Crystallography Open Database

Information card for entry 4331869

Preview

Coordinates	4331869.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H64 Ag2 F12 O4 P2 S8
Calculated formula	C48 H64 Ag2 F12 O4 P2 S8
SMILES	[Ag]123([S]4Cc5cc(ccc5)C[S]1CC[O]3CC4)[S]1CCOCC[S]([Ag]3([S]4CCOCC[S]2Cc2cc(ccc2)C4)[S]2Cc4cc(ccc4)C[S]3CCOCC2)Cc2cc(ccc2)C1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Exo-Coordination-Based Supramolecular Silver(I) Complexes of S2O Macrocycles: Effect of Ligand Isomerism on the Structural Diversity
Authors of publication	Seo, Joobeom; Song, Mi Ryoung; Lee, Ji-Eun; Lee, So Young; Yoon, Il; Park, Ki-Min; Kim, Jineun; Jung, Jong Hwa; Park, Sung Bae; Lee, Shim Sung
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	3
Pages of publication	952 - 954
a	17.2521 ± 0.0007 Å
b	16.6342 ± 0.0007 Å
c	21.0769 ± 0.0009 Å
α	90°
β	108.639 ± 0.001°
γ	90°
Cell volume	5731.3 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0695
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.1523
Weighted residual factors for all reflections included in the refinement	0.1718
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179421 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/18.	4331869.cif
97945	2014-01-29	cif/ Adding structures of 4331866, 4331867, 4331868, 4331869, 4331870 via cif-deposit CGI script.	4331869.cif