Crystallography Open Database

Information card for entry 4514411

Preview

Coordinates	4514411.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C193 H143 Cl38 Cu25 P3 S18
Calculated formula	C193 H153 Cl38 Cu25 P3 S18
SMILES	[Cu]123456789%10%11%12[Cu]%13%14%15%16%17%18%19%20%21[Cu]%22%23%24%25%26%27%28%291[Cu]1%30%31%32%33%34%35%362[Cu]2%37%38%39%40%41%42%433[Cu]3%44%45%46%474%13%22([Cu]4%13%22%48%49%5072([Cu]27%51%52%53%549%15([Cu]9%15%55%56%57%586%14([Cu]6%14%59%605%231([Cu]15%23%61%62%63%648%30[Cu]8%30%65%66%67%10%374([Cu]4%10%11291([Cu]1297[Cu]7%13%30([S]%65([Cu]%11%388[S]%40([Cu]8%13%32%39[Cu]%30%253([S]%26([Cu]3%16%24([Cu]%16%15%14([S]%59([Cu]65([S]%61([Cu]%31%23([S]%338c5ccc(Cl)cc5Cl)[S]%11c5c(Cl)cc(Cl)cc5)c5ccc(Cl)cc5Cl)[S]([Cu]%554([S]%101c1ccc(Cl)cc1Cl)[S]%56%16c1ccc(Cl)cc1Cl)c1c(Cl)cc(Cl)cc1)c1ccc(Cl)cc1Cl)[S]3c1ccc(Cl)cc1Cl)[S]%18([Cu]1%17%44([Cu]%22%51([S]%522c2ccc(Cl)cc2Cl)([S]%487c2c(Cl)cc(Cl)cc2)[S]1c1ccc(Cl)cc1Cl)[S]%45%30c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl)[S]%13c1ccc(Cl)cc1Cl)c1c(Cl)cc(Cl)cc1)c1ccc(Cl)cc1Cl)[S]9c1ccc(Cl)cc1Cl)([H]%62%66)([H]%57%60%63)[H]%50%53%67)[H]%12%36%43%64)([H]%27%34)[H]%21%28%58)[H]%20%54)[H]%19%47%49)[H]%41%46)[H]%29%35%42.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(C[CH]C)CC.ClCCl.C(CC)CCC
Title of publication	Atomically Precise, Thiolated Copper-Hydride Nanoclusters as Single-Site Hydrogenation Catalysts for Ketones in Mild Conditions.
Authors of publication	Sun, Cunfa; Mammen, Nisha; Kaappa, Sami; Yuan, Peng; Deng, Guocheng; Zhao, Chaowei; Yan, Juanzhu; Malola, Sami; Honkala, Karoliina; Häkkinen, Hannu; Teo, Boon K.; Zheng, Nanfeng
Journal of publication	ACS nano
Year of publication	2019
a	19.487 ± 0.0004 Å
b	19.7839 ± 0.0005 Å
c	32.2015 ± 0.0005 Å
α	101.469 ± 0.0016°
β	90.9331 ± 0.0015°
γ	110.275 ± 0.002°
Cell volume	11363.7 ± 0.4 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 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	0.0774
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1432
Weighted residual factors for all reflections included in the refinement	0.1629
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
215062 (current)	2019-05-13	cif/ Adding structures of 4514411 via cif-deposit CGI script.	4514411.cif