Crystallography Open Database

Information card for entry 1517681

Preview

Coordinates	1517681.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H36 Ag5 F9 N12 O10 S4
Calculated formula	C40 H36 Ag5 F9 N12 O10 S4
SMILES	[Ag]1[n]2c3N(c4nc(N(c5[n]6[Ag]7[Ag]89%10([Ag]([n]%11c(N(c%12nc(N(c2ccc3)C)ccc%12)C)cccc%11N(C)c2nc(ccc2)N(c6ccc5)C)[S]179[Ag]8(OS(=O)(=O)C(F)(F)[F]%10)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)C)ccc4)C.CO
Title of publication	A macrocycle-assisted nanoparticlization process for bulk Ag2S
Authors of publication	He, Xin; Wang, Yuechao; Gao, Cai-Yan; Jiang, Hong; Zhao, Liang
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	1
Pages of publication	654
a	10.57 ± 0.002 Å
b	21.277 ± 0.004 Å
c	23.103 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	5195.8 ± 1.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1517
Residual factor for significantly intense reflections	0.1363
Weighted residual factors for significantly intense reflections	0.3604
Weighted residual factors for all reflections included in the refinement	0.3768
Goodness-of-fit parameter for all reflections included in the refinement	1.127
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517681.cif
130982	2015-02-04	cif/ Updating files of 1517680, 1517681, 1517682, 1517683 Original log message: Adding full bibliography for 1517680--1517683.cif.	1517681.cif
123714	2014-09-12	cif/ Adding structures of 1517680, 1517681, 1517682, 1517683 via cif-deposit CGI script.	1517681.cif