17%11([Ag]%11%18%19%20%21[Ag]%22%23%24%25[Ag]%26[Ag]%27%28%29%19[Ag][Ag]%18([Ag][Ag]%18%19%30%11[Ag]%11[Ag]%31[Ag]%32%33[Ag]%34[Ag]%35[Ag]%36[Ag]%13[Ag]%13([Ag]%37%38%39%14%35[Ag]%14%35%40%41%20[Ag]%20%42%43%44[Ag]%45[Ag]%46%47%33%41[Ag]%31([Ag]%31%45[S]%33%41([Ag][S]%45%48([Ag][S]%49%50([Ag]%13([S]%13([Ag][S]%51([Ag][S]%52%53(C%54%55CC%56CC(CC(C%55)C%56)C%54)[Ag][S]([Ag]%45)([Ag][S]%45([Ag]%52)([Ag][S]%52%54([Ag][S]%55([Ag]([S]%56([Ag]%57[S]%58([Ag]%55)([Ag][S]%55([Ag][S]%59([Ag][S]([Ag]%26([S]%26([Ag]7)([Ag][S]7([Ag][S]%60([Ag]2)([Ag][S]2([Ag]([Ag]%22)([Ag]%24Br)[S]([Ag][S]%57([Ag]%26)C%22%24CC%26CC(C%24)CC(C%22)C%26)([Ag]([S]%22([Ag]2)([Ag][S]2([Ag][S]([Ag][S]%31([Ag]%22)C%22%24CC%26CC(CC(C%26)C%24)C%22)([Ag]%49)([Ag]%13[S]([Ag]%34[S]([Ag]%135[Ag]%16[Ag]%21%32%36([Ag])[Ag]%13Br)([Ag]%51)C5%13CC%16CC(CC(C%16)C5)C%13)([Ag][S]([Ag]2([Ag]%18Br)[Ag]%19)([Ag]3)([Ag]%60)C23CC5CC(C2)CC(C3)C5)C23CC5CC(CC(C5)C3)C2)C23CC5CC(CC(C5)C3)C2)C23CC5CC(CC(C5)C2)C3)C23CC5CC(C2)CC(C5)C3)[S]([Ag]%41)([Ag]%56)C23CC5CC(C3)CC(C2)C5)C23CC5CC(CC(C2)C5)C3)([Ag]7)C23CC5CC(C3)CC(C2)C5)C23CC5CC(CC(C2)C5)C3)([Ag]8)C23CC5CC(CC(C5)C3)C2)C23CC5CC(CC(C2)C5)C3)[Ag]%28([Ag]2[Ag]3[Ag]5%14([Ag]([Ag]%55([S]([Ag][S]7([Ag]8[S]([Ag]%13%53[Ag]%39[Ag]%14%35([Ag]%272[Ag]8[Ag]%17[Ag]%12%14)([Ag])[Ag]%13Br)([Ag][S]([Ag]4)([Ag][S]%10([Ag]%597)C24CC7CC(CC(C2)C7)C4)C24C[CH]7CC(C2)C[CH](C4)C7)C24CC7CC(CC(C7)C2)C4)C24CC7CC(CC(C7)C4)C2)([Ag]%45)([Ag]%54)C24CC7CC(C2)CC(C4)C7)[Ag]5)Br)([Ag][Ag]%40([Ag])([Ag]%38)([Ag]Br)[Ag]%47)[Ag]%25([Ag][Ag]%293)[Ag][Ag]%43[Ag]%23[Ag][Ag]%30%42[Ag][Ag]%11%46)Br)([Ag]%58)C23CC4CC(CC(C4)C3)C2)([Ag]9)C23CC4CC(CC(C4)C3)C2)C23CC4CC(CC(C4)C2)C3)C23CC4CC(C2)CC(C4)C3)C23CC4CC(CC(C2)C4)C3)([Ag]%20)[Ag]%44Br)([Ag][S]([Ag]%52)([Ag]%48)([Ag]%33)C23CC4CC(CC(C4)C3)C2)C23CC4CC(C3)CC(C2)C4)C23CC4CC(CC(C2)C4)C3)C23CC4CC(C3)CC(C2)C4)([Ag]%50)C23CC4CC(CC(C3)C4)C2)C23C[CH]4CC(C2)C[CH](C3)C4)C23CC4CC(CC(C2)C4)C3)[Ag]%37)C23CC4CC(C2)CC(C3)C4)C23CC4CC(C2)CC(C4)C3)C23CC4CC(CC(C2)C4)C3)Br)Br)([Ag])([Ag]%15)[Ag]Br)[Ag]6)Br)C23CC4CC(C2)CC(C4)C3)([Ag]1)C12CC3CC(CC(C2)C3)C1
Title of publication	Bulky Surface Ligands Promote Surface Reactivities of [Ag141X12(S-Adm)40](3+) (X = Cl, Br, I) Nanoclusters: Models for Multiple-Twinned Nanoparticles.
Authors of publication	Ren, Liting; Yuan, Peng; Su, Haifeng; Malola, Sami; Lin, Shuichao; Tang, Zichao; Teo, Boon K.; Häkkinen, Hannu; Zheng, Lansun; Zheng, Nanfeng
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	28.4956 ± 0.0006 Å
b	46.9834 ± 0.0006 Å
c	45.952 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	61521.5 ± 1.8 Å³
Cell temperature	103 ± 4 K
Ambient diffraction temperature	103 ± 4 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1399
Residual factor for significantly intense reflections	0.085
Weighted residual factors for significantly intense reflections	0.2206
Weighted residual factors for all reflections included in the refinement	0.2588
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
201037 (current)	2017-09-20	cif/ Adding structures of 4126425 via cif-deposit CGI script.	4126425.cif