Crystallography Open Database

Information card for entry 4115426

Preview

Coordinates	4115426.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H54 Ag2 Cl2 N6 O11 Pt3 S6
Calculated formula	C63 H54 Ag2 Cl2 N6 O11 Pt3 S6
SMILES	[Pt]12([Ag]3([Pt]456([Ag]7([Pt]89(c%10ccsc%10c%10[n]8cccc%10)[n]8c(C%10SC=C[C]79=%10)cccc8)([O]=C(C)C)[C]75C=CSC=7c5[n]4cccc5)[n]4c(C5SC=C[C]36=5)cccc4)[O]=C(C)C)([n]3c(c4sccc14)cccc3)[n]1c(c3sccc23)cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O=C(C)C
Title of publication	A Helical Metal-Metal Bonded Chain via the Pt\ρightarrowAg Dative Bond
Authors of publication	Tadashi Yamaguchi; Fumie Yamazaki; Tasuku Ito
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	743 - 744
a	16.7243 ± 0.0009 Å
b	23.9731 ± 0.0012 Å
c	16.9345 ± 0.0009 Å
α	90°
β	90.625 ± 0.001°
γ	90°
Cell volume	6789.2 ± 0.6 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	8
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	0.0734
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0833
Weighted residual factors for all reflections included in the refinement	0.1097
Goodness-of-fit parameter for all reflections included in the refinement	0.63
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178925 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/54.	4115426.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115426.cif
68941	2012-11-27	cif/ Adding structures of 4115426 via cif-deposit CGI script.	4115426.cif