Crystallography Open Database

Information card for entry 4131056

Preview

Coordinates	4131056.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C472 H466 Ag67 B3 P8 S32
Calculated formula	C448 H446 Ag67 B2 P8 S32
SMILES	[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P](c1ccccc1)(c1ccccc1)([Ag]12[S]3([Ag]4[S]5([Ag]6[S]7([Ag]8[S]9([Ag]3[Ag]3[S]%10([Ag]%11%12[S]%13([Ag][S]([Ag][S]23c2c(cc(cc2)C)C)([Ag]23[S]%14([Ag]%15[Ag]%16[S]%17([Ag]%18[S]%19([Ag]%20[S]%21([Ag]%22[S]%16(c%16c(cc(cc%16)C)C)[Ag]%14([P](c%14ccccc%14)(c%14ccccc%14)c%14ccccc%14)[S]%14([Ag]%16%22[S]%22(c%23c(cc(cc%23)C)C)[Ag]%23%24%25%16[S]%16([Ag][S]%26([Ag]%274[S]1([Ag]14%27[Ag]%27%28[Ag]%29%30[Ag]%31%32[Ag]%33%34[S]([Ag]6[S]6(c%35c(cc(cc%35)C)C)[Ag][S]%35([Ag][S]%33(c%33c(cc(cc%33)C)C)[Ag][S]([Ag]%20[S]%20(c%33c(cc(cc%33)C)C)[Ag]%33%35[Ag]%35%36%37%38[Ag]%39%40%41%42[S]([Ag]8%39[S]([Ag]8[S]%39([Ag][S]%40(c%40c(cc(cc%40)C)C)[Ag][S]([Ag]%40%18[S]([Ag]%18%39%40[Ag]%39%40%43%12[Ag]%12%44%28[Ag]%11%308[Ag]8%11%36%42[Ag]%29%41[Ag]%32%358[Ag]8%28%25%34[Ag]%25%37%39%11[Ag]%11%29%24%28[Ag]%24%23[Ag]%23%28[Ag]%30%18[Ag]%40([Ag]%33%23[Ag]%388%29%24)[Ag]%43%30([Ag]2%11%28[Ag]%14[S]1([Ag]%16)c1c(cc(cc1)C)C)[Ag]34%44%25[Ag]%27%31%12)(c1c(cc(cc1)C)C)[Ag]%17([P](c1ccccc1)(c1ccccc1)c1ccccc1)[S]%15([Ag]%13)c1c(cc(cc1)C)C)(c1c(cc(cc1)C)C)[Ag]%19%20[P](c1ccccc1)(c1ccccc1)c1ccccc1)c1c(cc(cc1)C)C)([Ag]9%10[P](c1ccccc1)(c1ccccc1)c1ccccc1)c1c(cc(cc1)C)C)(c1c(cc(cc1)C)C)[Ag]76[P](c1ccccc1)(c1ccccc1)c1ccccc1)(c1c(cc(cc1)C)C)[Ag]%21%22[P](c1ccccc1)(c1ccccc1)c1ccccc1)c1c(cc(cc1)C)C)(c1c(cc(cc1)C)C)[Ag]5%26[P](c1ccccc1)(c1ccccc1)c1ccccc1)c1c(cc(cc1)C)C)c1c(cc(cc1)C)C)c1c(cc(cc1)C)C)c1c(cc(cc1)C)C)c1c(cc(cc1)C)C)c1c(cc(cc1)C)C)c1c(cc(cc1)C)C)c1c(cc(cc1)C)C)c1c(cc(cc1)C)C)c1c(cc(cc1)C)C)c1c(cc(cc1)C)C)c1c(cc(cc1)C)C)c1c(cc(cc1)C)C)c1c(cc(cc1)C)C)c1c(cc(cc1)C)C)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	[Ag<sub>67</sub>(SPhMe<sub>2</sub>)<sub>32</sub>(PPh<sub>3</sub>)<sub>8</sub>]<sup>3+</sup>: Synthesis, Total Structure, and Optical Properties of a Large Box-Shaped Silver Nanocluster.
Authors of publication	Alhilaly, Mohammad J.; Bootharaju, Megalamane S.; Joshi, Chakra P.; Besong, Tabot M.; Emwas, Abdul-Hamid; Juarez-Mosqueda, Rosalba; Kaappa, Sami; Malola, Sami; Adil, Karim; Shkurenko, Aleksander; Häkkinen, Hannu; Eddaoudi, Mohamed; Bakr, Osman M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	44
Pages of publication	14727 - 14732
a	46.195 ± 0.001 Å
b	48.069 ± 0.001 Å
c	25.6424 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	56940 ± 2 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	37
Hermann-Mauguin space group symbol	C c c 2
Hall space group symbol	C 2 -2c
Residual factor for all reflections	0.0608
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.1443
Weighted residual factors for all reflections included in the refinement	0.1518
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
241364 (current)	2019-11-25	cif/ Adding structures of 4131056 via cif-deposit CGI script.	4131056.cif