Crystallography Open Database

Information card for entry 4127294

Preview

Coordinates	4127294.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C252 H312 Ag42 F18 O24 S24 Se4
Calculated formula	C252 H312 Ag42 F18 O24 S24 Se4
SMILES	[Ag]1234567[Ag]89%10%11%12%13%14[Ag]%15%16%17%18%19%201[Ag]1%21%22%23%242[Ag]2%25%26%2738[Ag]38%289%151[Ag]19%15%29[Ag]%30%31%32%33[Ag]%34%35%36([OH2])[Ag]%37%38%39([OH2])[Ag]%40%41%42%43[Ag]%44%45%46([O]=C(C(F)(F)F)O%41)[Ag]%41%47%48%16[Se]7%16%20%24[Ag]57%20%24[Ag]5%49%50%51[Ag]%52%53%54([OH2])[Ag]%55%56([OH2])([S]7%49%52c7ccc(cc7)C(C)(C)C)[Ag]7%49%52%57[Ag]%58%59%60([O]=C(C(F)(F)F)O%52)[Ag]%52%61%21([S]%24%49c%21ccc(cc%21)C(C)(C)C)[Se]8%21%23%27[Ag]28%23%24[Ag]2%27%49[Ag]%62%63%64([O]=C(C(F)(F)F)O2)[Ag]2%65%66([OH2])[Ag]%67%68%69([OH2])[Ag]%70%71%72%73[Ag]%74%75%76([O]=C(C(F)(F)F)O%71)[Ag]%11%17([Se]1%14%19%28[Ag]1%18%40([S]%35%39%43c%11ccc(cc%11)C(C)(C)C)[S]%32(c%11ccc(cc%11)C(C)(C)C)[Ag]3%11%21([Ag]3%30([O]=C(C(F)(F)F)O%31)([S]8%15c8ccc(cc8)C(C)(C)C)[Ag]8%14%15([OH2])[Ag]%17([OH2])([S]8%23%49c8ccc(cc8)C(C)(C)C)[Ag]%58%14([OH2])([S]%59%61%17c8ccc(cc8)C(C)(C)C)[S]3%11%15c3ccc(cc3)C(C)(C)C)[S]%60(c3ccc(cc3)C(C)(C)C)[Ag]%22%16%57([S]1%46c1ccc(cc1)C(C)(C)C)[S]7%55(c1ccc(cc1)C(C)(C)C)[Ag]%53%56([OH2])[S]%45%41%54c1ccc(cc1)C(C)(C)C)([S]%42%44%48c1ccc(cc1)C(C)(C)C)([S]%38%75(c1ccc(cc1)C(C)(C)C)[Ag]%34%37%74([OH2])[S]9%33%36c1ccc(cc1)C(C)(C)C)[S]%72(c1ccc(cc1)C(C)(C)C)[Ag]134%10([S]%47%51c4ccc(cc4)C(C)(C)C)[Ag]475([O]=C(C(F)(F)F)O%50)[Ag]2%67([OH2])([S]34%68c2ccc(cc2)C(C)(C)C)[S]%63%65(c2ccc(cc2)C(C)(C)C)[Ag]%25%62([S]7%20c2ccc(cc2)C(C)(C)C)([S]%52%27c2ccc(cc2)C(C)(C)C)[Se]16%13%26[Ag]%12%70([S]%24%64c1ccc(cc1)C(C)(C)C)([S]%29%76c1ccc(cc1)C(C)(C)C)[S]%66%69%73c1ccc(cc1)C(C)(C)C
Title of publication	Chalcogens-Induced Ag<sub>6</sub>Z<sub>4</sub>@Ag<sub>36</sub> (Z = S or Se) Core-Shell Nanoclusters: Enlarged Tetrahedral Core and Homochiral Crystallization.
Authors of publication	Wang, Zhi; Liu, Jia-Wei; Su, Hai-Feng; Zhao, Quan-Qin; Kurmoo, Mohamedally; Wang, Xing-Po; Tung, Chen-Ho; Sun, Di; Zheng, Lan-Sun
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
a	31.1298 ± 0.0006 Å
b	35.2224 ± 0.0004 Å
c	33.9869 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	37265.5 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1151
Residual factor for significantly intense reflections	0.0947
Weighted residual factors for significantly intense reflections	0.25
Weighted residual factors for all reflections included in the refinement	0.2711
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
219563 (current)	2019-10-28	cif/ Adding structures of 4127292, 4127293, 4127294, 4127295 via cif-deposit CGI script.	4127294.cif