Crystallography Open Database

Information card for entry 1547983

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Coordinates	1547983.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C664 H852 Ag136.45 Cl3 P S64
Calculated formula	C664 H852 Ag136.45 Cl3 P S64
SMILES	[Ag]12345[Ag]6789[Ag]%10%11%12%13[Ag]%14%15%16%17[Ag]%18%19%20%21[Ag]%22%23%24%25[Ag]%26%27%19[Ag]%19%28%29%30[Ag]%31%32%26[Ag]%26%33%34%35[Ag]%36%37%38%32[Ag]%32%39%40[Ag]%41%42%16%36[Ag]8%16%12[Ag]48%12%36[Ag]4%43%44%45[Ag]%46%47%12[Ag]%12%48%42%16[Ag]%16%42%49[Ag]%50%51%52%41[Ag]%41%53%54[Ag]%55%56%57%58[Ag]%59%60[S]%61%41(c%41ccc(C(C)(C)C)cc%41)[Ag]%41%62[Ag]%63%17([S]%32%16%62c%16ccc(C(C)(C)C)cc%16)[Ag]%16([S]%28%33%63c%17ccc(C(C)(C)C)cc%17)[Ag]%17%28[Ag]%32%61%41[Ag]%33%15%50[Ag]7[Ag]37%15%41[Ag]3%50%61%62[Ag]7%63%64%65[Ag]7%66%67%68[Ag]2%69%70%63[Ag]26%11[Ag]6%11%63%14[Ag]%14%71%33[Ag]%33%72%73[Ag]%74%75%76%63[Ag]%63%77%64%14[Ag]%14%64([S]%50%67c%50ccc(C(C)(C)C)cc%50)[Ag]%50%67%63[Ag]%63%78%79%80[Ag]%81%82%77[Ag]%77%83%78[S]%64%67(c%64ccc(C(C)(C)C)cc%64)[Ag]%64[S](c%67ccc(C(C)(C)C)cc%67)[Ag]%67[Ag]%78%84%85[Ag]%86%87([S]%67c%67ccc(C(C)(C)C)cc%67)[Ag]%67([S]%87c%87ccc(C(C)(C)C)cc%87)[Ag]%87%88%89[Ag]%90%91%92[Ag]%93%94%57([S]%85%86%89c%57ccc(cc%57)C(C)(C)C)[Ag]%57([S]%14%78c%14ccc(C(C)(C)C)cc%14)[Ag]%14%56%65%71[Ag]%56%94([Ag]([S]%59%72c%59ccc(C(C)(C)C)cc%59)([S]%84%56c%56ccc(cc%56)C(C)(C)C)[S]%82%83%64c%56ccc(C(C)(C)C)cc%56)[S]%53%60(c%53ccc(C(C)(C)C)cc%53)[Ag]%53%93[Ag]([S]%42%54c%42ccc(C(C)(C)C)cc%42)([S]%88%53c%42ccc(cc%42)C(C)(C)C)[S]%42%53(c%54ccc(C(C)(C)C)cc%54)[Ag]%54%56[Ag]%59%60%12%52[Ag]%12%52%64[Ag]%65%71%72%59[Ag]%59%51%58%90[Ag]3%55%15%14[Ag]3([Ag]8%41%60%59)([S]%62%91%57c8ccc(C(C)(C)C)cc8)[S]8%61(c%14ccc(C(C)(C)C)cc%14)[Ag]%14%15[Ag]%41%51%55[Ag]%57%58%59([Ag]9%13%31)[Ag]49%13%36[Ag]4%31%36[Ag]%60%61%92%59[Ag]%59%62%19%26[Ag]%19%38%13%60[Ag]%13%26%38[Ag]%60%78%61%59[Ag]%59%61[Ag]%82([S]%45%31c%31ccc(C(C)(C)C)cc%31)[S]%31%45(c%83ccc(C(C)(C)C)cc%83)[Ag]([S]%44%52(c%44ccc(C(C)(C)C)cc%44)[Ag]([S]%43%14%55c%14ccc(C(C)(C)C)cc%14)[S]3%71c3ccc(C(C)(C)C)cc3)[Ag]39%37%47[Ag]9%14([S]%39%49%56c%37ccc(cc%37)C(C)(C)C)[Ag]3%37%19([S]%34%40c3ccc(cc3)C(C)(C)C)[S]%14(c3ccc(C(C)(C)C)cc3)([Ag]%31([Ag]9%46%48%54%12)[S](c3ccc(C(C)(C)C)cc3)[Ag]%42[S]%64%72(c3ccc(C(C)(C)C)cc3)[Ag]3%53[Ag]([S]9%87%65c%12ccc(C(C)(C)C)cc%12)([S]%67c%12ccc(C(C)(C)C)cc%12)[S]3c3ccc(C(C)(C)C)cc3)[Ag]3%45[Ag]%12%14%19([S]3c3ccc(C(C)