Crystallography Open Database

Information card for entry 7229542

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Coordinates	7229542.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H28 Ag F6 N2 O2 P S2
Calculated formula	C25 H28 Ag F6 N2 O2 P S2
SMILES	[Ag]12345[S]6Cc7c([O]5Cc5[n]2c(C[O]4c2c(C[S]1CC[NH]3CC6)cccc2)ccc5)cccc7.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Influence of mole-ratio on the coordination behaviour of a ditopic N2O2S2-macrocycle: endo/exocyclic silver(I) coordination polymer exhibiting desolvation-induced SCSC transformation
Authors of publication	Seo, Sujin; Lee, Eunji; Ju, Huiyeong; Kim, Seulgi; Park, In-Hyeok; Jung, Jong Hwa; Lee, Shim Sung
Journal of publication	CrystEngComm
Year of publication	2017
a	7.9615 ± 0.0002 Å
b	11.8938 ± 0.0003 Å
c	14.6343 ± 0.0003 Å
α	100.977 ± 0.001°
β	94.897 ± 0.001°
γ	94.931 ± 0.001°
Cell volume	1348.02 ± 0.06 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0261
Residual factor for significantly intense reflections	0.0239
Weighted residual factors for significantly intense reflections	0.0601
Weighted residual factors for all reflections included in the refinement	0.0615
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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