Crystallography Open Database

Information card for entry 4126424

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Coordinates	4126424.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C400 H600 Ag141 Cl12 S40
Calculated formula	C400 H600 Ag141 Cl12 S40
SMILES	C12(CC3CC(CC(C1)C3)C2)[S]12[Ag][S]3(C45CC6CC(CC(C5)C6)C4)[Ag][S]45(C67CC8CC(CC(C7)C8)C6)[Ag]67[S]8(C9%10CC%11CC(C9)CC(C%10)C%11)[Ag][S]9(C%10%11CC%12CC(CC(C%11)C%12)C%10)[Ag][S]%10%11([Ag]%12%13[S](C%14%15CC%16CC(C%14)CC(C%15)C%16)([Ag]%14[S]%15(C%16%17CC%18CC(C%16)CC(C%18)C%17)[Ag][S]%16%17([Ag]%18%19[S]%20(C%21%22CC%23CC(C%21)CC(C%22)C%23)[Ag][S]%21(C%22%23CC%24CC(C%23)CC(C%22)C%24)([Ag][S]%22(C%23%24CC%25CC(C%23)CC(C%24)C%25)[Ag][S]%23(C%24%25CC%26CC(C%24)CC(C%25)C%26)([Ag][S]%24%25(C%26%27CC%28CC(C%26)CC(C%27)C%28)[Ag][S]%26%27(C%28%29CC%30CC(C%28)CC(C%29)C%30)[Ag]%28[S]%29%30(C%31%32CC%33CC(CC(C%31)C%33)C%32)[Ag][S]%31(C%32%33CC%34CC(C%33)CC(C%32)C%34)([Ag]%27)[Ag][S]%27([Ag][S](C%32%33CC%34CC(C%33)CC(C%32)C%34)([Ag][S](C%32%33CC%34CC(CC(C%32)C%34)C%33)([Ag]%26)([Ag]%24[Cl][Ag]%18[Ag]%18%24%26([Ag]%32%33%34%35%36[Ag]%37%38%39%40[Ag]%41[Ag]%42%43%44%34[Ag][Ag]%32([Ag])([Ag]%24)([Ag]Cl)[Ag][Ag]%24%32%34%45%35[Ag]%35%46[Ag][Ag]%47[Ag]%33([Ag])([Ag]%12Cl)([Ag]%12%33[Ag]%14[Ag]%47[Ag]%14%47%48%49%46[Ag]%46%50%51%52%36[Ag]%36%53%54%55[Ag]%56%26[Ag][Ag]([Ag]%18[Ag]%12)[Ag]%12%18%33%52[Ag]%36[Ag]%22([S]%22%26(C%33%36CC%52CC(CC(C%33)C%52)C%36)[Ag][S]%33%36(C%52%57CC%58CC(CC(C%52)C%58)C%57)[Ag][S]%52%57(C%58%59CC%60CC(C%58)CC(C%59)C%60)[Ag]%26[Cl][Ag]%54[Ag]%26([S]%54(C%58%59CC%60CC(C%58)CC(C%59)C%60)([Ag]%57)[Ag]%57[S]%58(C%59%60CC%61CC(CC(C%59)C%61)C%60)([Ag]%52)[Ag][S]%52([Ag]%59%60[S]%61(C%62%63CC%64CC(C%62)CC(C%63)C%64)[Ag][S]%62(C%63%64CC%65CC(C%64)CC(C%63)C%65)([Ag][S](C%63%64CC%65CC(C%63)CC(C%64)C%65)([Ag]%30%41[Ag]%44Cl)[Ag][S](C%30%41CC%44CC(C%30)CC(C%41)C%44)([Ag]%54)([Ag]%30[S]([Ag]%29)([Ag][S](C%29%41CC%44CC(C%29)CC(C%41)C%44)([Ag]%25([Ag]%37)[Ag]%38[Cl]%28)[Ag]%23[S](C%23%25CC%28CC(C%23)CC(C%28)C%25)([Ag]%22)[Ag][S]%26%30C%22%23CC%25CC(C%22)CC(C%23)C%25)C%22%23CC%25CC(C%23)CC(C%22)C%25)[Ag]%61)[Ag]([S](C%22%23CC%25CC(CC(C%22)C%25)C%23)([Ag]9)[Ag]([S]([Ag]%31)(C9%22CC%23CC(C9)CC(C%22)C%23)([Ag]%62)[Ag]%27)([Ag]%34Cl)[Ag]%45)[S](C9%22CC%23CC(C9)CC(C%23)C%22)([Ag]8[Ag]8[Ag]%42([Ag]%51([Ag]([Ag]%35)[Ag]%248)([Ag])([Ag]6Cl)[Ag]7%47)[Ag][Ag]6[Ag]%46([Ag]%40([Ag][Ag]%55[Ag]%39[Ag]%56)[Ag][Ag]%436)([Ag][Ag]%50([Ag])([Ag]%14)([Ag]Cl)[Ag]%12)([Ag]%59[Cl]%57)[Ag]%60)[Ag]%52)([Ag][S](C67CC8CC(C7)CC(C6)C8)([Ag]%58)([Ag]4)[Ag][S](C46CC7CC(CC(C4)C7)C6)([Ag]5)([Ag]%33)[Ag][S]([Ag]1([Ag]%48Cl)[Ag]%49)([Ag]%21)([Ag]%36)C14CC5CC(C1)CC(C4)C5)C14CC5CC(CC(C5)C4)C1)[Ag]%53)[Ag]%18Cl)[Ag]%13%32)[Ag]%19)[Ag]%16)([Ag]%17)[Ag]%10)(C14CC5CC(CC(C1)C5)C4)[Ag]%11)[Ag]%20)[Ag]2%15)C12CC4CC(CC(C4)C2)C1)[Ag]3)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	28.3815 ± 0.0006 Å
b	47.031 ± 0.0007 Å
c	46.147 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	61597 ± 3 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 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	0.1089
Residual factor for significantly intense reflections	0.074
Weighted residual factors for significantly intense reflections	0.1817
Weighted residual factors for all reflections included in the refinement	0.2214
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
201036 (current)	2017-09-20	cif/ Adding structures of 4126424 via cif-deposit CGI script.	4126424.cif