(C)C)cc3)[Ag]3([S]%61%82%12c%12ccc(C(C)(C)C)cc%12)([S]%38%37%14c%12ccc(C(C)(C)C)cc%12)[Ag]%12([S]%19c%14ccc(C(C)(C)C)cc%14)[Ag]%14%19%31[Ag]%34%37([S]3%78%14c3ccc(C(C)(C)C)cc3)[Ag]3([S]%31c%14ccc(C(C)(C)C)cc%14)[S]%14%34(c%31ccc(C(C)(C)C)cc%31)[Ag]%31%34%38[Ag]%39%40[Ag]9%14%27%62[Ag]9%60([Ag]%13(S9%29%35%26c9ccc(C(C)(C)C)cc9)[S]%12%19c9ccc(cc9)C(C)(C)C)[S]%37(c9ccc(C(C)(C)C)cc9)[Ag]9%12([S]%24%30c%13ccc(C(C)(C)C)cc%13)[Ag]%13%14%19%31[Ag]%24%57%40[Ag]%26%27%29[Ag]%30%31%35%19[Ag]1%19%24([Ag]%10%18)[Ag]1%10%18[Ag]%24%37[Ag]%40%42%43%44[Ag]%45%46%47[Ag]([S]%68%50%46c%46ccc(C(C)(C)C)cc%46)([S]%18%43c%18ccc(C(C)(C)C)cc%18)([S]2%66(c2ccc(C(C)(C)C)cc2)[Ag]8%15[Ag]52[S]1%26(c1ccc(C(C)(C)C)cc1)[Ag]%51%58[S]4%41(c1ccc(C(C)(C)C)cc1)[Ag]([S]%36%59%39c1ccc(C(C)(C)C)cc1)[S]%34%27c1ccc(C(C)(C)C)cc1)[Ag]1%63%19[Ag]4%35%24%40[Ag]%20%22%14%30[Ag]58%14%31[Ag]%15%18[Ag]%19([Ag]4%21%11[Ag]1%76%42%45[Ag]27%70%75%80)([S]%23%16%28c1ccc(C(C)(C)C)cc1)[S]%25%15(c1ccc(C(C)(C)C)cc1)[Ag]195[Ag]24%14([Ag]%13([S]%29%10%37c5ccc(C(C)(C)C)cc5)[S]4%38(c4ccc(C(C)(C)C)cc4)[Ag]([S]12%12c1ccc(C(C)(C)C)cc1)[S]3c1ccc(C(C)(C)C)cc1)[S](c1ccc(C(C)(C)C)cc1)[Ag]8[S]%18(c1ccc(C(C)(C)C)cc1)[Ag]12[Ag]%69([S]%73%81(c3ccc(C(C)(C)C)cc3)[Ag]6%74([S]%17%32%33c3ccc(C(C)(C)C)cc3)[S]2%19c2ccc(C(C)(C)C)cc2)[S]1(c1ccc(C(C)(C)C)cc1)[Ag]%79([S]%44%47c1ccc(C(C)(C)C)cc1)[S]%77c1ccc(C(C)(C)C)cc1.[Cl-].[Cl-]
Title of publication	Plasmonic twinned silver nanoparticles with molecular precision
Authors of publication	Huayan Yang; Yu Wang; Xi Chen; Xiaojing Zhao; Lin Gu; Huaqi Huang; Juanzhu Yan; Chaofa Xu; Gang Li; Junchao Wu; Alison J. Edwards; Birger Dittrich; Zichao Tang; Dongdong Wang; Lauri Lehtovaara; Hannu Hakkinen; Nanfeng Zheng
Journal of publication	Nature Communications
Year of publication	2016
Journal volume	7
Pages of publication	12809
a	28.8117 ± 0.0004 Å
b	29.9302 ± 0.0004 Å
c	54.0382 ± 0.0005 Å
α	79.591 ± 0.001°
β	86.179 ± 0.001°
γ	83.426 ± 0.0012°
Cell volume	45480.7 ± 1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0994
Residual factor for significantly intense reflections	0.0836
Weighted residual factors for all reflections	0.1006
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.0916
Goodness-of-fit parameter for all reflections included in the refinement	1.1318
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
203072 (current)	2017-11-10	cif/ Adding structures of 1547983 via cif-deposit CGI script.	1547983.cif