Crystallography Open Database

Information card for entry 1566371

Preview

Coordinates	1566371.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C324 H251 Ag38 Au43 Cl9
Calculated formula	C324 H251 Ag38 Au43 Cl9
SMILES	[Ag]123[Au]456789[Ag]%10%11%12[Au]%13%14%15%16%17%18[Ag]%19%20[Au]%21%22%23%24%251[Ag]1%26%27[Au]%28%29%30%31%32%18%25[Ag]%18%25%33[Au]%34%35%36%37%30[Au]%30[C]%38([Ag]%39[Au]%40%41%24%31%37[Ag]%24%21([C]%21([Ag]([Au]%31%37%42%35%40[Ag]%35%38[Cl][Ag]%38%40[Au]%43%44%45%46%47%16%29%34[Ag]%16%13([Au]%47([C](#Cc%13ccccc%13C)[Ag]%13%14%43[Cl]%14%11[Ag]%11%29[Au]%34%43%47%48%49%50[Ag]%51%52[Au]%53%54%55%56%57%58[Ag]%59%60%61[Au]%62%63%64%65%66%48%56[Ag]%48%56%34([Au]%34%67%68%69%70%71%47%63[Ag]%47%63%72%73[Au]%74%75%76%77%78%79%70[Ag]%70%80%67[C]%67([Au][C]%81%82[Ag]%83%62%34([Au]%34%62%64%69%76[Ag]%81([C]%64([Ag]%69%76%81[Au]%84%85%86%75%34[Ag]%34%75%87[Au]%88[C]%87([Ag]%87%89[Au]%90%91%92%93%94%77%86%34[Ag]%34%77%86[Au]%95%96%97%58%85%92[Ag]%58%85([Ag]%53([Cl]2[Ag]%54([Au]2%11%94%97([Ag]%11%53([Au]%50%71%47%78%932[Au]%63([C]%53([Ag]%90([Au]%79([C]%87([Ag]%74%67[Cl]%76)#Cc2ccccc2C)[C]%72#[C]%73c2ccccc2C)[C]%89([Au]%91[C]%77%11#Cc2ccccc2C)#Cc2ccccc2C)#Cc2ccccc2C)[C](#Cc2ccccc2C)[Ag]%14%43[C]%48([Au]%68[C]%70#[C]%80c2ccccc2C)#Cc2ccccc2C)[Cl]%19%16%29)[Au]6%15%22%49%57)[Cl]%201%34)([C]%60([Au]%64[Au]%55%65%62%69%84%96%58)#Cc1ccccc1C)[C]%85([Au]%95[C]%75%86#Cc1ccccc1C)#Cc1ccccc1C)[C]%81%88#Cc1ccccc1C)#Cc1c(cccc1)C)#Cc1ccccc1C)[C]#%82c1ccccc1C)[C]%56([Au]%66[C]%61#Cc1ccccc1C)#[C]%83c1ccccc1C)#Cc1ccccc1C)[Cl]%12%51[Ag]1264[Au]4%11%128%10%17%46[Ag]8%44[C]([Au]%10[Ag]%14%15([Au]%16%17%197%31%11([Ag]([C]%35([Au][C](#Cc7ccccc7C)[Ag]%16[C](#Cc7ccccc7C)[Au]%17([Ag]75([Au]9%23%41%42%19[Au]%21[C]7#Cc5c(cccc5)C)[Cl]3%52%59)[C]1#[C]2c1ccccc1C)#Cc1ccccc1C)[C]%10%14#Cc1ccccc1C)[Au]%36%37%38%45%12)[C]6([Au]4[C]%13#Cc1ccccc1C)#[C]%15c1ccccc1C)#[C]8c1ccccc1C)[C]%33%40#Cc1ccccc1C)[C](#Cc1ccccc1C)[Au]%32%18[C]%26#Cc1ccccc1C)[Cl]%39)#[C]%24c1c(cccc1)C)[C]%27([Au]1[Ag]%28([C]1#Cc1ccccc1C)[C]%25%30#Cc1ccccc1C)#Cc1ccccc1C)#Cc1ccccc1C
Title of publication	Evolution from superatomic Au24Ag20 monomers into molecular-like Au43Ag38 dimeric nanoclusters
Authors of publication	Xu, Jiayu; Xiong, Lin; Cai, Xiao; Tang, Shisi; Tang, Ancheng; Liu, Xu; Pei, Yong; Zhu, Yan
Journal of publication	Chemical Science
Year of publication	2022
a	25.413 ± 0.002 Å
b	25.542 ± 0.002 Å
c	28.705 ± 0.003 Å
α	77.099 ± 0.003°
β	83.178 ± 0.003°
γ	73.626 ± 0.003°
Cell volume	17394 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.2172
Residual factor for significantly intense reflections	0.0912
Weighted residual factors for significantly intense reflections	0.1983
Weighted residual factors for all reflections included in the refinement	0.2526
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
273011 (current)	2022-02-18	cif/ Adding structures of 1566370, 1566371, 1566372, 1566373 via cif-deposit CGI script.	1566371.cif